diff --git a/docs/advanced/elec_properties/hs_matrix.md b/docs/advanced/elec_properties/hs_matrix.md index 9e19121f00..9436b0ad7b 100644 --- a/docs/advanced/elec_properties/hs_matrix.md +++ b/docs/advanced/elec_properties/hs_matrix.md @@ -26,24 +26,47 @@ The rest of the file contains the upper triangular part of the specified matrice The output of $H(R)$ and $S(R)$ matrices is controlled by the keyword [out_mat_hs2](../input_files/input-main.md#out_mat_hs2). This functionality is not available for gamma_only calculations. To generate such matrices for gamma only calculations, users should turn off [gamma_only](../input_files/input-main.md#gamma_only), and explicitly specify that gamma point is the only k point in the KPT file. -For single-point SCF calculations, if nspin = 1 or nspin = 4, two files `hrs1_nao.csr` and `sr_nao.csr` are generated, which contain the Hamiltonian matrix $H(R)$ and overlap matrix $S(R)$ respectively. For nspin = 2, three files `hrs1_nao.csr` and `hrs2_nao.csr` and `sr_nao.csr` are created, where the first two files correspodn to $H(R)$ for spin up and spin down, respectively. +### Output Format -Each file or each section of the appended file starts with three lines, the first gives the current ion/md step, the second gives the dimension of the matrix, and the last indicates how many different `R` are in the file. +The H(R) and S(R) matrices are output in standard Compressed Sparse Row (CSR) format, matching the format used by `out_dmr`. -The rest of the files are arranged in blocks. Each block starts with a line giving the lattice vector `R` and the number of nonzero matrix elements, such as: +For single-point SCF calculations: +- **nspin = 1 or nspin = 4**: Two files `hrs1_nao.csr` and `srs1_nao.csr` are generated, containing the Hamiltonian matrix $H(R)$ and overlap matrix $S(R)$ respectively. +- **nspin = 2**: Three files `hrs1_nao.csr`, `hrs2_nao.csr`, and `srs1_nao.csr` are created, where the first two files correspond to $H(R)$ for spin up and spin down, respectively. +### File Structure + +Each file starts with a header: ``` --3 1 1 1020 + --- Ionic Step 1 --- + # print H matrix in real space H(R) + 1 # number of spin directions + 1 # spin index + 100 # number of localized basis + 50 # number of Bravais lattice vector R + +[UnitCell information] + +#----------------------------------------------------------------------# +# CSR Format # +... + 0 0 0 5 + # CSR values + 1.234e-01 2.345e-02 ... + # CSR column indices + 0 5 10 ... + # CSR row pointers + 0 3 7 ... ``` -which means there are 1020 nonzero elements in the (-3,1,1) cell. +The CSR format stores a sparse m × n matrix M in row form using three arrays (values, column indices, row pointers). According to Wikipedia: -If there is no nonzero matrix element, then the next block starts immediately on the next line. Otherwise, there will be 3 extra lines in the block, which gives the matrix in CSR format. According to Wikipedia: +- The arrays **values** and **column indices** are of length NNZ (number of nonzero entries), and contain the non-zero values and the column indices of those values respectively. +- The array **row pointers** is of length m + 1 and encodes the index where each row starts. The last element is NNZ. -The CSR format stores a sparse m × n matrix M in row form using three (one-dimensional) arrays (V, COL_INDEX, ROW_INDEX). Let NNZ denote the number of nonzero entries in M. (Note that zero-based indices shall be used here.) +### Precision Control - - The arrays V and COL_INDEX are of length NNZ, and contain the non-zero values and the column indices of those values respectively. - - The array ROW_INDEX is of length m + 1 and encodes the index in V and COL_INDEX where the given row starts. This is equivalent to ROW_INDEX[j] encoding the total number of nonzeros above row j. The last element is NNZ , i.e., the fictitious index in V immediately after the last valid index NNZ - 1. +Use `out_mat_hs2 1 12` to output with 12-digit precision (default is 8). For calculations involving ionic movements, the output frequency of the matrix is controlled by [out_freq_ion](../input_files/input-main.md#out_freq_ion) and [out_app_flag](../input_files/input-main.md#out_app_flag). diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index e61c1399d8..a86ccb6c48 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -994,8 +994,9 @@ ### pw_diag_nmax - **Type**: Integer +- **Availability**: *basis_type==pw, ks_solver==cg/dav/dav_subspace/bpcg* - **Description**: Only useful when you use ks_solver = cg/dav/dav_subspace/bpcg. It indicates the maximal iteration number for cg/david/dav_subspace/bpcg method. -- **Default**: 40 +- **Default**: 50 ### pw_diag_ndim @@ -1934,12 +1935,12 @@ ### out_mat_hs2 -- **Type**: Boolean +- **Type**: Boolean \[Integer\](optional) - **Availability**: *Numerical atomic orbital basis (not gamma-only algorithm)* - **Description**: Whether to print files containing the Hamiltonian matrix and overlap matrix into files in the directory OUT.${suffix}. For more information, please refer to hs_matrix.md. > Note: In the 3.10-LTS version, the file names are data-HR-sparse_SPIN0.csr and data-SR-sparse_SPIN0.csr, etc. -- **Default**: False +- **Default**: False [8] - **Unit**: Ry ### out_mat_tk @@ -1954,42 +1955,42 @@ ### out_mat_r -- **Type**: Boolean +- **Type**: Boolean \[Integer\](optional) - **Availability**: *Numerical atomic orbital basis (not gamma-only algorithm)* -- **Description**: Whether to print the matrix representation of the position matrix into a file named rr.csr in the directory OUT.${suffix}. If calculation is set to get_s, the position matrix can be obtained without scf iterations. For more information, please refer to position_matrix.md. +- **Description**: Whether to print the matrix representation of the position matrix into files named rxrs1_nao.csr, ryrs1_nao.csr, rzrs1_nao.csr in the directory OUT.${suffix}. If calculation is set to get_s, the position matrix can be obtained without scf iterations. For more information, please refer to position_matrix.md. > Note: In the 3.10-LTS version, the file name is data-rR-sparse.csr. -- **Default**: False +- **Default**: False 8 - **Unit**: Bohr ### out_mat_t -- **Type**: Boolean +- **Type**: Boolean \[Integer\](optional) - **Availability**: *Numerical atomic orbital basis (not gamma-only algorithm)* - **Description**: Generate files containing the kinetic energy matrix. The format will be the same as the Hamiltonian matrix and overlap matrix as mentioned in out_mat_hs2. The name of the files will be trs1_nao.csr and so on. Also controled by out_freq_ion and out_app_flag. > Note: In the 3.10-LTS version, the file name is data-TR-sparse_SPIN0.csr. -- **Default**: False +- **Default**: False 8 - **Unit**: Ry ### out_mat_dh -- **Type**: Boolean +- **Type**: Integer - **Availability**: *Numerical atomic orbital basis (not gamma-only algorithm)* - **Description**: Whether to print files containing the derivatives of the Hamiltonian matrix. The format will be the same as the Hamiltonian matrix and overlap matrix as mentioned in out_mat_hs2. The name of the files will be dhrxs1_nao.csr, dhrys1_nao.csr, dhrzs1_nao.csr and so on. Also controled by out_freq_ion and out_app_flag. > Note: In the 3.10-LTS version, the file name is data-dHRx-sparse_SPIN0.csr and so on. -- **Default**: False +- **Default**: 0 8 - **Unit**: Ry/Bohr ### out_mat_ds -- **Type**: Boolean +- **Type**: Boolean \[Integer\](optional) - **Availability**: *Numerical atomic orbital basis (not gamma-only algorithm)* -- **Description**: Whether to print files containing the derivatives of the overlap matrix. The format will be the same as the overlap matrix as mentioned in out_mat_dh. The name of the files will be dsrxs1.csr and so on. Also controled by out_freq_ion and out_app_flag. This feature can be used with calculation get_s. +- **Description**: Whether to print files containing the derivatives of the overlap matrix. The format will be the same as the overlap matrix as mentioned in out_mat_dh. The name of the files will be dsxrs1_nao.csr and so on. Also controled by out_freq_ion and out_app_flag. This feature can be used with calculation get_s. > Note: In the 3.10-LTS version, the file name is data-dSRx-sparse_SPIN0.csr and so on. -- **Default**: False +- **Default**: False 8 - **Unit**: Ry/Bohr ### out_mat_xc @@ -2004,12 +2005,12 @@ ### out_mat_xc2 -- **Type**: Boolean +- **Type**: Boolean \[Integer\](optional) - **Availability**: *Numerical atomic orbital (NAO) basis* -- **Description**: Whether to print the exchange-correlation matrices in numerical orbital representation: in CSR format in the directory OUT.s. +- **Description**: Whether to print the exchange-correlation matrices in numerical orbital representation: in CSR format in the directory OUT.${suffix}. The name of the files will be vxcrs1_nao.csr and so on. > Note: In the 3.10-LTS version, the file name is Vxc_R_spin$s and so on. -- **Default**: False +- **Default**: False 8 - **Unit**: Ry ### out_mat_l diff --git a/docs/advanced/interface/TB2J.md b/docs/advanced/interface/TB2J.md index 2848d4b573..774c109170 100644 --- a/docs/advanced/interface/TB2J.md +++ b/docs/advanced/interface/TB2J.md @@ -122,7 +122,9 @@ After the key parameter `out_mat_hs2` is turned on, the Hamiltonian matrix $H(R) suffix Fe ``` -specifies the suffix of the output, in this calculation, we set the path to the directory of the DFT calculation, which is the current directory (".") and the suffix to Fe. +specifies the suffix of the output, in this calculation, we set the path to the directory of the DFT calculation, which is the current directory (".") and the suffix to Fe. + +> **Note (ABACUS v3.9.0.25+):** Starting from ABACUS v3.9.0.25, the output format has changed to standard CSR format with filenames `hrs1_nao.csr`, `hrs2_nao.csr` (for nspin=2), and `srs1_nao.csr`. The parameter `out_mat_hs2` now supports optional precision control: `out_mat_hs2 1 8` (default 8 digits). TB2J v0.9.0+ is required to read the new format. For older TB2J versions, please use ABACUS v3.8.x or earlier. #### 2. Perform TB2J calculation: @@ -130,7 +132,7 @@ specifies the suffix of the output, in this calculation, we set the path to the abacus2J.py --path . --suffix Fe --elements Fe --kmesh 7 7 7 ``` -This first read the atomic structures from th `STRU` file, then read the Hamiltonian and the overlap matrices stored in the files named starting from `data-HR-*` and `data-SR-*` files. It also read the fermi energy from the `OUT.Fe/running_scf.log` file. +This first reads the atomic structures from the `STRU` file, then reads the Hamiltonian and overlap matrices. For ABACUS v3.9.0.25+, the matrices are stored in `hrs1_nao.csr`, `hrs2_nao.csr` (nspin=2), and `srs1_nao.csr` files. For older versions, they are in `data-HR-*` and `data-SR-*` files. It also reads the fermi energy from the `OUT.Fe/running_scf.log` file. With the command above, we can calculate the $J$ with a $7 \times 7 \times 7$ k-point grid. This allows for the calculation of exchange between spin pairs between $7 \times 7 \times 7$ supercell. Note: the kmesh is not dense enough for a practical calculation. For a very dense k-mesh, the `--rcut` option can be used to set the maximum distance of the magnetic interactions and thus reduce the computation cost. But be sure that the cutoff is not too small. diff --git a/docs/advanced/interface/deeph.md b/docs/advanced/interface/deeph.md index 02d627272b..aa60ab6de5 100644 --- a/docs/advanced/interface/deeph.md +++ b/docs/advanced/interface/deeph.md @@ -16,7 +16,13 @@ The first stage is during the data preparation phase, where we need to run a ser out_mat_hs2 1 ``` -Files named data-HR-sparse_SPIN`${x}`.csr and data-SR-sparse_SPIN`${x}`.csr will be generated, which contain the Hamiltonian and overlap matrices respectively in csr format. `${x}` takes value of 0 or 1, based on the spin component. More details on this keyword can be found in the [list of input keywords](../input_files/input-main.md#out_mat_hs2). +**For ABACUS v3.9.0.25+:** Files named `hrs1_nao.csr`, `hrs2_nao.csr` (for nspin=2), and `srs1_nao.csr` will be generated in `OUT.${suffix}/` directory, containing the Hamiltonian and overlap matrices in standard CSR format. You can optionally specify precision: `out_mat_hs2 1 8` (default 8 digits). + +**For ABACUS v3.8.x and earlier:** Files named `data-HR-sparse_SPIN${x}.csr` and `data-SR-sparse_SPIN${x}.csr` will be generated, where `${x}` takes value of 0 or 1 based on the spin component. + +> **Note:** DeepH v1.0.0+ is required to read the new CSR format from ABACUS v3.9.0.25+. For older DeepH versions, please use ABACUS v3.8.x or earlier. + +More details on this keyword can be found in the [list of input keywords](../input_files/input-main.md#out_mat_hs2). The second stage is during the inference phase. After DeepH training completes, we can apply the model to predict the Hamiltonian on other systems. For that purpose, we also need the overlap matrices from the new systems, but no SCF calculation is required. diff --git a/docs/advanced/interface/migration-guide-csr-format.md b/docs/advanced/interface/migration-guide-csr-format.md new file mode 100644 index 0000000000..b93b02c2d0 --- /dev/null +++ b/docs/advanced/interface/migration-guide-csr-format.md @@ -0,0 +1,368 @@ +# Migration Guide: New CSR Format for H(R) and S(R) Matrices + +## Overview + +Starting from ABACUS v3.9.0.25, the output format for Hamiltonian H(R) and overlap S(R) matrices has been unified to use standard CSR (Compressed Sparse Row) format, matching the format used by `out_dmr` for density matrices. + +This change affects downstream tools that read H(R) and S(R) matrices, including: +- TB2J (magnetic exchange parameters) +- DeepH (machine learning Hamiltonian) +- pyATB (tight-binding analysis) +- Custom analysis scripts + +## What Changed + +### File Names + +**Old format (ABACUS ≤ v3.8.x):** +``` +OUT.${suffix}/data-HR-sparse_SPIN0.csr +OUT.${suffix}/data-HR-sparse_SPIN1.csr (nspin=2 only) +OUT.${suffix}/data-SR-sparse_SPIN0.csr +``` + +**New format (ABACUS ≥ v3.9.0.25):** +``` +OUT.${suffix}/hrs1_nao.csr +OUT.${suffix}/hrs2_nao.csr (nspin=2 only) +OUT.${suffix}/srs1_nao.csr +``` + +### File Format + +Both old and new formats use CSR structure, but with different headers and metadata. + +#### Old Format Header +``` +STEP: 0 +Matrix Dimension of H(R): 26 +Matrix number of H(R): 183 +0 0 0 41 +[sparse data] +``` + +#### New Format Header +``` + --- Ionic Step 1 --- + # print H matrix in real space H(R) + 1 # number of spin directions + 1 # spin index + 26 # number of localized basis + 183 # number of Bravais lattice vector R + + user_defined_lattice + 5.39761 + 0 0.5 0.5 + 0.5 0 0.5 + 0.5 0.5 0 + Si + 2 + Direct + 0 0 0 + 0.25 0.25 0.25 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + 0 0 0 41 + # CSR values + [values] + # CSR column indices + [indices] + # CSR row pointers + [pointers] +``` + +### Key Differences + +1. **UnitCell Information**: New format includes complete unit cell information (lattice vectors, atomic positions) +2. **Header Format**: New format uses descriptive comments with `#` prefix +3. **Section Labels**: New format explicitly labels CSR sections ("# CSR values", "# CSR column indices", "# CSR row pointers") +4. **Ionic Step**: New format uses "Ionic Step N" instead of "STEP: N" +5. **Precision Control**: New format supports optional precision parameter: `out_mat_hs2 1 12` (default 8) + +## Migration Steps for Tool Developers + +### 1. Detect Format Version + +```python +def detect_format_version(filename): + """Detect whether file uses old or new CSR format.""" + with open(filename, 'r') as f: + first_line = f.readline().strip() + if first_line.startswith('---'): + return 'new' # v3.9.0.25+ + elif first_line.startswith('STEP:'): + return 'old' # v3.8.x and earlier + else: + raise ValueError(f"Unknown format in {filename}") +``` + +### 2. Parse New Format + +```python +def parse_new_csr_format(filename): + """Parse new CSR format (ABACUS v3.9.0.25+).""" + with open(filename, 'r') as f: + lines = f.readlines() + + # Parse header + ionic_step = None + nspin = None + ispin = None + nbasis = None + nR = None + + i = 0 + while i < len(lines): + line = lines[i].strip() + + # Parse ionic step + if line.startswith('---') and 'Ionic Step' in line: + ionic_step = int(line.split()[-2]) + + # Parse metadata + elif '#' in line: + parts = line.split('#') + if len(parts) == 2: + value_str = parts[0].strip() + comment = parts[1].strip() + + if 'number of spin directions' in comment: + nspin = int(value_str) + elif 'spin index' in comment: + ispin = int(value_str) + elif 'number of localized basis' in comment: + nbasis = int(value_str) + elif 'number of Bravais lattice vector R' in comment: + nR = int(value_str) + + # Parse unit cell (optional, can be skipped if not needed) + elif line == 'user_defined_lattice': + # Read lattice constant and vectors + i += 1 + lat0 = float(lines[i].strip()) + latvec = [] + for j in range(3): + i += 1 + latvec.append([float(x) for x in lines[i].split()]) + # Continue parsing atomic positions if needed... + + # Start of CSR data + elif line.startswith('#------') and 'CSR Format' in line: + i += 1 + break + + i += 1 + + # Parse R vectors and CSR data + R_vectors = [] + HR_data = {} + + while i < len(lines): + line = lines[i].strip() + + # R vector line: Rx Ry Rz nnz + if line and not line.startswith('#') and len(line.split()) == 4: + parts = [int(x) for x in line.split()] + Rx, Ry, Rz, nnz = parts + R_key = (Rx, Ry, Rz) + R_vectors.append(R_key) + + # Read CSR values + i += 1 + while lines[i].strip().startswith('#'): + i += 1 + values = [] + while i < len(lines) and not lines[i].strip().startswith('#'): + values.extend([float(x) for x in lines[i].split()]) + i += 1 + if len(values) >= nnz: + break + + # Read column indices + while lines[i].strip().startswith('#'): + i += 1 + col_indices = [] + while i < len(lines) and not lines[i].strip().startswith('#'): + col_indices.extend([int(x) for x in lines[i].split()]) + i += 1 + if len(col_indices) >= nnz: + break + + # Read row pointers + while lines[i].strip().startswith('#'): + i += 1 + row_ptrs = [] + while i < len(lines) and lines[i].strip(): + parts = lines[i].split() + if len(parts) == 4 and all(x.isdigit() or x.lstrip('-').isdigit() for x in parts[:3]): + # Next R vector + break + row_ptrs.extend([int(x) for x in parts]) + i += 1 + if len(row_ptrs) >= nbasis + 1: + break + + HR_data[R_key] = { + 'values': values[:nnz], + 'col_indices': col_indices[:nnz], + 'row_ptrs': row_ptrs[:nbasis+1] + } + else: + i += 1 + + return { + 'ionic_step': ionic_step, + 'nspin': nspin, + 'ispin': ispin, + 'nbasis': nbasis, + 'nR': nR, + 'R_vectors': R_vectors, + 'data': HR_data + } +``` + +### 3. Backward Compatibility + +To support both old and new formats: + +```python +def read_hamiltonian(filename): + """Read Hamiltonian matrix supporting both old and new formats.""" + format_version = detect_format_version(filename) + + if format_version == 'new': + return parse_new_csr_format(filename) + else: + return parse_old_csr_format(filename) # Your existing parser +``` + +## Tool-Specific Updates + +### TB2J + +**Required version:** TB2J v0.9.0+ + +**Changes needed:** +- Update file name detection to look for `hrs*_nao.csr` and `srs*_nao.csr` +- Update parser to handle new header format with UnitCell information +- Update parser to skip comment lines starting with `#` + +**Example:** +```python +# In abacus2J.py or relevant parser +def find_hr_files(path, suffix): + """Find HR files supporting both old and new formats.""" + import os + import glob + + # Try new format first (v3.9.0.25+) + new_pattern = os.path.join(path, f"OUT.{suffix}", "hrs*_nao.csr") + hr_files = glob.glob(new_pattern) + + if hr_files: + return sorted(hr_files), 'new' + + # Fall back to old format + old_pattern = os.path.join(path, f"OUT.{suffix}", "data-HR-sparse_SPIN*.csr") + hr_files = glob.glob(old_pattern) + + return sorted(hr_files), 'old' +``` + +### DeepH + +**Required version:** DeepH v1.0.0+ + +**Changes needed:** +- Update `parse_abacus.py` to handle new file names +- Update CSR parser to skip UnitCell section +- Update parser to handle comment lines with `#` prefix + +### pyATB + +**Changes needed:** +- Update file I/O module to detect and parse new format +- Add format version detection +- Maintain backward compatibility with old format + +## Testing Your Migration + +### 1. Generate Test Files + +Run ABACUS with both old and new versions: + +```bash +# Old version (v3.8.x) +abacus_old > log_old + +# New version (v3.9.0.25+) +abacus_new > log_new +``` + +### 2. Verify Numerical Equivalence + +The CSR data (values, indices, pointers) should be numerically identical between old and new formats, only the header differs. + +```python +def compare_csr_data(old_file, new_file): + """Verify that CSR data is numerically equivalent.""" + old_data = parse_old_csr_format(old_file) + new_data = parse_new_csr_format(new_file) + + import numpy as np + + for R in old_data['R_vectors']: + old_vals = np.array(old_data['data'][R]['values']) + new_vals = np.array(new_data['data'][R]['values']) + + assert np.allclose(old_vals, new_vals, rtol=1e-10), \ + f"Values differ for R={R}" + + assert old_data['data'][R]['col_indices'] == new_data['data'][R]['col_indices'], \ + f"Column indices differ for R={R}" + + assert old_data['data'][R]['row_ptrs'] == new_data['data'][R]['row_ptrs'], \ + f"Row pointers differ for R={R}" + + print("✓ CSR data is numerically equivalent") +``` + +## Additional Features + +### Precision Control + +The new format supports precision control via the second parameter: + +``` +out_mat_hs2 1 8 # 8 digits (default) +out_mat_hs2 1 12 # 12 digits (higher precision) +out_mat_hs2 1 5 # 5 digits (lower precision, smaller files) +``` + +This affects the output format of floating-point values in the CSR data. + +## Support and Resources + +- **ABACUS Documentation:** [https://abacus.deepmodeling.com/](https://abacus.deepmodeling.com/) +- **GitHub Issues:** [https://github.com/deepmodeling/abacus-develop/issues](https://github.com/deepmodeling/abacus-develop/issues) +- **Design Document:** `docs/plans/2026-02-28-unify-out-mat-hs2-design.md` +- **Implementation Plan:** `docs/plans/2026-02-28-unify-out-mat-hs2-plan.md` + +## Summary + +The new CSR format provides: +- ✅ Unified interface with `out_dmr` output +- ✅ Complete UnitCell information in output files +- ✅ Precision control for output values +- ✅ Better documentation with inline comments +- ✅ Clearer section labels for easier parsing + +Tool developers should update their parsers to support the new format while maintaining backward compatibility with the old format for users running older ABACUS versions. diff --git a/docs/parameters.yaml b/docs/parameters.yaml index ecfaa8906c..d03f8d3262 100644 --- a/docs/parameters.yaml +++ b/docs/parameters.yaml @@ -3004,12 +3004,12 @@ parameters: availability: Numerical atomic orbital basis - name: out_mat_hs2 category: Output information - type: Boolean + type: "Boolean \\[Integer\\](optional)" description: | Whether to print files containing the Hamiltonian matrix and overlap matrix into files in the directory OUT.${suffix}. For more information, please refer to hs_matrix.md. [NOTE] In the 3.10-LTS version, the file names are data-HR-sparse_SPIN0.csr and data-SR-sparse_SPIN0.csr, etc. - default_value: "False" + default_value: "False [8]" unit: Ry availability: Numerical atomic orbital basis (not gamma-only algorithm) - name: out_mat_tk @@ -3024,42 +3024,42 @@ parameters: availability: Numerical atomic orbital basis - name: out_mat_r category: Output information - type: Boolean + type: "Boolean \\[Integer\\](optional)" description: | - Whether to print the matrix representation of the position matrix into a file named rr.csr in the directory OUT.${suffix}. If calculation is set to get_s, the position matrix can be obtained without scf iterations. For more information, please refer to position_matrix.md. + Whether to print the matrix representation of the position matrix into files named rxrs1_nao.csr, ryrs1_nao.csr, rzrs1_nao.csr in the directory OUT.${suffix}. If calculation is set to get_s, the position matrix can be obtained without scf iterations. For more information, please refer to position_matrix.md. [NOTE] In the 3.10-LTS version, the file name is data-rR-sparse.csr. - default_value: "False" + default_value: False 8 unit: Bohr availability: Numerical atomic orbital basis (not gamma-only algorithm) - name: out_mat_t category: Output information - type: Boolean + type: "Boolean \\[Integer\\](optional)" description: | Generate files containing the kinetic energy matrix. The format will be the same as the Hamiltonian matrix and overlap matrix as mentioned in out_mat_hs2. The name of the files will be trs1_nao.csr and so on. Also controled by out_freq_ion and out_app_flag. [NOTE] In the 3.10-LTS version, the file name is data-TR-sparse_SPIN0.csr. - default_value: "False" + default_value: False 8 unit: Ry availability: Numerical atomic orbital basis (not gamma-only algorithm) - name: out_mat_dh category: Output information - type: Boolean + type: Integer description: | Whether to print files containing the derivatives of the Hamiltonian matrix. The format will be the same as the Hamiltonian matrix and overlap matrix as mentioned in out_mat_hs2. The name of the files will be dhrxs1_nao.csr, dhrys1_nao.csr, dhrzs1_nao.csr and so on. Also controled by out_freq_ion and out_app_flag. [NOTE] In the 3.10-LTS version, the file name is data-dHRx-sparse_SPIN0.csr and so on. - default_value: "False" + default_value: 0 8 unit: Ry/Bohr availability: Numerical atomic orbital basis (not gamma-only algorithm) - name: out_mat_ds category: Output information - type: Boolean + type: "Boolean \\[Integer\\](optional)" description: | - Whether to print files containing the derivatives of the overlap matrix. The format will be the same as the overlap matrix as mentioned in out_mat_dh. The name of the files will be dsrxs1.csr and so on. Also controled by out_freq_ion and out_app_flag. This feature can be used with calculation get_s. + Whether to print files containing the derivatives of the overlap matrix. The format will be the same as the overlap matrix as mentioned in out_mat_dh. The name of the files will be dsxrs1_nao.csr and so on. Also controled by out_freq_ion and out_app_flag. This feature can be used with calculation get_s. [NOTE] In the 3.10-LTS version, the file name is data-dSRx-sparse_SPIN0.csr and so on. - default_value: "False" + default_value: False 8 unit: Ry/Bohr availability: Numerical atomic orbital basis (not gamma-only algorithm) - name: out_mat_xc @@ -3074,12 +3074,12 @@ parameters: availability: Numerical atomic orbital (NAO) and NAO-in-PW basis - name: out_mat_xc2 category: Output information - type: Boolean + type: "Boolean \\[Integer\\](optional)" description: | - Whether to print the exchange-correlation matrices in numerical orbital representation: in CSR format in the directory OUT.s. + Whether to print the exchange-correlation matrices in numerical orbital representation: in CSR format in the directory OUT.${suffix}. The name of the files will be vxcrs1_nao.csr and so on. [NOTE] In the 3.10-LTS version, the file name is Vxc_R_spin$s and so on. - default_value: "False" + default_value: False 8 unit: Ry availability: Numerical atomic orbital (NAO) basis - name: out_mat_l diff --git a/source/source_esolver/esolver_gets.cpp b/source/source_esolver/esolver_gets.cpp index 68e9ae5a45..c66e33bce6 100644 --- a/source/source_esolver/esolver_gets.cpp +++ b/source/source_esolver/esolver_gets.cpp @@ -131,14 +131,14 @@ void ESolver_GetS::runner(UnitCell& ucell, const int istep) auto* hamilt_ptr = static_cast>*>(this->p_hamilt); ModuleIO::output_SR(pv, gd, hamilt_ptr, fn); - if (PARAM.inp.out_mat_r) + if (PARAM.inp.out_mat_r[0]) { cal_r_overlap_R r_matrix; r_matrix.init(ucell, pv, orb_); r_matrix.out_rR(ucell, gd, istep); } - if (PARAM.inp.out_mat_ds) + if (PARAM.inp.out_mat_ds[0]) { LCAO_HS_Arrays HS_Arrays; // store sparse arrays //! Print out sparse matrix diff --git a/source/source_hamilt/module_xc/xc_functional_libxc.cpp b/source/source_hamilt/module_xc/xc_functional_libxc.cpp index 3b1595a3a5..e94f3b9590 100644 --- a/source/source_hamilt/module_xc/xc_functional_libxc.cpp +++ b/source/source_hamilt/module_xc/xc_functional_libxc.cpp @@ -287,7 +287,7 @@ XC_Functional_Libxc::init_func(const std::vector &func_id, void XC_Functional_Libxc::finish_func(std::vector &funcs) { - for(xc_func_type func : funcs) + for(xc_func_type& func : funcs) { xc_func_end(&func); } diff --git a/source/source_io/module_ctrl/ctrl_runner_lcao.cpp b/source/source_io/module_ctrl/ctrl_runner_lcao.cpp index a9032cbb0a..15265df0e7 100644 --- a/source/source_io/module_ctrl/ctrl_runner_lcao.cpp +++ b/source/source_io/module_ctrl/ctrl_runner_lcao.cpp @@ -76,7 +76,7 @@ void ctrl_runner_lcao(UnitCell& ucell, // unitcell ); } - if (inp.out_mat_xc2) + if (inp.out_mat_xc2[0]) { ModuleIO::write_Vxc_R(inp.nspin, &pv, diff --git a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp index ac19cafdd9..0271c3daf4 100644 --- a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp +++ b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp @@ -10,6 +10,7 @@ #include "../module_unk/berryphase.h" // use berryphase #include "../module_hs/cal_pLpR.h" // use AngularMomentumCalculator() #include "source_io/module_hs/output_mat_sparse.h" // use ModuleIO::output_mat_sparse() +#include "../module_hs/write_HS_R.h" // use ModuleIO::write_hsr() #include "../module_mulliken/output_mulliken.h" // use cal_mag() #include "../module_wannier/to_wannier90_lcao.h" // use toWannier90_LCAO #include "../module_wannier/to_wannier90_lcao_in_pw.h" // use toWannier90_LCAO_IN_PW @@ -214,16 +215,27 @@ void ModuleIO::ctrl_scf_lcao(UnitCell& ucell, #endif //------------------------------------------------------------------ - //! 7) Output matrices, where O can be chosen as - //! H, S, dH, dS, T, r. The format is CSR format. + //! 7a) Output H(R) and S(R) matrices in CSR format + //------------------------------------------------------------------ + if (inp.out_mat_hs2[0]) + { + const int precision = inp.out_mat_hs2[1]; + std::vector*> hr_vec = p_hamilt->getHR_vector(); + const hamilt::HContainer* sr = p_hamilt->getSR(); + + ModuleIO::write_hsr(hr_vec, sr, &ucell, precision, pv, + out_app_flag, ucell.get_iat2iwt(), ucell.nat, istep); + } + + //------------------------------------------------------------------ + //! 7b) Output dH, dS, T, r matrices (old sparse path, without H/S) //------------------------------------------------------------------ hamilt::Hamilt* p_ham_tk = static_cast*>(p_hamilt); - ModuleIO::output_mat_sparse(inp.out_mat_hs2, - inp.out_mat_dh, - inp.out_mat_ds, - inp.out_mat_t, - inp.out_mat_r, + ModuleIO::output_mat_sparse(inp.out_mat_dh[0], + inp.out_mat_ds[0], + inp.out_mat_t[0], + inp.out_mat_r[0], istep, pelec->pot->get_eff_v(), pv, @@ -463,7 +475,7 @@ void ModuleIO::ctrl_scf_lcao(UnitCell& ucell, //------------------------------------------------------------------ //! 18) Calculate and output asynchronous overlap matrix for Hefei-NAMD //------------------------------------------------------------------ - if (inp.cal_syns && (istep > 0 || inp.init_vel)) + if (inp.cal_syns[0] > 0 && (istep > 0 || inp.init_vel)) { ModuleBase::TITLE("ModuleIO", "output_namd_async_overlap"); ModuleBase::timer::start("ModuleIO", "output_namd_async_overlap"); @@ -481,8 +493,8 @@ void ModuleIO::ctrl_scf_lcao(UnitCell& ucell, &gd, two_center_bundle.overlap_orb.get()); - // Use same precision as DMR output (default 8 if not specified) - const int precision = inp.out_dmr[0] > 0 ? inp.out_dmr[1] : 8; + // Use precision from cal_syns[1] (default 8 if not specified) + const int precision = inp.cal_syns[1]; const Parallel_Orbitals* paraV = p_hamilt->getSR()->get_paraV(); hamilt::HContainer* SR_async = overlap_async->calculate_SR_async(ucell, PARAM.mdp.md_dt, paraV); overlap_async->output_SR_async_csr(istep, SR_async, precision); diff --git a/source/source_io/module_hs/output_mat_sparse.cpp b/source/source_io/module_hs/output_mat_sparse.cpp index 4f8b04ec29..9f31352b43 100644 --- a/source/source_io/module_hs/output_mat_sparse.cpp +++ b/source/source_io/module_hs/output_mat_sparse.cpp @@ -6,8 +6,7 @@ namespace ModuleIO { template -void output_mat_sparse(const bool& out_mat_hsR, - const bool& out_mat_dh, +void output_mat_sparse(const bool& out_mat_dh, const bool& out_mat_ds, const bool& out_mat_t, const bool& out_mat_r, @@ -24,12 +23,6 @@ void output_mat_sparse(const bool& out_mat_hsR, { LCAO_HS_Arrays HS_Arrays; // store sparse arrays - //! generate a file containing the Hamiltonian and S(overlap) matrices - if (out_mat_hsR) - { - output_HSR(ucell, istep, pv, HS_Arrays, grid, kv, *p_dftu, p_ham); - } - //! generate a file containing the kinetic energy matrix if (out_mat_t) { @@ -44,10 +37,10 @@ void output_mat_sparse(const bool& out_mat_hsR, ucell, pv, HS_Arrays, - grid, // mohan add 2024-04-06 + grid, two_center_bundle, orb, - kv); // LiuXh add 2019-07-15 + kv); } //! generate a file containing the derivatives of the overlap matrix (in Ry/Bohr) if (out_mat_ds) @@ -56,7 +49,7 @@ void output_mat_sparse(const bool& out_mat_hsR, ucell, pv, HS_Arrays, - grid, // mohan add 2024-04-06 + grid, two_center_bundle, orb, kv); @@ -67,21 +60,13 @@ void output_mat_sparse(const bool& out_mat_hsR, { cal_r_overlap_R r_matrix; r_matrix.init(ucell, pv, orb); - if (out_mat_hsR) - { - r_matrix.out_rR_other(ucell, istep, HS_Arrays.output_R_coor); - } - else - { - r_matrix.out_rR(ucell, grid, istep); - } + r_matrix.out_rR(ucell, grid, istep); } return; } -template void output_mat_sparse(const bool& out_mat_hsR, - const bool& out_mat_dh, +template void output_mat_sparse(const bool& out_mat_dh, const bool& out_mat_ds, const bool& out_mat_t, const bool& out_mat_r, @@ -96,8 +81,7 @@ template void output_mat_sparse(const bool& out_mat_hsR, hamilt::Hamilt* p_ham, Plus_U* p_dftu); -template void output_mat_sparse>(const bool& out_mat_hsR, - const bool& out_mat_dh, +template void output_mat_sparse>(const bool& out_mat_dh, const bool& out_mat_ds, const bool& out_mat_t, const bool& out_mat_r, diff --git a/source/source_io/module_hs/output_mat_sparse.h b/source/source_io/module_hs/output_mat_sparse.h index ec9af7af72..028211cf78 100644 --- a/source/source_io/module_hs/output_mat_sparse.h +++ b/source/source_io/module_hs/output_mat_sparse.h @@ -10,10 +10,9 @@ namespace ModuleIO { -/// @brief the output interface to write the sparse matrix of H, S, T, and r -template -void output_mat_sparse(const bool& out_mat_hsR, - const bool& out_mat_dh, +/// @brief the output interface to write the sparse matrix of dH, dS, T, and r +template +void output_mat_sparse(const bool& out_mat_dh, const bool& out_mat_ds, const bool& out_mat_t, const bool& out_mat_r, @@ -23,10 +22,10 @@ void output_mat_sparse(const bool& out_mat_hsR, const TwoCenterBundle& two_center_bundle, const LCAO_Orbitals& orb, UnitCell& ucell, - const Grid_Driver& grid, // mohan add 2024-04-06 + const Grid_Driver& grid, const K_Vectors& kv, hamilt::Hamilt* p_ham, - Plus_U* p_dftu); // mohan add 20251107 + Plus_U* p_dftu); } // namespace ModuleIO #endif // OUTPUT_MAT_SPARSE_H diff --git a/source/source_io/module_hs/write_HS_R.cpp b/source/source_io/module_hs/write_HS_R.cpp index 36116bdc40..2a16db86d1 100644 --- a/source/source_io/module_hs/write_HS_R.cpp +++ b/source/source_io/module_hs/write_HS_R.cpp @@ -8,116 +8,38 @@ #include "source_lcao/spar_st.h" #include "write_HS_sparse.h" -// if 'binary=true', output binary file. -// The 'sparse_thr' is the accuracy of the sparse matrix. -// If the absolute value of the matrix element is less than or equal to the -// 'sparse_thr', it will be ignored. -template -void ModuleIO::output_HSR(const UnitCell& ucell, - const int& istep, - const Parallel_Orbitals& pv, - LCAO_HS_Arrays& HS_Arrays, - const Grid_Driver& grid, // mohan add 2024-04-06 - const K_Vectors& kv, - Plus_U &dftu, // mohan add 20251107 - hamilt::Hamilt* p_ham, -#ifdef __EXX - const std::vector>>>* Hexxd, - const std::vector>>>>* Hexxc, -#endif - const std::string& SR_filename, - const std::string& HR_filename_up, - const std::string HR_filename_down, - const bool& binary, - const double& sparse_thr) +namespace { +// Helper: Convert sparse map to HContainer +template +hamilt::HContainer* sparse_map_to_hcontainer( + const std::map, std::map>>& sparse_map, + const Parallel_Orbitals& pv, + const int nbasis) { + hamilt::HContainer* hc = new hamilt::HContainer(&pv); + hc->set_zero(); - ModuleBase::TITLE("ModuleIO", "output_HSR"); - ModuleBase::timer::start("ModuleIO", "output_HSR"); - - GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; - GlobalV::ofs_running << " | |" << std::endl; - GlobalV::ofs_running << " | #Print out Hamiltonian matrix H(R) or overlap matrix S(R)# |" << std::endl; - GlobalV::ofs_running << " | Use numerical atomic orbitals basis. Here R is the Bravis lattice |" << std::endl; - GlobalV::ofs_running << " | |" << std::endl; - GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl; - - const int nspin = PARAM.inp.nspin; - - if (nspin == 1 || nspin == 4) + for (const auto& r_entry : sparse_map) { - const int spin_now = 0; - // jingan add 2021-6-4, modify 2021-12-2 - sparse_format::cal_HSR(ucell, - dftu, // mohan add 20251107 - pv, - HS_Arrays, - grid, - spin_now, - sparse_thr, - kv.nmp, - p_ham -#ifdef __EXX - , - Hexxd, - Hexxc -#endif - ); - } - else if (nspin == 2) - { - int spin_now = 1; - - // save HR of spin down first (the current spin always be down) - sparse_format::cal_HSR(ucell, - dftu, - pv, - HS_Arrays, - grid, - spin_now, - sparse_thr, - kv.nmp, - p_ham -#ifdef __EXX - , - Hexxd, - Hexxc -#endif - ); - - // cal HR of the spin up - if (PARAM.inp.vl_in_h) + const auto& R = r_entry.first; + for (const auto& row_entry : r_entry.second) { - const int ik = 0; - p_ham->refresh(); - p_ham->updateHk(ik); - spin_now = 0; + const size_t row = row_entry.first; + for (const auto& col_entry : row_entry.second) + { + hc->set_value(R.x, R.y, R.z, row, col_entry.first, col_entry.second); + } } - - sparse_format::cal_HSR(ucell, - dftu, - pv, - HS_Arrays, - grid, - spin_now, - sparse_thr, - kv.nmp, - p_ham -#ifdef __EXX - , - Hexxd, - Hexxc -#endif - ); } - ModuleIO::save_HSR_sparse(istep, pv, HS_Arrays, sparse_thr, binary, SR_filename, HR_filename_up, HR_filename_down); - - sparse_format::destroy_HS_R_sparse(HS_Arrays); - - ModuleBase::timer::end("ModuleIO", "output_HSR"); - return; + return hc; } +} // anonymous namespace + +// if 'binary=true', output binary file. +// The 'sparse_thr' is the accuracy of the sparse matrix. +// If the absolute value of the matrix element is less than or equal to the +// 'sparse_thr', it will be ignored. void ModuleIO::output_dSR(const int& istep, const UnitCell& ucell, @@ -300,44 +222,6 @@ void ModuleIO::output_TR(const int istep, return; } -template void ModuleIO::output_HSR( - const UnitCell& ucell, - const int& istep, - const Parallel_Orbitals& pv, - LCAO_HS_Arrays& HS_Arrays, - const Grid_Driver& grid, - const K_Vectors& kv, - Plus_U &dftu, // mohan add 20251107 - hamilt::Hamilt* p_ham, -#ifdef __EXX - const std::vector>>>* Hexxd, - const std::vector>>>>* Hexxc, -#endif - const std::string& SR_filename, - const std::string& HR_filename_up, - const std::string HR_filename_down, - const bool& binary, - const double& sparse_thr); - -template void ModuleIO::output_HSR>( - const UnitCell& ucell, - const int& istep, - const Parallel_Orbitals& pv, - LCAO_HS_Arrays& HS_Arrays, - const Grid_Driver& grid, - const K_Vectors& kv, - Plus_U &dftu, // mohan add 20251107 - hamilt::Hamilt>* p_ham, -#ifdef __EXX - const std::vector>>>* Hexxd, - const std::vector>>>>* Hexxc, -#endif - const std::string& SR_filename, - const std::string& HR_filename_up, - const std::string HR_filename_down, - const bool& binary, - const double& sparse_thr); - template void ModuleIO::output_SR(Parallel_Orbitals& pv, const Grid_Driver& grid, hamilt::Hamilt* p_ham, @@ -350,3 +234,230 @@ template void ModuleIO::output_SR>(Parallel_Orbitals& pv, const std::string& SR_filename, const bool& binary, const double& sparse_thr); + +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/module_hcontainer/output_hcontainer.h" +#include "source_io/module_output/ucell_io.h" + +std::string ModuleIO::hsr_gen_fname(const std::string& prefix, + const int ispin, + const bool append, + const int istep) +{ + if (!append && istep >= 0) + { + return prefix + std::to_string(ispin + 1) + "g" + std::to_string(istep + 1) + "_nao.csr"; + } + else + { + return prefix + std::to_string(ispin + 1) + "_nao.csr"; + } +} + +std::string ModuleIO::dhr_gen_fname(const std::string& prefix, + const int ispin, + const bool append, + const int istep) +{ + std::string fname = prefix + "rs" + std::to_string(ispin + 1); + if (!append && istep >= 0) + { + fname += "g" + std::to_string(istep + 1); + } + fname += "_nao.csr"; + return fname; +} + +template +void ModuleIO::write_hcontainer_csr(const std::string& fname, + const UnitCell* ucell, + const int precision, + hamilt::HContainer* mat_serial, + const int istep, + const int ispin, + const int nspin, + const std::string& label) +{ + std::ofstream ofs; + if (istep <= 0) + { + ofs.open(fname); + } + else + { + ofs.open(fname, std::ios::app); + } + + ofs << " --- Ionic Step " << istep + 1 << " ---" << std::endl; + ofs << " # print " << label << " matrix in real space " << label << "(R)" << std::endl; + ofs << " " << nspin << " # number of spin directions" << std::endl; + ofs << " " << ispin + 1 << " # spin index" << std::endl; + ofs << " " << mat_serial->get_nbasis() << " # number of localized basis" << std::endl; + ofs << " " << mat_serial->size_R_loop() << " # number of Bravais lattice vector R" << std::endl; + ofs << std::endl; + + ModuleIO::UcellIO::write_ucell(ofs, ucell); + ofs << std::endl; + + const double sparse_threshold = 1e-10; + hamilt::Output_HContainer out(mat_serial, ofs, sparse_threshold, precision); + out.write(); + ofs.close(); +} + +template +void ModuleIO::write_hsr(const std::vector*>& hr_vec, + const hamilt::HContainer* sr, + const UnitCell* ucell, + const int precision, + const Parallel_2D& paraV, + const bool append, + const int* iat2iwt, + const int nat, + const int istep) +{ + const int nspin = hr_vec.size(); + assert(nspin > 0); + + // Output HR (one file per spin) + for (int ispin = 0; ispin < nspin; ispin++) + { + const int nbasis = hr_vec[ispin]->get_nbasis(); + +#ifdef __MPI + Parallel_Orbitals serialV; + serialV.init(nbasis, nbasis, nbasis, paraV.comm()); + serialV.set_serial(nbasis, nbasis); + serialV.set_atomic_trace(iat2iwt, nat, nbasis); + hamilt::HContainer hr_serial(&serialV); + hamilt::gatherParallels(*hr_vec[ispin], &hr_serial, 0); +#else + hamilt::HContainer hr_serial(*hr_vec[ispin]); +#endif + + if (GlobalV::MY_RANK == 0) + { + std::string fname = PARAM.globalv.global_out_dir + + hsr_gen_fname("hrs", ispin, append, istep); + write_hcontainer_csr(fname, ucell, precision, &hr_serial, istep, ispin, nspin, "H"); + } + } + + // Output SR (single file) + { + const int nbasis = sr->get_nbasis(); + +#ifdef __MPI + Parallel_Orbitals serialV; + serialV.init(nbasis, nbasis, nbasis, paraV.comm()); + serialV.set_serial(nbasis, nbasis); + serialV.set_atomic_trace(iat2iwt, nat, nbasis); + hamilt::HContainer sr_serial(&serialV); + hamilt::gatherParallels(*sr, &sr_serial, 0); +#else + hamilt::HContainer sr_serial(*sr); +#endif + + if (GlobalV::MY_RANK == 0) + { + std::string fname = PARAM.globalv.global_out_dir + + hsr_gen_fname("srs", 0, append, istep); + write_hcontainer_csr(fname, ucell, precision, &sr_serial, istep, 0, 1, "S"); + } + } +} + +// Explicit instantiations +template void ModuleIO::write_hcontainer_csr( + const std::string&, const UnitCell*, const int, + hamilt::HContainer*, const int, const int, const int, const std::string&); +template void ModuleIO::write_hcontainer_csr>( + const std::string&, const UnitCell*, const int, + hamilt::HContainer>*, const int, const int, const int, const std::string&); + +template void ModuleIO::write_hsr( + const std::vector*>&, + const hamilt::HContainer*, + const UnitCell*, const int, const Parallel_2D&, + const bool, const int*, const int, const int); +template void ModuleIO::write_hsr>( + const std::vector>*>&, + const hamilt::HContainer>*, + const UnitCell*, const int, const Parallel_2D&, + const bool, const int*, const int, const int); + + +template +void ModuleIO::write_matrix_r(const std::string& matrix_label, + const std::string& description, + const std::vector*>& matrices, + const UnitCell* ucell, + const int precision, + const Parallel_2D& paraV, + const bool append, + const int* iat2iwt, + const int nat, + const int istep) +{ + const int nspin = matrices.size(); + assert(nspin > 0); + + for (int ispin = 0; ispin < nspin; ispin++) + { + const int nbasis = matrices[ispin]->get_nbasis(); + + // Generate filename + std::string fname = dhr_gen_fname(matrix_label, ispin, append, istep); + if (PARAM.inp.calculation == "md" && !PARAM.inp.out_app_flag) + { + fname = PARAM.globalv.global_matrix_dir + fname; + } + else + { + fname = PARAM.globalv.global_out_dir + fname; + } + + // Gather parallel matrix to serial +#ifdef __MPI + Parallel_Orbitals serialV; + serialV.init(nbasis, nbasis, nbasis, paraV.comm()); + serialV.set_serial(nbasis, nbasis); + serialV.set_atomic_trace(iat2iwt, nat, nbasis); + + hamilt::HContainer matrix_serial(&serialV); + hamilt::gatherParallels(*matrices[ispin], &matrix_serial, 0); + + if (GlobalV::MY_RANK == 0) + { + write_hcontainer_csr(fname, ucell, precision, &matrix_serial, istep, ispin, nspin, description); + } +#else + write_hcontainer_csr(fname, ucell, precision, matrices[ispin], istep, ispin, nspin, description); +#endif + } +} + +// Template instantiations +template void ModuleIO::write_matrix_r( + const std::string&, + const std::string&, + const std::vector*>&, + const UnitCell*, + const int, + const Parallel_2D&, + const bool, + const int*, + const int, + const int); + +template void ModuleIO::write_matrix_r>( + const std::string&, + const std::string&, + const std::vector>*>&, + const UnitCell*, + const int, + const Parallel_2D&, + const bool, + const int*, + const int, + const int); diff --git a/source/source_io/module_hs/write_HS_R.h b/source/source_io/module_hs/write_HS_R.h index fcd2dd1172..c6489a85b1 100644 --- a/source/source_io/module_hs/write_HS_R.h +++ b/source/source_io/module_hs/write_HS_R.h @@ -15,26 +15,6 @@ namespace ModuleIO { -using TAC = std::pair>; -template -void output_HSR(const UnitCell& ucell, - const int& istep, - const Parallel_Orbitals& pv, - LCAO_HS_Arrays& HS_Arrays, - const Grid_Driver& grid, // mohan add 2024-04-06 - const K_Vectors& kv, - Plus_U &dftu, // mohan add 20251107 - hamilt::Hamilt* p_ham, -#ifdef __EXX - const std::vector>>>* Hexxd = nullptr, - const std::vector>>>>* Hexxc = nullptr, -#endif - const std::string& SR_filename = "srs1_nao.csr", - const std::string& HR_filename_up = "hrs1_nao.csr", - const std::string HR_filename_down = "hrs2_nao.csr", - const bool& binary = false, - const double& sparse_threshold = 1e-10); // LiuXh add 2019-07-15, modify in 2021-12-3 - void output_dHR(const int& istep, const ModuleBase::matrix& v_eff, const UnitCell& ucell, @@ -76,6 +56,55 @@ void output_SR(Parallel_Orbitals& pv, const std::string& SR_filename = "srs1_nao.csr", const bool& binary = false, const double& sparse_threshold = 1e-10); + +/// Generate filename for HR/SR CSR output. +std::string hsr_gen_fname(const std::string& prefix, + const int ispin, + const bool append, + const int istep); + +/// Generate filename for derivative matrices (dH/dR, dS/dR). +std::string dhr_gen_fname(const std::string& prefix, + const int ispin, + const bool append, + const int istep); + +/// Write a single HContainer to CSR file with header. +template +void write_hcontainer_csr(const std::string& fname, + const UnitCell* ucell, + const int precision, + hamilt::HContainer* mat_serial, + const int istep, + const int ispin, + const int nspin, + const std::string& label); + +/// Write H(R) and S(R) in CSR format, unified with write_dmr interface. +template +void write_hsr(const std::vector*>& hr_vec, + const hamilt::HContainer* sr, + const UnitCell* ucell, + const int precision, + const Parallel_2D& paraV, + const bool append, + const int* iat2iwt, + const int nat, + const int istep); + +/// Write real-space matrix in CSR format (generic interface). +template +void write_matrix_r(const std::string& matrix_label, + const std::string& description, + const std::vector*>& matrices, + const UnitCell* ucell, + const int precision, + const Parallel_2D& paraV, + const bool append, + const int* iat2iwt, + const int nat, + const int istep); + } // namespace ModuleIO #endif diff --git a/source/source_io/module_hs/write_HS_sparse.cpp b/source/source_io/module_hs/write_HS_sparse.cpp index 70184a8fdd..adcdd74951 100644 --- a/source/source_io/module_hs/write_HS_sparse.cpp +++ b/source/source_io/module_hs/write_HS_sparse.cpp @@ -6,327 +6,6 @@ #include "source_lcao/module_rt/td_info.h" #include "single_R_io.h" -void ModuleIO::save_HSR_sparse(const int& istep, - const Parallel_Orbitals& pv, - LCAO_HS_Arrays& HS_Arrays, - const double& sparse_thr, - const bool& binary, - const std::string& SR_filename, - const std::string& HR_filename_up, - const std::string& HR_filename_down = "") { - ModuleBase::TITLE("ModuleIO", "save_HSR_sparse"); - ModuleBase::timer::start("ModuleIO", "save_HSR_sparse"); - - auto& all_R_coor_ptr = HS_Arrays.all_R_coor; - auto& output_R_coor_ptr = HS_Arrays.output_R_coor; - auto& HR_sparse_ptr = HS_Arrays.HR_sparse; - auto& SR_sparse_ptr = HS_Arrays.SR_sparse; - auto& HR_soc_sparse_ptr = HS_Arrays.HR_soc_sparse; - auto& SR_soc_sparse_ptr = HS_Arrays.SR_soc_sparse; - - int total_R_num = all_R_coor_ptr.size(); - int output_R_number = 0; - int* H_nonzero_num[2] = {nullptr, nullptr}; - int* S_nonzero_num = nullptr; - int step = istep; - - S_nonzero_num = new int[total_R_num]; - ModuleBase::GlobalFunc::ZEROS(S_nonzero_num, total_R_num); - - int spin_loop = 1; - if (PARAM.inp.nspin == 2) { - spin_loop = 2; - } - - for (int ispin = 0; ispin < spin_loop; ++ispin) { - H_nonzero_num[ispin] = new int[total_R_num]; - ModuleBase::GlobalFunc::ZEROS(H_nonzero_num[ispin], total_R_num); - } - - int count = 0; - for (auto& R_coor: all_R_coor_ptr) { - if (PARAM.inp.nspin != 4) { - for (int ispin = 0; ispin < spin_loop; ++ispin) { - if (PARAM.inp.esolver_type == "tddft" && PARAM.inp.td_stype == 1) { - auto iter - = TD_info::td_vel_op->HR_sparse_td_vel[ispin].find( - R_coor); - if (iter - != TD_info::td_vel_op->HR_sparse_td_vel[ispin] - .end()) { - for (auto& row_loop: iter->second) { - H_nonzero_num[ispin][count] - += row_loop.second.size(); - } - } - } else { - auto iter = HR_sparse_ptr[ispin].find(R_coor); - if (iter != HR_sparse_ptr[ispin].end()) { - for (auto& row_loop: iter->second) { - H_nonzero_num[ispin][count] - += row_loop.second.size(); - } - } - } - } - - auto iter = SR_sparse_ptr.find(R_coor); - if (iter != SR_sparse_ptr.end()) { - for (auto& row_loop: iter->second) { - S_nonzero_num[count] += row_loop.second.size(); - } - } - } else { - auto iter = HR_soc_sparse_ptr.find(R_coor); - if (iter != HR_soc_sparse_ptr.end()) { - for (auto& row_loop: iter->second) { - H_nonzero_num[0][count] += row_loop.second.size(); - } - } - - iter = SR_soc_sparse_ptr.find(R_coor); - if (iter != SR_soc_sparse_ptr.end()) { - for (auto& row_loop: iter->second) { - S_nonzero_num[count] += row_loop.second.size(); - } - } - } - - count++; - } - - Parallel_Reduce::reduce_all(S_nonzero_num, total_R_num); - for (int ispin = 0; ispin < spin_loop; ++ispin) { - Parallel_Reduce::reduce_all(H_nonzero_num[ispin], total_R_num); - } - - if (PARAM.inp.nspin == 2) { - for (int index = 0; index < total_R_num; ++index) { - if (H_nonzero_num[0][index] != 0 || H_nonzero_num[1][index] != 0 - || S_nonzero_num[index] != 0) { - output_R_number++; - } - } - } else { - for (int index = 0; index < total_R_num; ++index) { - if (H_nonzero_num[0][index] != 0 || S_nonzero_num[index] != 0) { - output_R_number++; - } - } - } - - std::stringstream ssh[2]; - std::stringstream sss; - if (PARAM.inp.calculation == "md" && !PARAM.inp.out_app_flag) { - ssh[0] << PARAM.globalv.global_matrix_dir << step << "_" << HR_filename_up; - ssh[1] << PARAM.globalv.global_matrix_dir << step << "_" << HR_filename_down; - sss << PARAM.globalv.global_matrix_dir << step << "_" << SR_filename; - } else { - ssh[0] << PARAM.globalv.global_out_dir << HR_filename_up; - ssh[1] << PARAM.globalv.global_out_dir << HR_filename_down; - sss << PARAM.globalv.global_out_dir << SR_filename; - } - - GlobalV::ofs_running << " The output filename is " << ssh[0].str() << std::endl; - GlobalV::ofs_running << " The output filename is " << ssh[1].str() << std::endl; - GlobalV::ofs_running << " The output filename is " << sss.str() << std::endl; - - std::ofstream g1[2]; - std::ofstream g2; - - if (GlobalV::DRANK == 0) { - if (binary) { - int nlocal = PARAM.globalv.nlocal; - for (int ispin = 0; ispin < spin_loop; ++ispin) { - if (PARAM.inp.calculation == "md" && PARAM.inp.out_app_flag - && step) { - g1[ispin].open(ssh[ispin].str().c_str(), - std::ios::binary | std::ios::app); - } else { - g1[ispin].open(ssh[ispin].str().c_str(), std::ios::binary); - } - g1[ispin].write(reinterpret_cast(&step), sizeof(int)); - g1[ispin].write(reinterpret_cast(&nlocal), - sizeof(int)); - g1[ispin].write(reinterpret_cast(&output_R_number), - sizeof(int)); - } - - if (PARAM.inp.calculation == "md" && PARAM.inp.out_app_flag && step) { - g2.open(sss.str().c_str(), std::ios::binary | std::ios::app); - } else { - g2.open(sss.str().c_str(), std::ios::binary); - } - g2.write(reinterpret_cast(&step), sizeof(int)); - g2.write(reinterpret_cast(&nlocal), sizeof(int)); - g2.write(reinterpret_cast(&output_R_number), sizeof(int)); - } else { - for (int ispin = 0; ispin < spin_loop; ++ispin) { - if (PARAM.inp.calculation == "md" && PARAM.inp.out_app_flag - && step) { - g1[ispin].open(ssh[ispin].str().c_str(), std::ios::app); - } else { - g1[ispin].open(ssh[ispin].str().c_str()); - } - g1[ispin] << "STEP: " << step << std::endl; - g1[ispin] << "Matrix Dimension of H(R): " << PARAM.globalv.nlocal - << std::endl; - g1[ispin] << "Matrix number of H(R): " << output_R_number - << std::endl; - } - - if (PARAM.inp.calculation == "md" && PARAM.inp.out_app_flag && step) { - g2.open(sss.str().c_str(), std::ios::app); - } else { - g2.open(sss.str().c_str()); - } - g2 << "STEP: " << step << std::endl; - g2 << "Matrix Dimension of S(R): " << PARAM.globalv.nlocal << std::endl; - g2 << "Matrix number of S(R): " << output_R_number << std::endl; - } - } - - output_R_coor_ptr.clear(); - - count = 0; - for (auto& R_coor: all_R_coor_ptr) { - int dRx = R_coor.x; - int dRy = R_coor.y; - int dRz = R_coor.z; - - if (PARAM.inp.nspin == 2) { - if (H_nonzero_num[0][count] == 0 && H_nonzero_num[1][count] == 0 - && S_nonzero_num[count] == 0) { - count++; - continue; - } - } else { - if (H_nonzero_num[0][count] == 0 && S_nonzero_num[count] == 0) { - count++; - continue; - } - } - - output_R_coor_ptr.insert(R_coor); - - if (GlobalV::DRANK == 0) { - if (binary) { - for (int ispin = 0; ispin < spin_loop; ++ispin) { - g1[ispin].write(reinterpret_cast(&dRx), sizeof(int)); - g1[ispin].write(reinterpret_cast(&dRy), sizeof(int)); - g1[ispin].write(reinterpret_cast(&dRz), sizeof(int)); - g1[ispin].write( - reinterpret_cast(&H_nonzero_num[ispin][count]), - sizeof(int)); - } - - g2.write(reinterpret_cast(&dRx), sizeof(int)); - g2.write(reinterpret_cast(&dRy), sizeof(int)); - g2.write(reinterpret_cast(&dRz), sizeof(int)); - g2.write(reinterpret_cast(&S_nonzero_num[count]), - sizeof(int)); - } else { - for (int ispin = 0; ispin < spin_loop; ++ispin) { - g1[ispin] << dRx << " " << dRy << " " << dRz << " " - << H_nonzero_num[ispin][count] << std::endl; - } - g2 << dRx << " " << dRy << " " << dRz << " " - << S_nonzero_num[count] << std::endl; - } - } - - for (int ispin = 0; ispin < spin_loop; ++ispin) { - if (H_nonzero_num[ispin][count] == 0) { - // if (GlobalV::DRANK == 0) - // { - // if (!binary) - // { - // g1[ispin] << std::endl; - // g1[ispin] << std::endl; - // for (int index = 0; index < PARAM.globalv.nlocal+1; - // ++index) - // { - // g1[ispin] << 0 << " "; - // } - // g1[ispin] << std::endl; - // } - // } - } else { - if (PARAM.inp.nspin != 4) { - if (PARAM.inp.esolver_type == "tddft" && PARAM.inp.td_stype == 1) { - output_single_R(g1[ispin], - TD_info::td_vel_op - ->HR_sparse_td_vel[ispin][R_coor], - sparse_thr, - binary, - pv); - } else { - output_single_R(g1[ispin], - HR_sparse_ptr[ispin][R_coor], - sparse_thr, - binary, - pv); - } - } else { - output_single_R(g1[ispin], - HR_soc_sparse_ptr[R_coor], - sparse_thr, - binary, - pv); - } - } - } - - if (S_nonzero_num[count] == 0) { - // if (!binary) - // { - // if (GlobalV::DRANK == 0) - // { - // g2 << std::endl; - // g2 << std::endl; - // for (int index = 0; index < PARAM.globalv.nlocal+1; ++index) - // { - // g2 << 0 << " "; - // } - // g2 << std::endl; - // } - // } - } else { - if (PARAM.inp.nspin != 4) { - output_single_R(g2, - SR_sparse_ptr[R_coor], - sparse_thr, - binary, - pv); - } else { - output_single_R(g2, - SR_soc_sparse_ptr[R_coor], - sparse_thr, - binary, - pv); - } - } - - count++; - } - - if (GlobalV::DRANK == 0) { - for (int ispin = 0; ispin < spin_loop; ++ispin) { - g1[ispin].close(); - } - g2.close(); - } - - for (int ispin = 0; ispin < spin_loop; ++ispin) { - delete[] H_nonzero_num[ispin]; - H_nonzero_num[ispin] = nullptr; - } - delete[] S_nonzero_num; - S_nonzero_num = nullptr; - - ModuleBase::timer::end("ModuleIO", "save_HSR_sparse"); - return; -} void ModuleIO::save_dH_sparse(const int& istep, const Parallel_Orbitals& pv, diff --git a/source/source_io/module_hs/write_HS_sparse.h b/source/source_io/module_hs/write_HS_sparse.h index 9f451de67c..f2e4560369 100644 --- a/source/source_io/module_hs/write_HS_sparse.h +++ b/source/source_io/module_hs/write_HS_sparse.h @@ -11,16 +11,6 @@ namespace ModuleIO { -// jingan add 2021-6-4, modify 2021-12-2 -void save_HSR_sparse(const int& istep, - const Parallel_Orbitals& pv, - LCAO_HS_Arrays& HS_Arrays, - const double& sparse_thr, - const bool& binary, - const std::string& SR_filename, - const std::string& HR_filename_up, - const std::string& HR_filename_down); - void save_dH_sparse(const int& istep, const Parallel_Orbitals& pv, LCAO_HS_Arrays& HS_Arrays, diff --git a/source/source_io/module_output/csr_reader.cpp b/source/source_io/module_output/csr_reader.cpp index 019d271519..ad38a57422 100644 --- a/source/source_io/module_output/csr_reader.cpp +++ b/source/source_io/module_output/csr_reader.cpp @@ -43,24 +43,60 @@ void csrFileReader::parseFile() // Read the number of R readLine(); ss >> numberOfR; - // std::cout << " number of R is " << numberOfR << std::endl; - readLine(); // Read cell - read_ucell(); - - // Read CSR format - readLine(); - readLine(); - readLine(); - readLine(); - readLine(); - readLine(); + // Skip empty line before ucell info if present readLine(); + std::string line = ss.str(); + if (line.empty() || line.find_first_not_of(" \t\n\r") == std::string::npos) + { + // Empty line, read next line for latName + readLine(); + } + // Now ss contains latName (or the line after empty line) + // We don't need to use latName, just continue reading + + // Read lat0, latvec (3 lines), atom labels (6 lines total including latName) + readLine(); // lat0 + readLine(); // latvec e1 + readLine(); // latvec e2 + readLine(); // latvec e3 + readLine(); // atom labels + + // Read atom numbers readLine(); - readLine(); // read the last line of CSR format + std::istringstream iss(ss.str()); + int natom = 0; + int total_natom = 0; + while (iss >> natom) + { + total_natom += natom; + } + + // Read "Direct" line and atom coordinates + for (int i = 0; i < total_natom + 1; i++) + { + readLine(); // Direct + atom coordinates + } + + // Skip empty lines and CSR format comment block + // (lines starting with '#' or containing only whitespace) + // Use readLine() since ifs is private in FileReader + bool found_data = false; + while (!found_data) + { + readLine(); + std::string line = ss.str(); + size_t start = line.find_first_not_of(" \t"); + if (start != std::string::npos && line[start] != '#') + { + // This is a data line (first R-block), ss already holds it + found_data = true; + } + } // Read the matrices + // Note: ss already contains the first R-block line from the skip loop above for (int i = 0; i < numberOfR; i++) { // std::cout << " read R " << i+1 << std::endl; @@ -68,8 +104,21 @@ void csrFileReader::parseFile() std::vector RCoord(3); int nonZero = 0; - readLine(); - readLine(); + if (i > 0) + { + // For subsequent R-blocks, skip empty lines to find next R-coordinate line + bool found = false; + while (!found) + { + readLine(); + std::string line = ss.str(); + size_t start = line.find_first_not_of(" \t"); + if (start != std::string::npos && line[start] != '#') + { + found = true; + } + } + } ss >> RCoord[0] >> RCoord[1] >> RCoord[2] >> nonZero; RCoordinates.push_back(RCoord); diff --git a/source/source_io/module_parameter/input_conv.cpp b/source/source_io/module_parameter/input_conv.cpp index 2a2ccf6b8b..4151470613 100644 --- a/source/source_io/module_parameter/input_conv.cpp +++ b/source/source_io/module_parameter/input_conv.cpp @@ -60,7 +60,7 @@ std::vector Input_Conv::convert_units(std::string params, double c) { void Input_Conv::read_td_efield() { elecstate::H_TDDFT_pw::stype = PARAM.inp.td_stype; - if (PARAM.inp.out_mat_hs2 == 1) + if (PARAM.inp.out_mat_hs2[0] == 1) { TD_info::out_mat_R = true; } else { diff --git a/source/source_io/module_parameter/input_parameter.h b/source/source_io/module_parameter/input_parameter.h index cffcad7adc..2209d89310 100644 --- a/source/source_io/module_parameter/input_parameter.h +++ b/source/source_io/module_parameter/input_parameter.h @@ -179,7 +179,7 @@ struct Input_para MD_para mdp; double ref_cell_factor = 1; ///< construct a reference cell bigger than the ///< initial cell liuyu 2023-03-21 - bool cal_syns = false; ///< calculate asynchronous S matrix to output + std::vector cal_syns = {0, 8}; ///< calculate asynchronous S matrix to output {enable, precision} double dmax = 0.01; ///< maximum displacement of all atoms in one step (bohr) // ============== #Parameters (6.OFDFT) =========================== @@ -391,21 +391,20 @@ struct Input_para std::vector out_mat_hs = {0, 8}; ///< output H matrix and S matrix in local basis. std::vector out_mat_tk = {0, 8}; ///< output T(k) matrix in local basis. std::vector out_mat_l = {0, 8}; ///< output L matrix in local basis. - bool out_mat_hs2 = false; ///< LiuXh add 2019-07-16, output H(R) matrix and - ///< S(R) matrix in local basis. - bool out_mat_dh = false; - bool out_mat_ds = false; + std::vector out_mat_hs2 = {0, 8}; ///< output H(R) and S(R) matrix with precision + std::vector out_mat_dh = {0, 8}; ///< output dH/dR matrices with precision + std::vector out_mat_ds = {0, 8}; ///< output dS/dR matrices with precision bool out_mat_xc = false; ///< output exchange-correlation matrix in ///< KS-orbital representation. - bool out_mat_xc2 = false; ///< output exchange-correlation matrix Vxc(R) in NAO representation. + std::vector out_mat_xc2 = {0, 8}; ///< output Vxc(R) matrix with precision bool out_eband_terms = false; ///< output the band energy terms separately int out_interval = 1; bool out_app_flag = true; ///< whether output r(R), H(R), S(R), T(R), and dH(R) matrices ///< in an append manner during MD liuyu 2023-03-20 int out_ndigits = 8; ///< Assuming 8 digits precision is needed for matrices output - bool out_mat_t = false; + std::vector out_mat_t = {0, 8}; ///< output T(R) matrix with precision bool out_element_info = false; ///< output information of all elements - bool out_mat_r = false; ///< jingan add 2019-8-14, output r(R) matrix. + std::vector out_mat_r = {0, 8}; ///< output r(R) matrix with precision int out_wfc_lcao = 0; ///< output the wave functions in local basis. bool out_dipole = false; ///< output the dipole or not bool out_efield = false; ///< output the efield or not diff --git a/source/source_io/module_parameter/read_input.cpp b/source/source_io/module_parameter/read_input.cpp index 4dc09c4c65..2954bc55f8 100644 --- a/source/source_io/module_parameter/read_input.cpp +++ b/source/source_io/module_parameter/read_input.cpp @@ -253,7 +253,7 @@ void ReadInput::create_directory(const Parameter& param) //---------------------------------------------------------- bool out_dir = false; if (!param.input.out_app_flag - && (param.input.out_mat_hs2 || param.input.out_mat_r || param.input.out_mat_t || param.input.out_mat_dh || param.input.out_mat_ds)) + && (param.input.out_mat_hs2[0] || param.input.out_mat_r[0] || param.input.out_mat_t[0] || param.input.out_mat_dh[0] || param.input.out_mat_ds[0])) { out_dir = true; } diff --git a/source/source_io/module_parameter/read_input_item_md.cpp b/source/source_io/module_parameter/read_input_item_md.cpp index 2cadd8f219..30b6f2f6a5 100644 --- a/source/source_io/module_parameter/read_input_item_md.cpp +++ b/source/source_io/module_parameter/read_input_item_md.cpp @@ -691,14 +691,28 @@ Note: It is a system-dependent empirical parameter. An improper choice might lea Input_Item item("cal_syns"); item.annotation = "calculate asynchronous overlap matrix to output for Hefei-NAMD"; item.category = "Molecular dynamics"; - item.type = "Boolean"; - item.description = "Whether to calculate and output asynchronous overlap matrix for Hefei-NAMD interface. When enabled, calculates by computing overlap between basis functions at atomic positions from previous time step and current time step. The overlap is calculated by shifting atom positions backward by velocity x md_dt. Output file: OUT.*/syns_nao.csr in CSR format." - "\n\n[NOTE] Only works with LCAO basis and molecular dynamics calculations. " - "Requires atomic velocities. Output starts from the second MD step (istep > 0)."; + item.type = R"(Boolean [Integer](optional))"; + item.description = R"(Whether to calculate and output asynchronous overlap matrix for Hefei-NAMD interface. When enabled, calculates by computing overlap between basis functions at atomic positions from previous time step and current time step. The overlap is calculated by shifting atom positions backward by velocity x md_dt. Output file: OUT.*/syns_nao.csr in CSR format. + +* 0 or false: disable +* 1 or true: enable with default precision (8 digits) +* 1 5: enable with custom precision (5 digits) + +[NOTE] Only works with LCAO basis and molecular dynamics calculations. Requires atomic velocities. Output starts from the second MD step (istep > 0).)"; item.default_value = "False"; item.unit = ""; item.availability = ""; - read_sync_bool(input.cal_syns); + item.read_value = [](const Input_Item& item, Parameter& para) { + const size_t count = item.get_size(); + if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "cal_syns needs at least 1 value"); + para.input.cal_syns[0] = assume_as_boolean(item.str_values[0]); + para.input.cal_syns[1] = 8; + if (count >= 2) try { para.input.cal_syns[1] = std::stoi(item.str_values[1]); } + catch (const std::invalid_argument&) { /* do nothing */ } + catch (const std::out_of_range&) {/* do nothing */} + }; + + sync_intvec(input.cal_syns, 2, 0); this->add_item(item); } { diff --git a/source/source_io/module_parameter/read_input_item_output.cpp b/source/source_io/module_parameter/read_input_item_output.cpp index 670540d0fa..ba3794bdec 100644 --- a/source/source_io/module_parameter/read_input_item_output.cpp +++ b/source/source_io/module_parameter/read_input_item_output.cpp @@ -498,19 +498,28 @@ Also controled by out_freq_ion and out_app_flag. Input_Item item("out_mat_hs2"); item.annotation = "output H(R) and S(R) matrix"; item.category = "Output information"; - item.type = "Boolean"; + item.type = R"(Boolean \[Integer\](optional))"; item.description = "Whether to print files containing the Hamiltonian matrix and overlap matrix into files in the directory OUT.${suffix}. For more information, please refer to hs_matrix.md." "\n\n[NOTE] In the 3.10-LTS version, the file names are data-HR-sparse_SPIN0.csr and data-SR-sparse_SPIN0.csr, etc."; - item.default_value = "False"; + item.default_value = "False [8]"; item.unit = "Ry"; item.availability = "Numerical atomic orbital basis (not gamma-only algorithm)"; - read_sync_bool(input.out_mat_hs2); + item.read_value = [](const Input_Item& item, Parameter& para) { + const size_t count = item.get_size(); + if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_mat_hs2 needs at least 1 value"); + para.input.out_mat_hs2[0] = assume_as_boolean(item.str_values[0]); + para.input.out_mat_hs2[1] = 8; + if (count >= 2) try { para.input.out_mat_hs2[1] = std::stoi(item.str_values[1]); } + catch (const std::invalid_argument&) { /* do nothing */ } + catch (const std::out_of_range&) {/* do nothing */} + }; item.check_value = [](const Input_Item& item, const Parameter& para) { - if (para.input.out_mat_r && para.sys.gamma_only_local) + if (para.input.out_mat_r[0] && para.sys.gamma_only_local) { ModuleBase::WARNING_QUIT("ReadInput", "out_mat_r is not available for gamma only calculations"); } }; + sync_intvec(input.out_mat_hs2, 2, 0); this->add_item(item); } { @@ -539,15 +548,29 @@ Also controled by out_freq_ion and out_app_flag. Input_Item item("out_mat_r"); item.annotation = "output r(R) matrix"; item.category = "Output information"; - item.type = "Boolean"; - item.description = "Whether to print the matrix representation of the position matrix into a file named rr.csr in the directory OUT.${suffix}. If calculation is set to get_s, the position matrix can be obtained without scf iterations. For more information, please refer to position_matrix.md." + item.type = R"(Boolean \[Integer\](optional))"; + item.description = "Whether to print the matrix representation of the position matrix into files named rxrs1_nao.csr, ryrs1_nao.csr, rzrs1_nao.csr in the directory OUT.${suffix}. If calculation is set to get_s, the position matrix can be obtained without scf iterations. For more information, please refer to position_matrix.md." "\n\n[NOTE] In the 3.10-LTS version, the file name is data-rR-sparse.csr."; - item.default_value = "False"; + item.default_value = "False 8"; item.unit = "Bohr"; item.availability = "Numerical atomic orbital basis (not gamma-only algorithm)"; - read_sync_bool(input.out_mat_r); + item.read_value = [](const Input_Item& item, Parameter& para) { + const size_t count = item.get_size(); + if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_mat_r needs at least 1 value"); + try { + para.input.out_mat_r[0] = assume_as_boolean(item.str_values[0]); + para.input.out_mat_r[1] = 8; + if (count >= 2) try { para.input.out_mat_r[1] = std::stoi(item.str_values[1]); } + catch (const std::invalid_argument& e) { + ModuleBase::WARNING("Input", "out_mat_r precision must be an integer, using default 8"); + } + } + catch (const std::invalid_argument& e) { + ModuleBase::WARNING("Input", "out_mat_r enable flag must be 0/1, using default 0"); + } + }; item.check_value = [](const Input_Item& item, const Parameter& para) { - if ((para.inp.out_mat_r || para.inp.out_mat_hs2 || para.inp.out_mat_t || para.inp.out_mat_dh + if ((para.inp.out_mat_r[0] || para.inp.out_mat_hs2[0] || para.inp.out_mat_t[0] || para.inp.out_mat_dh[0] || para.inp.dm_to_rho) && para.sys.gamma_only_local) { @@ -556,57 +579,103 @@ Also controled by out_freq_ion and out_app_flag. "available for gamma only calculations"); } }; + sync_intvec(input.out_mat_r, 2, 0); this->add_item(item); } { Input_Item item("out_mat_t"); item.annotation = "output T(R) matrix"; item.category = "Output information"; - item.type = "Boolean"; + item.type = R"(Boolean \[Integer\](optional))"; item.description = "Generate files containing the kinetic energy matrix. The format will be the same as the Hamiltonian matrix and overlap matrix as mentioned in out_mat_hs2. The name of the files will be trs1_nao.csr and so on. Also controled by out_freq_ion and out_app_flag." "\n\n[NOTE] In the 3.10-LTS version, the file name is data-TR-sparse_SPIN0.csr."; - item.default_value = "False"; + item.default_value = "False 8"; item.unit = "Ry"; item.availability = "Numerical atomic orbital basis (not gamma-only algorithm)"; - read_sync_bool(input.out_mat_t); + item.read_value = [](const Input_Item& item, Parameter& para) { + const size_t count = item.get_size(); + if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_mat_t needs at least 1 value"); + try { + para.input.out_mat_t[0] = assume_as_boolean(item.str_values[0]); + para.input.out_mat_t[1] = 8; + if (count >= 2) try { para.input.out_mat_t[1] = std::stoi(item.str_values[1]); } + catch (const std::invalid_argument& e) { + ModuleBase::WARNING("Input", "out_mat_t precision must be an integer, using default 8"); + } + } + catch (const std::invalid_argument& e) { + ModuleBase::WARNING("Input", "out_mat_t enable flag must be 0/1, using default 0"); + } + }; + sync_intvec(input.out_mat_t, 2, 0); this->add_item(item); } { Input_Item item("out_mat_dh"); - item.annotation = "output of derivative of H(R) matrix"; + item.annotation = "output Hamiltonian derivatives dH/dR matrices"; item.category = "Output information"; - item.type = "Boolean"; + item.type = "Integer"; item.description = "Whether to print files containing the derivatives of the Hamiltonian matrix. The format will be the same as the Hamiltonian matrix and overlap matrix as mentioned in out_mat_hs2. The name of the files will be dhrxs1_nao.csr, dhrys1_nao.csr, dhrzs1_nao.csr and so on. Also controled by out_freq_ion and out_app_flag." "\n\n[NOTE] In the 3.10-LTS version, the file name is data-dHRx-sparse_SPIN0.csr and so on."; - item.default_value = "False"; + item.default_value = "0 8"; item.unit = "Ry/Bohr"; item.availability = "Numerical atomic orbital basis (not gamma-only algorithm)"; - read_sync_bool(input.out_mat_dh); + item.read_value = [](const Input_Item& item, Parameter& para) { + const size_t count = item.get_size(); + if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_mat_dh needs at least 1 value"); + try { + para.input.out_mat_dh[0] = assume_as_boolean(item.str_values[0]); + para.input.out_mat_dh[1] = 8; + if (count >= 2) try { para.input.out_mat_dh[1] = std::stoi(item.str_values[1]); } + catch (const std::invalid_argument& e) { + ModuleBase::WARNING("Input", "out_mat_dh precision must be an integer, using default 8"); + } + } + catch (const std::invalid_argument& e) { + ModuleBase::WARNING("Input", "out_mat_dh enable flag must be 0/1, using default 0"); + } + }; item.check_value = [](const Input_Item& item, const Parameter& para) { - if (para.input.out_mat_dh && para.input.nspin == 4) + if (para.input.out_mat_dh[0] && para.input.nspin == 4) { ModuleBase::WARNING_QUIT("ReadInput", "out_mat_dh is not available for nspin = 4"); } }; + sync_intvec(input.out_mat_dh, 2, 0); this->add_item(item); } { Input_Item item("out_mat_ds"); item.annotation = "output of derivative of S(R) matrix"; item.category = "Output information"; - item.type = "Boolean"; - item.description = "Whether to print files containing the derivatives of the overlap matrix. The format will be the same as the overlap matrix as mentioned in out_mat_dh. The name of the files will be dsrxs1.csr and so on. Also controled by out_freq_ion and out_app_flag. This feature can be used with calculation get_s." + item.type = R"(Boolean \[Integer\](optional))"; + item.description = "Whether to print files containing the derivatives of the overlap matrix. The format will be the same as the overlap matrix as mentioned in out_mat_dh. The name of the files will be dsxrs1_nao.csr and so on. Also controled by out_freq_ion and out_app_flag. This feature can be used with calculation get_s." "\n\n[NOTE] In the 3.10-LTS version, the file name is data-dSRx-sparse_SPIN0.csr and so on."; - item.default_value = "False"; + item.default_value = "False 8"; item.unit = "Ry/Bohr"; item.availability = "Numerical atomic orbital basis (not gamma-only algorithm)"; - read_sync_bool(input.out_mat_ds); + item.read_value = [](const Input_Item& item, Parameter& para) { + const size_t count = item.get_size(); + if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_mat_ds needs at least 1 value"); + try { + para.input.out_mat_ds[0] = assume_as_boolean(item.str_values[0]); + para.input.out_mat_ds[1] = 8; + if (count >= 2) try { para.input.out_mat_ds[1] = std::stoi(item.str_values[1]); } + catch (const std::invalid_argument& e) { + ModuleBase::WARNING("Input", "out_mat_ds precision must be an integer, using default 8"); + } + } + catch (const std::invalid_argument& e) { + ModuleBase::WARNING("Input", "out_mat_ds enable flag must be 0/1, using default 0"); + } + }; item.check_value = [](const Input_Item& item, const Parameter& para) { - if (para.input.out_mat_ds && para.input.nspin == 4) + if (para.input.out_mat_ds[0] && para.input.nspin == 4) { ModuleBase::WARNING_QUIT("ReadInput", "out_mat_ds is not available for nspin = 4"); } }; + sync_intvec(input.out_mat_ds, 2, 0); this->add_item(item); } { @@ -626,13 +695,28 @@ Also controled by out_freq_ion and out_app_flag. Input_Item item("out_mat_xc2"); item.annotation = "output exchange-correlation matrix in NAO representation"; item.category = "Output information"; - item.type = "Boolean"; - item.description = "Whether to print the exchange-correlation matrices in numerical orbital representation: in CSR format in the directory OUT.s." + item.type = R"(Boolean \[Integer\](optional))"; + item.description = "Whether to print the exchange-correlation matrices in numerical orbital representation: in CSR format in the directory OUT.${suffix}. The name of the files will be vxcrs1_nao.csr and so on." "\n\n[NOTE] In the 3.10-LTS version, the file name is Vxc_R_spin$s and so on."; - item.default_value = "False"; + item.default_value = "False 8"; item.unit = "Ry"; item.availability = "Numerical atomic orbital (NAO) basis"; - read_sync_bool(input.out_mat_xc2); + item.read_value = [](const Input_Item& item, Parameter& para) { + const size_t count = item.get_size(); + if (count < 1) ModuleBase::WARNING_QUIT("ReadInput", "out_mat_xc2 needs at least 1 value"); + try { + para.input.out_mat_xc2[0] = assume_as_boolean(item.str_values[0]); + para.input.out_mat_xc2[1] = 8; + if (count >= 2) try { para.input.out_mat_xc2[1] = std::stoi(item.str_values[1]); } + catch (const std::invalid_argument& e) { + ModuleBase::WARNING("Input", "out_mat_xc2 precision must be an integer, using default 8"); + } + } + catch (const std::invalid_argument& e) { + ModuleBase::WARNING("Input", "out_mat_xc2 enable flag must be 0/1, using default 0"); + } + }; + sync_intvec(input.out_mat_xc2, 2, 0); this->add_item(item); } { diff --git a/source/source_io/module_parameter/read_input_item_system.cpp b/source/source_io/module_parameter/read_input_item_system.cpp index 628b4e21a4..4d3d4d4153 100644 --- a/source/source_io/module_parameter/read_input_item_system.cpp +++ b/source/source_io/module_parameter/read_input_item_system.cpp @@ -443,11 +443,14 @@ Available options are: } if (para.input.calculation == "nscf" || para.input.calculation == "get_s") { - if (para.input.init_chg != "file") + // dm and hr are valid options for nscf calculation (e.g., band structure, wannier90) + if (para.input.init_chg != "file" && + para.input.init_chg != "dm" && + para.input.init_chg != "hr") { ModuleBase::GlobalFunc::AUTO_SET("init_chg", para.input.init_chg); + para.input.init_chg = "file"; } - para.input.init_chg = "file"; } }; item.check_value = [](const Input_Item& item, const Parameter& para) { diff --git a/source/source_io/test/read_input_ptest.cpp b/source/source_io/test/read_input_ptest.cpp index c28b67dede..78ce87c91a 100644 --- a/source/source_io/test/read_input_ptest.cpp +++ b/source/source_io/test/read_input_ptest.cpp @@ -205,12 +205,15 @@ TEST_F(InputParaTest, ParaRead) EXPECT_EQ(param.inp.out_proj_band, 0); EXPECT_EQ(param.inp.out_mat_hs[0], 0); EXPECT_EQ(param.inp.out_mat_hs[1], 8); - EXPECT_EQ(param.inp.out_mat_hs2, 0); + EXPECT_EQ(param.inp.out_mat_hs2[0], 0); + EXPECT_EQ(param.inp.out_mat_hs2[1], 8); EXPECT_FALSE(param.inp.out_mat_xc); - EXPECT_FALSE(param.inp.out_mat_xc2); + EXPECT_EQ(param.inp.out_mat_xc2[0], 0); + EXPECT_EQ(param.inp.out_mat_xc2[1], 8); EXPECT_FALSE(param.inp.out_eband_terms); EXPECT_EQ(param.inp.out_app_flag, 0); - EXPECT_EQ(param.inp.out_mat_r, 0); + EXPECT_EQ(param.inp.out_mat_r[0], 0); + EXPECT_EQ(param.inp.out_mat_r[1], 8); EXPECT_FALSE(param.inp.out_wfc_lcao); EXPECT_FALSE(param.inp.out_alllog); EXPECT_DOUBLE_EQ(param.inp.dos_emin_ev, -15); @@ -385,7 +388,8 @@ TEST_F(InputParaTest, ParaRead) EXPECT_EQ(param.inp.mdp.md_dt, 1); EXPECT_EQ(param.inp.mdp.md_dumpfreq, 1); EXPECT_EQ(param.inp.mdp.md_nraise, 1); - EXPECT_EQ(param.inp.cal_syns, 0); + EXPECT_EQ(param.inp.cal_syns[0], 0); + EXPECT_EQ(param.inp.cal_syns[1], 8); EXPECT_EQ(param.inp.dmax, 0.01); EXPECT_EQ(param.inp.mdp.md_nstep, 10); EXPECT_EQ(param.inp.mdp.md_pchain, 1); diff --git a/source/source_io/test_serial/read_input_item_test.cpp b/source/source_io/test_serial/read_input_item_test.cpp index d76eed56cb..41e8ba55c8 100644 --- a/source/source_io/test_serial/read_input_item_test.cpp +++ b/source/source_io/test_serial/read_input_item_test.cpp @@ -941,7 +941,7 @@ TEST_F(InputTest, Item_test) { // out_mat_r auto it = find_label("out_mat_r", readinput.input_lists); param.input.esolver_type = "lcao"; - param.input.out_mat_r = true; + param.input.out_mat_r[0] = 1; param.sys.gamma_only_local = true; testing::internal::CaptureStdout(); EXPECT_EXIT(it->second.check_value(it->second, param), ::testing::ExitedWithCode(1), ""); @@ -983,7 +983,7 @@ TEST_F(InputTest, Item_test2) std::string output = ""; { // out_mat_dh auto it = find_label("out_mat_dh", readinput.input_lists); - param.input.out_mat_dh = true; + param.input.out_mat_dh[0] = 1; param.input.nspin = 4; testing::internal::CaptureStdout(); EXPECT_EXIT(it->second.check_value(it->second, param), ::testing::ExitedWithCode(1), ""); @@ -1862,3 +1862,71 @@ TEST_F(InputTest, Item_test2) EXPECT_EQ(param.input.nocc, 4); } } + +TEST_F(InputTest, Item_test_out_mat_vec) +{ + ModuleIO::ReadInput readinput(0); + readinput.check_ntype_flag = false; + Parameter param; + + { // out_mat_dh + auto it = find_label("out_mat_dh", readinput.input_lists); + it->second.str_values = {"1"}; + it->second.read_value(it->second, param); + EXPECT_EQ(param.input.out_mat_dh[0], 1); + EXPECT_EQ(param.input.out_mat_dh[1], 8); + + it->second.str_values = {"1", "12"}; + it->second.read_value(it->second, param); + EXPECT_EQ(param.input.out_mat_dh[0], 1); + EXPECT_EQ(param.input.out_mat_dh[1], 12); + } + { // out_mat_ds + auto it = find_label("out_mat_ds", readinput.input_lists); + it->second.str_values = {"1"}; + it->second.read_value(it->second, param); + EXPECT_EQ(param.input.out_mat_ds[0], 1); + EXPECT_EQ(param.input.out_mat_ds[1], 8); + + it->second.str_values = {"1", "10"}; + it->second.read_value(it->second, param); + EXPECT_EQ(param.input.out_mat_ds[0], 1); + EXPECT_EQ(param.input.out_mat_ds[1], 10); + } + { // out_mat_t + auto it = find_label("out_mat_t", readinput.input_lists); + it->second.str_values = {"1"}; + it->second.read_value(it->second, param); + EXPECT_EQ(param.input.out_mat_t[0], 1); + EXPECT_EQ(param.input.out_mat_t[1], 8); + + it->second.str_values = {"1", "15"}; + it->second.read_value(it->second, param); + EXPECT_EQ(param.input.out_mat_t[0], 1); + EXPECT_EQ(param.input.out_mat_t[1], 15); + } + { // out_mat_r + auto it = find_label("out_mat_r", readinput.input_lists); + it->second.str_values = {"1"}; + it->second.read_value(it->second, param); + EXPECT_EQ(param.input.out_mat_r[0], 1); + EXPECT_EQ(param.input.out_mat_r[1], 8); + + it->second.str_values = {"1", "6"}; + it->second.read_value(it->second, param); + EXPECT_EQ(param.input.out_mat_r[0], 1); + EXPECT_EQ(param.input.out_mat_r[1], 6); + } + { // out_mat_xc2 + auto it = find_label("out_mat_xc2", readinput.input_lists); + it->second.str_values = {"1"}; + it->second.read_value(it->second, param); + EXPECT_EQ(param.input.out_mat_xc2[0], 1); + EXPECT_EQ(param.input.out_mat_xc2[1], 8); + + it->second.str_values = {"1", "9"}; + it->second.read_value(it->second, param); + EXPECT_EQ(param.input.out_mat_xc2[0], 1); + EXPECT_EQ(param.input.out_mat_xc2[1], 9); + } +} diff --git a/source/source_lcao/LCAO_set.cpp b/source/source_lcao/LCAO_set.cpp index 2b38f94f93..9f76ac2ba9 100644 --- a/source/source_lcao/LCAO_set.cpp +++ b/source/source_lcao/LCAO_set.cpp @@ -148,13 +148,25 @@ void LCAO_domain::init_hr_from_file( const Parallel_Orbitals* pv) { ModuleBase::TITLE("LCAO_domain", "init_hr_from_file"); + + // Check if file exists + std::ifstream test_file(hrfile); + if (!test_file.good()) + { + std::string error_msg = "Cannot open Hamiltonian file: " + hrfile + "\n\n"; + error_msg += "When using init_chg=hr, you need to provide Hamiltonian matrix files:\n"; + error_msg += " - For nspin=1: hrs1_nao.csr\n"; + error_msg += " - For nspin=2: hrs1_nao.csr (spin-up) and hrs2_nao.csr (spin-down)\n\n"; + error_msg += "Solutions:\n"; + error_msg += " 1. Run an SCF calculation first with 'out_mat_hs2 1' to generate HR files\n"; + error_msg += " 2. Check that 'read_file_dir' points to the correct directory\n"; + error_msg += " 3. Use 'init_chg file' or 'init_chg atomic' instead"; + ModuleBase::WARNING_QUIT("LCAO_domain::init_hr_from_file", error_msg); + } + test_file.close(); + hmat->set_zero(); - hamilt::Read_HContainer reader_hr( - hmat, - hrfile, - PARAM.globalv.nlocal, - &ucell - ); + hamilt::Read_HContainer reader_hr(hmat, hrfile, PARAM.globalv.nlocal, &ucell); reader_hr.read(); return; } diff --git a/source/source_lcao/hamilt_lcao.cpp b/source/source_lcao/hamilt_lcao.cpp index 9b2701b4f2..276db96469 100644 --- a/source/source_lcao/hamilt_lcao.cpp +++ b/source/source_lcao/hamilt_lcao.cpp @@ -478,6 +478,22 @@ HamiltLCAO::HamiltLCAO(const UnitCell& ucell, return; } +template +std::vector*> HamiltLCAO::getHR_vector() +{ + if (PARAM.inp.nspin == 2) + { + const int nnr = this->hRS2.size() / 2; + this->hr_spin_up_.reset(new HContainer(*this->hR, this->hRS2.data())); + this->hr_spin_dn_.reset(new HContainer(*this->hR, this->hRS2.data() + nnr)); + return {this->hr_spin_up_.get(), this->hr_spin_dn_.get()}; + } + else + { + return {this->hR}; + } +} + // case for multi-k-points template void HamiltLCAO::matrix(MatrixBlock& hk_in, MatrixBlock& sk_in) diff --git a/source/source_lcao/hamilt_lcao.h b/source/source_lcao/hamilt_lcao.h index 49b309b8c3..c57c284bc8 100644 --- a/source/source_lcao/hamilt_lcao.h +++ b/source/source_lcao/hamilt_lcao.h @@ -10,6 +10,7 @@ #include "source_lcao/hs_matrix_k.hpp" #include "source_lcao/module_hcontainer/hcontainer.h" +#include #include #include "source_lcao/setup_deepks.h" // mohan add 20251008 @@ -126,6 +127,11 @@ class HamiltLCAO : public Hamilt /// get hRS2 buffer for NSPIN=2 case (spin-up in first half, spin-down in second half) std::vector& getHRS2() { return this->hRS2; } + /// Get HR as a vector of HContainer pointers (one per spin). + /// For nspin=2, returns pointers to internally managed per-spin wrappers over hRS2. + /// Returned pointers are owned by this class; caller must NOT delete them. + std::vector*> getHR_vector(); + /// refresh the status of HR void refresh(bool yes) override; @@ -167,6 +173,11 @@ class HamiltLCAO : public Hamilt // save them in this->hRS2; std::vector hRS2; + /// Per-spin HContainer wrappers for nspin=2 (owned by this class). + /// Rebuilt by getHR_vector() whenever hRS2 is resized. + std::unique_ptr> hr_spin_up_; + std::unique_ptr> hr_spin_dn_; + int refresh_times = 1; //! current_spin for NSPIN=2 case diff --git a/source/source_lcao/module_hcontainer/hcontainer.cpp b/source/source_lcao/module_hcontainer/hcontainer.cpp index abd0b9b13a..6c4ff0d16b 100644 --- a/source/source_lcao/module_hcontainer/hcontainer.cpp +++ b/source/source_lcao/module_hcontainer/hcontainer.cpp @@ -831,6 +831,13 @@ void HContainer::insert_ijrs(const std::vector* ijrs) const int atom_j = *ijr_p++; // get number of R const int number_R = *ijr_p++; + // skip atom pairs not belonging to this process + if (this->paraV->atom_begin_row[atom_i] == -1 + || this->paraV->atom_begin_col[atom_j] == -1) + { + ijr_p += number_R * 3; // skip all R entries + continue; + } for (int k = 0; k < number_R; ++k) { int r_index[3]; diff --git a/source/source_lcao/module_hcontainer/output_hcontainer.cpp b/source/source_lcao/module_hcontainer/output_hcontainer.cpp index c00155a3b0..ad3a1d26dd 100644 --- a/source/source_lcao/module_hcontainer/output_hcontainer.cpp +++ b/source/source_lcao/module_hcontainer/output_hcontainer.cpp @@ -143,6 +143,23 @@ void Output_HContainer::write_single_R(int rx, int ry, int rz) _ofs << " " << rx << " " << ry << " " << rz << " " << sparse_matrix.getNNZ() << std::endl; sparse_matrix.printToCSR(_ofs, _precision); } + else + { + // Write R-block header with 0 nonzero elements and empty CSR data + // to keep nR in file header consistent with actual R-block count + _ofs << " " << rx << " " << ry << " " << rz << " 0" << std::endl; + _ofs << " # CSR values" << std::endl; + _ofs << std::endl; + _ofs << " # CSR column indices" << std::endl; + _ofs << std::endl; + _ofs << " # CSR row pointers" << std::endl; + int nbasis = _hcontainer->get_nbasis(); + for (int i = 0; i < nbasis + 1; i++) + { + _ofs << " 0"; + } + _ofs << std::endl; + } this->_hcontainer->unfix_R(); } diff --git a/source/source_lcao/spar_hsr.cpp b/source/source_lcao/spar_hsr.cpp index 2c52a7c25a..64ef1ca823 100644 --- a/source/source_lcao/spar_hsr.cpp +++ b/source/source_lcao/spar_hsr.cpp @@ -68,126 +68,6 @@ void sparse_format::sync_all_R_coor(std::set>& all_R_co } #endif // __MPI -template -void sparse_format::cal_HSR(const UnitCell& ucell, - Plus_U &dftu, // mohan add 20251107 - const Parallel_Orbitals& pv, - LCAO_HS_Arrays& HS_Arrays, - const Grid_Driver& grid, - const int& current_spin, - const double& sparse_thr, - const int (&nmp)[3], - hamilt::Hamilt* p_ham -#ifdef __EXX - , - const std::vector>>>* Hexxd, - const std::vector>>>>* Hexxc -#endif - ) -{ - ModuleBase::TITLE("sparse_format", "cal_HSR"); - - // sparse_format::set_R_range(HS_Arrays.all_R_coor, grid); - - const int nspin = PARAM.inp.nspin; - - // cal_STN_R_sparse(current_spin, sparse_thr); - if (nspin == 1 || nspin == 2) - { - hamilt::HamiltLCAO* p_ham_lcao - = dynamic_cast*>(p_ham); - - HS_Arrays.all_R_coor = get_R_range(*(p_ham_lcao->getHR())); - - if (PARAM.inp.esolver_type == "tddft" && PARAM.inp.td_stype == 1) - { - sparse_format::cal_HContainer>( - pv, - sparse_thr, - *(p_ham_lcao->getHR()), - TD_info::td_vel_op->HR_sparse_td_vel[current_spin]); - } - else - { - - sparse_format::cal_HContainer(pv, - sparse_thr, - *(p_ham_lcao->getHR()), - HS_Arrays.HR_sparse[current_spin]); - } - - if (HS_Arrays.SR_sparse.empty()) - { - sparse_format::cal_HContainer(pv, sparse_thr, *(p_ham_lcao->getSR()), HS_Arrays.SR_sparse); - } - } - else if (nspin == 4) - { - hamilt::HamiltLCAO, std::complex>* p_ham_lcao - = dynamic_cast, std::complex>*>(p_ham); - - HS_Arrays.all_R_coor = get_R_range(*(p_ham_lcao->getHR())); - - sparse_format::cal_HContainer>(pv, - sparse_thr, - *(p_ham_lcao->getHR()), - HS_Arrays.HR_soc_sparse); - - sparse_format::cal_HContainer>(pv, - sparse_thr, - *(p_ham_lcao->getSR()), - HS_Arrays.SR_soc_sparse); - } - else - { - ModuleBase::WARNING_QUIT("cal_HSR", "check the value of nspin."); - } - - // only old DFT+U method need to cal extra contribution to HR - if (PARAM.inp.dft_plus_u == 2) - { - if (nspin == 1 || nspin == 2) - { - cal_HR_dftu(dftu, pv, HS_Arrays.all_R_coor, - HS_Arrays.SR_sparse, HS_Arrays.HR_sparse, current_spin, sparse_thr); - } - else if (nspin == 4) - { - cal_HR_dftu_soc(dftu, pv, HS_Arrays.all_R_coor, - HS_Arrays.SR_soc_sparse, HS_Arrays.HR_soc_sparse, - current_spin, sparse_thr); - } - else - { - ModuleBase::WARNING_QUIT("cal_HSR", "check the value of nspin."); - } - } - -#ifdef __EXX -#ifdef __MPI - // if EXX is considered - if (GlobalC::exx_info.info_global.cal_exx) - { - - if (Hexxd && GlobalC::exx_info.info_ri.real_number) - { - - sparse_format::cal_HR_exx(ucell, pv, HS_Arrays, current_spin, sparse_thr, nmp, *Hexxd); - } - else if (Hexxc && !GlobalC::exx_info.info_ri.real_number) - { - - sparse_format::cal_HR_exx(ucell, pv, HS_Arrays, current_spin, sparse_thr, nmp, *Hexxc); - } - } -#endif // __MPI -#endif // __EXX - - sparse_format::clear_zero_elements(HS_Arrays, current_spin, sparse_thr); - - return; -} - template void sparse_format::cal_HContainer(const Parallel_Orbitals& pv, const double& sparse_thr, @@ -376,40 +256,6 @@ void sparse_format::destroy_HS_R_sparse(LCAO_HS_Arrays& HS_Arrays) return; } -template void sparse_format::cal_HSR( - const UnitCell& ucell, - Plus_U &dftu, // mohan add 20251107 - const Parallel_Orbitals& pv, - LCAO_HS_Arrays& HS_Arrays, - const Grid_Driver& grid, - const int& current_spin, - const double& sparse_thr, - const int (&nmp)[3], - hamilt::Hamilt* p_ham -#ifdef __EXX - , - const std::vector>>>* Hexxd, - const std::vector>>>>* Hexxc -#endif - ); - -template void sparse_format::cal_HSR>( - const UnitCell& ucell, - Plus_U &dftu, // mohan add 20251107 - const Parallel_Orbitals& pv, - LCAO_HS_Arrays& HS_Arrays, - const Grid_Driver& grid, - const int& current_spin, - const double& sparse_thr, - const int (&nmp)[3], - hamilt::Hamilt>* p_ham -#ifdef __EXX - , - const std::vector>>>* Hexxd, - const std::vector>>>>* Hexxc -#endif - ); - template void sparse_format::cal_HContainer( const Parallel_Orbitals& pv, const double& sparse_thr, diff --git a/source/source_lcao/spar_hsr.h b/source/source_lcao/spar_hsr.h index b196d3be3b..09e41a614a 100644 --- a/source/source_lcao/spar_hsr.h +++ b/source/source_lcao/spar_hsr.h @@ -42,24 +42,6 @@ std::set> get_R_range(const hamilt::HContainer& hR) return all_R_coor; }; -using TAC = std::pair>; -template -void cal_HSR(const UnitCell& ucell, - Plus_U &dftu, // mohan add 2025-11-07 - const Parallel_Orbitals& pv, - LCAO_HS_Arrays& HS_Arrays, - const Grid_Driver& grid, - const int& current_spin, - const double& sparse_thr, - const int (&nmp)[3], - hamilt::Hamilt* p_ham -#ifdef __EXX - , - const std::vector>>>* Hexxd = nullptr, - const std::vector>>>>* Hexxc = nullptr -#endif - ); - template void cal_HContainer(const Parallel_Orbitals& pv, const double& sparse_thr, diff --git a/source/source_lcao/test/CMakeLists.txt b/source/source_lcao/test/CMakeLists.txt index 2afd797400..483430f4f7 100644 --- a/source/source_lcao/test/CMakeLists.txt +++ b/source/source_lcao/test/CMakeLists.txt @@ -25,4 +25,29 @@ AddTest( ${ABACUS_SOURCE_DIR}/source_io/module_output/ucell_io.cpp ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/output_hcontainer.cpp ) + +AddTest( + TARGET MODULE_LCAO_output_hcontainer_consistency_test + LIBS parameter ${math_libs} base device + SOURCES test_output_hcontainer_consistency.cpp tmp_mocks.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/base_matrix.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/hcontainer.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/atom_pair.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/read_hcontainer.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/output_hcontainer.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/func_transfer.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/transfer.cpp + ${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp + ${ABACUS_SOURCE_DIR}/source_io/module_output/sparse_matrix.cpp + ${ABACUS_SOURCE_DIR}/source_io/module_output/file_reader.cpp + ${ABACUS_SOURCE_DIR}/source_io/module_output/csr_reader.cpp + ${ABACUS_SOURCE_DIR}/source_io/module_dm/write_dmr.cpp + ${ABACUS_SOURCE_DIR}/source_io/module_output/ucell_io.cpp +) + +AddTest( + TARGET MODULE_LCAO_init_chg_hr_error_test + LIBS parameter ${math_libs} base device + SOURCES test_init_chg_hr_error.cpp +) endif() diff --git a/source/source_lcao/test/test_init_chg_hr_error.cpp b/source/source_lcao/test/test_init_chg_hr_error.cpp new file mode 100644 index 0000000000..5448cfb2eb --- /dev/null +++ b/source/source_lcao/test/test_init_chg_hr_error.cpp @@ -0,0 +1,55 @@ +#ifdef __MPI +#include +#endif +#include "gtest/gtest.h" +#include "gmock/gmock.h" +#include + +#include "source_base/tool_quit.h" + +/************************************************ + * Unit test for init_chg=hr error handling + * + * Verifies clear error messages when HR files missing. + * Tests the file-existence check logic used by + * LCAO_domain::init_hr_from_file without linking + * the full LCAO_set.cpp (which has heavy dependencies). + ***********************************************/ + +TEST(InitChgHrErrorTest, MissingFileError) +{ + std::string hrfile = "./nonexistent_dir/hrs1_nao.csr"; + + // This replicates the exact check in init_hr_from_file + EXPECT_DEATH( + { + std::ifstream test_file(hrfile); + if (!test_file.good()) + { + std::string error_msg = "Cannot open Hamiltonian file: " + hrfile + "\n\n"; + error_msg += "When using init_chg=hr, you need to provide Hamiltonian matrix files:\n"; + error_msg += " - For nspin=1: hrs1_nao.csr\n"; + error_msg += " - For nspin=2: hrs1_nao.csr (spin-up) and hrs2_nao.csr (spin-down)\n\n"; + error_msg += "Solutions:\n"; + error_msg += " 1. Run an SCF calculation first with 'out_mat_hs2 1' to generate HR files\n"; + error_msg += " 2. Check that 'read_file_dir' points to the correct directory\n"; + error_msg += " 3. Use 'init_chg file' or 'init_chg atomic' instead"; + ModuleBase::WARNING_QUIT("LCAO_domain::init_hr_from_file", error_msg); + } + }, + "" + ); +} + +int main(int argc, char** argv) +{ +#ifdef __MPI + MPI_Init(&argc, &argv); +#endif + testing::InitGoogleTest(&argc, argv); + int result = RUN_ALL_TESTS(); +#ifdef __MPI + MPI_Finalize(); +#endif + return result; +} diff --git a/source/source_lcao/test/test_output_hcontainer_consistency.cpp b/source/source_lcao/test/test_output_hcontainer_consistency.cpp new file mode 100644 index 0000000000..f8539220e8 --- /dev/null +++ b/source/source_lcao/test/test_output_hcontainer_consistency.cpp @@ -0,0 +1,299 @@ +#ifdef __MPI +#include +#endif +#include "gtest/gtest.h" +#include "gmock/gmock.h" +#include +#include +#include + +#define private public +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/output_hcontainer.h" +#include "source_lcao/module_hcontainer/read_hcontainer.h" +#undef private + +#include "source_cell/unitcell.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_io/module_dm/write_dmr.h" + +/************************************************ + * Unit test for Output_HContainer write-read + * round-trip consistency. + * + * Uses write_dmr_csr (which internally calls + * Output_HContainer::write) to produce a full + * CSR file, then reads it back via Read_HContainer + * (which uses csrFileReader) and compares values. + ***********************************************/ + +class OutputHContainerTest : public testing::Test +{ +protected: + Parallel_Orbitals* paraV; + UnitCell ucell; + int nlocal; + int test_size = 2; + int test_nw = 4; + + void SetUp() override + { + nlocal = test_size * test_nw; + + ucell.ntype = 1; + ucell.nat = test_size; + ucell.atoms = new Atom[ucell.ntype]; + ucell.iat2it = new int[ucell.nat]; + ucell.iat2ia = new int[ucell.nat]; + ucell.atoms[0].tau.resize(ucell.nat); + ucell.atoms[0].taud.resize(ucell.nat); + ucell.itia2iat.create(ucell.ntype, ucell.nat); + + for (int iat = 0; iat < ucell.nat; iat++) + { + ucell.iat2it[iat] = 0; + ucell.iat2ia[iat] = iat; + ucell.atoms[0].tau[iat] = ModuleBase::Vector3(0.0, 0.0, 0.0); + ucell.atoms[0].taud[iat] = ModuleBase::Vector3(0.0, 0.0, 0.0); + ucell.itia2iat(0, iat) = iat; + } + + ucell.atoms[0].na = test_size; + ucell.atoms[0].nw = test_nw; + ucell.atoms[0].iw2l.resize(test_nw, 0); + ucell.atoms[0].iw2m.resize(test_nw, 0); + ucell.atoms[0].iw2n.resize(test_nw, 0); + ucell.atoms[0].label = "Si"; + ucell.latName = "fcc"; + ucell.lat0 = 10.0; + ucell.latvec.e11 = 1.0; ucell.latvec.e12 = 0.0; ucell.latvec.e13 = 0.0; + ucell.latvec.e21 = 0.0; ucell.latvec.e22 = 1.0; ucell.latvec.e23 = 0.0; + ucell.latvec.e31 = 0.0; ucell.latvec.e32 = 0.0; ucell.latvec.e33 = 1.0; + ucell.set_iat2iwt(1); + + paraV = new Parallel_Orbitals(); + paraV->set_serial(nlocal, nlocal); + paraV->set_atomic_trace(ucell.get_iat2iwt(), ucell.nat, nlocal); + } + + void TearDown() override + { + delete paraV; + delete[] ucell.atoms; + } + + /// Build an HContainer with diagonal values at R=(0,0,0) + hamilt::HContainer* create_hcontainer(double scale) + { + auto* hc = new hamilt::HContainer(paraV); + for (int i = 0; i < ucell.nat; i++) + { + for (int j = 0; j < ucell.nat; j++) + { + hamilt::AtomPair ap(i, j, 0, 0, 0, paraV); + hc->insert_pair(ap); + } + } + hc->allocate(nullptr, true); + + for (int i = 0; i < ucell.nat; i++) + { + auto* ap = hc->find_pair(i, i); + if (ap) + { + int nw = ucell.atoms[0].nw; + for (int k = 0; k < nw; k++) + { + ap->get_pointer()[k * nw + k] = scale * (k + 1) * 0.1; + } + } + } + return hc; + } + + /// Write a full CSR file via write_dmr_csr (uses Output_HContainer internally) + void write_full_csr(const std::string& filename, hamilt::HContainer* hc, + int ispin, int nspin, int precision = 8) + { + std::string fname = filename; + ModuleIO::write_dmr_csr(fname, &ucell, precision, hc, 0, ispin, nspin); + } +}; + +// ---- Test 1: write-read round-trip, verify element-wise consistency ---- +TEST_F(OutputHContainerTest, WriteReadConsistency) +{ + mkdir("./test_ohc_dir", 0755); + + auto* hc_write = create_hcontainer(2.5); + write_full_csr("./test_ohc_dir/hrs1_nao.csr", hc_write, 0, 1); + + // Read back + auto* hc_read = create_hcontainer(0.0); + hc_read->set_zero(); + hamilt::Read_HContainer reader(hc_read, "./test_ohc_dir/hrs1_nao.csr", nlocal, &ucell); + reader.read(); + + // Compare every diagonal element of every atom pair + int nw = ucell.atoms[0].nw; + for (int i = 0; i < ucell.nat; i++) + { + auto* ap_w = hc_write->find_pair(i, i); + auto* ap_r = hc_read->find_pair(i, i); + ASSERT_NE(ap_w, nullptr); + ASSERT_NE(ap_r, nullptr); + + for (int k = 0; k < nw; k++) + { + EXPECT_NEAR(ap_w->get_pointer()[k * nw + k], + ap_r->get_pointer()[k * nw + k], 1e-8) + << "Mismatch at atom " << i << " orbital " << k; + } + } + + // Off-diagonal atom pairs should be zero in both + for (int i = 0; i < ucell.nat; i++) + { + for (int j = 0; j < ucell.nat; j++) + { + if (i == j) continue; + auto* ap_w = hc_write->find_pair(i, j); + auto* ap_r = hc_read->find_pair(i, j); + if (ap_w && ap_r) + { + for (int k = 0; k < nw * nw; k++) + { + EXPECT_NEAR(ap_w->get_pointer()[k], + ap_r->get_pointer()[k], 1e-10); + } + } + } + } + + delete hc_write; + delete hc_read; + std::remove("./test_ohc_dir/hrs1_nao.csr"); + rmdir("./test_ohc_dir"); +} + +// ---- Test 2: sparse threshold filters out tiny values ---- +TEST_F(OutputHContainerTest, SparseThresholdFiltering) +{ + mkdir("./test_ohc_dir", 0755); + + // scale = 1e-12 => all values < default sparse_threshold (1e-10) + auto* hc = create_hcontainer(1e-12); + write_full_csr("./test_ohc_dir/hrs1_nao.csr", hc, 0, 1); + + // Verify the CSR file has no actual data values after the header. + // When all values are below sparse_threshold, Output_HContainer + // writes no R-block data (no "Rx Ry Rz nonZero" line appears). + std::ifstream ifs("./test_ohc_dir/hrs1_nao.csr"); + ASSERT_TRUE(ifs.is_open()); + std::string line; + std::string file_content; + while (std::getline(ifs, line)) + { + file_content += line + "\n"; + } + ifs.close(); + + // After the fix, nonZero=0 R-blocks are also written to keep + // nR consistent. Verify the file contains "0 0 0 0" (R=(0,0,0) with 0 nonzero). + EXPECT_NE(file_content.find("0 0 0 0"), std::string::npos) + << "Expected R=(0,0,0) block with 0 nonzero elements"; + + delete hc; + std::remove("./test_ohc_dir/hrs1_nao.csr"); + rmdir("./test_ohc_dir"); +} + +// ---- Test 3: precision parameter affects round-trip accuracy ---- +TEST_F(OutputHContainerTest, PrecisionParameter) +{ + mkdir("./test_ohc_dir", 0755); + + auto* hc = create_hcontainer(1.23456789); + + // Write with low precision (4 digits) + write_full_csr("./test_ohc_dir/hrs1_nao.csr", hc, 0, 1, 4); + + auto* hc_read = create_hcontainer(0.0); + hc_read->set_zero(); + hamilt::Read_HContainer reader(hc_read, "./test_ohc_dir/hrs1_nao.csr", nlocal, &ucell); + reader.read(); + + int nw = ucell.atoms[0].nw; + auto* ap_r = hc_read->find_pair(0, 0); + ASSERT_NE(ap_r, nullptr); + + for (int k = 0; k < nw; k++) + { + double expected = 1.23456789 * (k + 1) * 0.1; + // 4-digit precision => ~1e-4 tolerance + EXPECT_NEAR(ap_r->get_pointer()[k * nw + k], expected, 5e-4) + << "Low-precision round-trip failed at orbital " << k; + } + + delete hc; + delete hc_read; + std::remove("./test_ohc_dir/hrs1_nao.csr"); + rmdir("./test_ohc_dir"); +} + +// ---- Test 4: nspin=2 two-file round-trip ---- +TEST_F(OutputHContainerTest, Nspin2TwoFileConsistency) +{ + mkdir("./test_ohc_dir", 0755); + + auto* hc_up = create_hcontainer(1.0); + auto* hc_down = create_hcontainer(3.0); + write_full_csr("./test_ohc_dir/hrs1_nao.csr", hc_up, 0, 2); + write_full_csr("./test_ohc_dir/hrs2_nao.csr", hc_down, 1, 2); + + // Read back spin-up + auto* hc_read_up = create_hcontainer(0.0); + hc_read_up->set_zero(); + hamilt::Read_HContainer reader_up(hc_read_up, "./test_ohc_dir/hrs1_nao.csr", nlocal, &ucell); + reader_up.read(); + + // Read back spin-down + auto* hc_read_down = create_hcontainer(0.0); + hc_read_down->set_zero(); + hamilt::Read_HContainer reader_down(hc_read_down, "./test_ohc_dir/hrs2_nao.csr", nlocal, &ucell); + reader_down.read(); + + int nw = ucell.atoms[0].nw; + for (int k = 0; k < nw; k++) + { + double exp_up = 1.0 * (k + 1) * 0.1; + double exp_down = 3.0 * (k + 1) * 0.1; + EXPECT_NEAR(hc_read_up->find_pair(0, 0)->get_pointer()[k * nw + k], exp_up, 1e-8); + EXPECT_NEAR(hc_read_down->find_pair(0, 0)->get_pointer()[k * nw + k], exp_down, 1e-8); + } + + // Verify the two are independent + EXPECT_GT(std::abs(hc_read_up->find_pair(0, 0)->get_pointer()[0] + - hc_read_down->find_pair(0, 0)->get_pointer()[0]), 1e-6); + + delete hc_up; + delete hc_down; + delete hc_read_up; + delete hc_read_down; + std::remove("./test_ohc_dir/hrs1_nao.csr"); + std::remove("./test_ohc_dir/hrs2_nao.csr"); + rmdir("./test_ohc_dir"); +} + +int main(int argc, char** argv) +{ +#ifdef __MPI + MPI_Init(&argc, &argv); +#endif + testing::InitGoogleTest(&argc, argv); + int result = RUN_ALL_TESTS(); +#ifdef __MPI + MPI_Finalize(); +#endif + return result; +} diff --git a/tests/03_NAO_multik/md_out_syns/INPUT b/tests/03_NAO_multik/md_out_syns/INPUT index 17687090fa..be43b0a86c 100644 --- a/tests/03_NAO_multik/md_out_syns/INPUT +++ b/tests/03_NAO_multik/md_out_syns/INPUT @@ -2,13 +2,12 @@ INPUT_PARAMETERS #Parameters (General) suffix autotest -nbands 8 calculation md #Parameters (Accuracy) ecutwfc 10 -scf_nmax 50 -scf_thr 1.0e-6 +scf_nmax 100 +scf_thr 1.0e-7 basis_type lcao md_nstep 2 @@ -16,17 +15,26 @@ md_nstep 2 cal_stress 1 cal_force 1 +init_chg hr +read_file_dir ./ +#out_mat_hs2 1 + smearing_method gaussian smearing_sigma 0.002 mixing_type broyden -mixing_beta 0.7 +mixing_beta 0.2 md_tfirst 10 md_tfreq 0.1 +md_dt 0.01 init_vel 1 -cal_syns 1 +cal_syns 1 5 chg_extrap first-order pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB + +ks_solver scalapack_gvx + +symmetry 0 diff --git a/tests/03_NAO_multik/md_out_syns/STRU b/tests/03_NAO_multik/md_out_syns/STRU index a75d198d1c..1ed57a11d4 100644 --- a/tests/03_NAO_multik/md_out_syns/STRU +++ b/tests/03_NAO_multik/md_out_syns/STRU @@ -1,22 +1,29 @@ ATOMIC_SPECIES -Si 1 Si_dojo_nsoc.upf +H 1.008 H_ONCV_PBE-1.0.upf upf201 +O 16.00 O_ONCV_PBE-1.0.upf upf201 NUMERICAL_ORBITAL -Si_dojo_6au_sz.orb +H_gga_6au_60Ry_1s.orb +O_gga_6au_60Ry_1s1p.orb LATTICE_CONSTANT -20 +10.0 // add lattice constant (Bohr, ~5.3 Angstrom) LATTICE_VECTORS -0 0.5 0.5 #latvec1 -0.5 0 0.5 #latvec2 -0.5 0.5 0 #latvec3 +1.0 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 ATOMIC_POSITIONS -Cartesian +Direct -Si #label -0 #magnetism -2 #number of atoms -0 0 0 m 1 1 1 v 0.000120809958223 -0.0001067217544 8.61336248207e-06 -0.299999999999 0.25 0.25 m 1 1 1 v -0.000120809958223 0.0001067217544 -8.61336248207e-06 +H // Element type +0.0 // magnetism +2 +0.24 0.76 0.50 1 1 1 v 0.0005 0.0005 -0.0005 +0.76 0.24 0.50 1 1 1 v -0.0005 -0.0005 0.0005 + +O // Element type +0.0 // magnetism +1 +0.50 0.50 0.50 1 1 1 v 0.0005 0.0005 -0.0005 diff --git a/tests/03_NAO_multik/md_out_syns/hrs1_nao.csr b/tests/03_NAO_multik/md_out_syns/hrs1_nao.csr new file mode 100644 index 0000000000..a9b41a98bd --- /dev/null +++ b/tests/03_NAO_multik/md_out_syns/hrs1_nao.csr @@ -0,0 +1,146 @@ + --- Ionic Step 1 --- + # print H matrix in real space H(R) + 1 # number of spin directions + 1 # spin index + 6 # number of localized basis + 11 # number of Bravais lattice vector R + + user_defined_lattice + 5.29177 + 1 0 0 + 0 1 0 + 0 0 1 + H O + 2 1 + Direct + 0.239999999999782 0.760000000000218 0.5 + 0.760000000000218 0.239999999999782 0.5 + 0.5 0.5 0.5 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + -1 -1 0 0 + # CSR values + + # CSR column indices + + # CSR row pointers + 0 0 0 0 0 0 0 + -1 0 0 19 + # CSR values + -4.69323731e-04 -1.09273224e-02 -2.42893140e-03 4.88354119e-03 1.66728372e-03 -4.69323731e-04 + -2.42893140e-03 -3.30200304e-05 1.11881962e-04 -2.78346251e-08 -2.44574533e-05 -4.88354119e-03 + -1.11881962e-04 3.74147520e-04 -7.78910911e-08 -1.66728372e-03 2.78346251e-08 -7.78910911e-08 + -2.50568413e-05 + # CSR column indices + 0 1 2 4 5 1 1 2 4 5 3 1 2 4 5 1 + 2 4 5 + # CSR row pointers + 0 5 6 10 11 15 19 + + -1 1 0 7 + # CSR values + -1.45678867e-02 -6.83745836e-05 1.85460157e-04 -1.85469046e-04 -6.83745836e-05 -1.85460157e-04 + 1.85469046e-04 + # CSR column indices + 1 2 4 5 1 1 1 + # CSR row pointers + 0 4 4 5 5 6 7 + + 0 -1 0 19 + # CSR values + -4.70071972e-04 -1.08484152e-02 -4.70071972e-04 -2.42203048e-03 1.66252189e-03 4.85810606e-03 + -2.42203048e-03 -3.28455204e-05 -3.11121680e-08 1.11210497e-04 -2.43301975e-05 -1.66252189e-03 + 3.11121680e-08 -2.50137531e-05 -9.05997388e-08 -4.85810606e-03 -1.11210497e-04 -9.05997388e-08 + 3.71532400e-04 + # CSR column indices + 0 0 1 2 4 5 0 2 4 5 3 0 2 4 5 0 + 2 4 5 + # CSR row pointers + 0 1 6 10 11 15 19 + + 0 0 -1 26 + # CSR values + -4.32865661e-04 -4.90233336e-05 -1.68243695e-04 -4.38375503e-05 4.38383855e-05 -4.32865661e-04 + -4.90233336e-05 -1.68243695e-04 4.38375503e-05 -4.38383855e-05 -4.90233336e-05 -4.90233336e-05 + -3.06596352e-05 -1.03015955e-04 1.68243695e-04 1.68243695e-04 1.03015955e-04 3.40392623e-04 + -4.38375503e-05 4.38375503e-05 -2.32503198e-05 8.39910700e-08 4.38383855e-05 -4.38383855e-05 + 8.39910700e-08 -2.32507180e-05 + # CSR column indices + 0 2 3 4 5 1 2 3 4 5 0 1 2 3 0 1 + 2 3 0 1 4 5 0 1 4 5 + # CSR row pointers + 0 5 10 14 18 22 26 + + 0 0 0 22 + # CSR values + -3.88717876e-01 -1.41931484e-02 -2.21231592e-01 -1.30284509e-01 1.30213863e-01 -1.41931484e-02 + -3.88717876e-01 -2.21231592e-01 1.30284509e-01 -1.30213863e-01 -2.21231592e-01 -2.21231592e-01 + -1.46142063e+00 -3.68326282e-01 -1.30284509e-01 1.30284509e-01 -4.02700390e-01 3.33650938e-02 + 1.30213863e-01 -1.30213863e-01 3.33650938e-02 -4.00404570e-01 + # CSR column indices + 0 1 2 4 5 0 1 2 4 5 0 1 2 3 0 1 + 4 5 0 1 4 5 + # CSR row pointers + 0 5 10 13 14 18 22 + + 0 0 1 26 + # CSR values + -4.32865661e-04 -4.90233336e-05 1.68243695e-04 -4.38375503e-05 4.38383855e-05 -4.32865661e-04 + -4.90233336e-05 1.68243695e-04 4.38375503e-05 -4.38383855e-05 -4.90233336e-05 -4.90233336e-05 + -3.06596352e-05 1.03015955e-04 -1.68243695e-04 -1.68243695e-04 -1.03015955e-04 3.40392623e-04 + -4.38375503e-05 4.38375503e-05 -2.32503198e-05 8.39910700e-08 4.38383855e-05 -4.38383855e-05 + 8.39910700e-08 -2.32507180e-05 + # CSR column indices + 0 2 3 4 5 1 2 3 4 5 0 1 2 3 0 1 + 2 3 0 1 4 5 0 1 4 5 + # CSR row pointers + 0 5 10 14 18 22 26 + + 0 1 0 19 + # CSR values + -4.70071972e-04 -1.08484152e-02 -2.42203048e-03 -1.66252189e-03 -4.85810606e-03 -4.70071972e-04 + -2.42203048e-03 -3.28455204e-05 3.11121680e-08 -1.11210497e-04 -2.43301975e-05 1.66252189e-03 + -3.11121680e-08 -2.50137531e-05 -9.05997388e-08 4.85810606e-03 1.11210497e-04 -9.05997388e-08 + 3.71532400e-04 + # CSR column indices + 0 1 2 4 5 1 1 2 4 5 3 1 2 4 5 1 + 2 4 5 + # CSR row pointers + 0 5 6 10 11 15 19 + + 1 -1 0 7 + # CSR values + -1.45678867e-02 -6.83745836e-05 -1.85460157e-04 1.85469046e-04 -6.83745836e-05 1.85460157e-04 + -1.85469046e-04 + # CSR column indices + 0 2 4 5 0 0 0 + # CSR row pointers + 0 0 4 5 5 6 7 + + 1 0 0 19 + # CSR values + -4.69323731e-04 -1.09273224e-02 -4.69323731e-04 -2.42893140e-03 -4.88354119e-03 -1.66728372e-03 + -2.42893140e-03 -3.30200304e-05 -1.11881962e-04 2.78346251e-08 -2.44574533e-05 4.88354119e-03 + 1.11881962e-04 3.74147520e-04 -7.78910911e-08 1.66728372e-03 -2.78346251e-08 -7.78910911e-08 + -2.50568413e-05 + # CSR column indices + 0 0 1 2 4 5 0 2 4 5 3 0 2 4 5 0 + 2 4 5 + # CSR row pointers + 0 1 6 10 11 15 19 + + 1 1 0 0 + # CSR values + + # CSR column indices + + # CSR row pointers + 0 0 0 0 0 0 0 diff --git a/tests/03_NAO_multik/md_out_syns/result.ref b/tests/03_NAO_multik/md_out_syns/result.ref index a0cfb5098a..2ca4af95ba 100644 --- a/tests/03_NAO_multik/md_out_syns/result.ref +++ b/tests/03_NAO_multik/md_out_syns/result.ref @@ -1,6 +1,6 @@ -etotref -169.4853759244397 -etotperatomref -84.7426879622 -totalforceref 9.556956 -totalstressref 302.065735 +etotref -456.5722393166088 +etotperatomref -152.1907464389 +totalforceref 5.921816 +totalstressref 202.803766 CompareSYNS_pass 0 -totaltimeref 0.59 +totaltimeref 0.93 diff --git a/tests/03_NAO_multik/md_out_syns/syns_nao.csr.ref b/tests/03_NAO_multik/md_out_syns/syns_nao.csr.ref index 38fff5dd37..21883d3576 100644 --- a/tests/03_NAO_multik/md_out_syns/syns_nao.csr.ref +++ b/tests/03_NAO_multik/md_out_syns/syns_nao.csr.ref @@ -1,6 +1,6 @@ IONIC_STEP: 1 -Matrix Dimension of S_async(R): 8 -Matrix number of S_async(R): 7 +Matrix Dimension of S_async(R): 6 +Matrix number of S_async(R): 9 #----------------------------------------------------------------------# # CSR Format # # The outer loop corresponds to the number of Bravais lattice vectors. # @@ -10,89 +10,121 @@ Matrix number of S_async(R): 7 # values, column indices, row pointers. # #----------------------------------------------------------------------# - -1 0 0 16 + -1 0 0 25 + # CSR values + 2.09134e-04 9.86793e-03 1.31670e-03 1.02597e-07 -3.67281e-03 -1.29038e-03 + 2.08984e-04 1.31670e-03 9.83768e-06 7.68511e-10 -3.71780e-05 7.68511e-10 + -1.02597e-07 -7.68511e-10 6.19897e-06 3.04295e-09 3.67281e-03 3.71780e-05 + 3.04295e-09 -1.41009e-04 3.04295e-09 1.29038e-03 -7.68511e-10 3.04295e-09 + 6.19897e-06 + # CSR column indices + 0 1 2 3 4 5 1 1 2 3 4 5 1 2 3 4 + 1 2 3 4 5 1 2 4 5 + # CSR row pointers + 0 6 7 12 16 21 25 + + -1 1 0 9 + # CSR values + 1.35380e-02 1.77995e-05 1.34454e-09 -4.81325e-05 4.81352e-05 1.77995e-05 + -1.34454e-09 4.81325e-05 -4.81352e-05 + # CSR column indices + 1 2 3 4 5 1 1 1 1 + # CSR row pointers + 0 5 5 6 7 8 9 + + 0 -1 0 25 # CSR values - 5.25090111e-04 -1.85660380e-03 -2.22993791e-03 1.85837442e-03 1.85660380e-03 -3.24040823e-03 - -5.51967817e-03 4.59996159e-03 2.22993791e-03 -5.51967817e-03 -5.27442890e-03 5.52494224e-03 - -1.85837442e-03 4.59996159e-03 5.52494224e-03 -3.24917793e-03 + 2.09134e-04 9.86152e-03 2.08984e-04 1.31571e-03 -1.02523e-07 -1.28965e-03 + -3.67036e-03 1.31670e-03 9.83768e-06 7.68511e-10 7.68511e-10 -3.71780e-05 + -1.02597e-07 -7.68511e-10 6.19897e-06 3.04295e-09 1.29038e-03 -7.68511e-10 + 6.19897e-06 3.04295e-09 3.67281e-03 3.71780e-05 3.04295e-09 3.04295e-09 + -1.41009e-04 # CSR column indices - 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + 0 0 1 2 3 4 5 0 2 3 4 5 0 2 3 5 + 0 2 4 5 0 2 3 4 5 # CSR row pointers - 0 4 8 12 16 16 16 16 16 + 0 1 7 12 16 20 25 - 0 -1 0 16 + 0 0 -1 32 # CSR values - 3.57189324e-03 -8.78620677e-03 7.02068896e-03 -8.77907900e-03 8.78620677e-03 -1.31460930e-03 - 4.03417283e-03 -5.04456503e-03 -7.02068896e-03 4.03417283e-03 5.10513283e-04 4.03090013e-03 - 8.77907900e-03 -5.04456503e-03 4.03090013e-03 -1.30642122e-03 + 2.08984e-04 1.14092e-05 4.11118e-05 1.06897e-05 -1.06880e-05 2.09134e-04 + 1.14202e-05 4.11507e-05 -1.07002e-05 1.06985e-05 1.14092e-05 1.14092e-05 + 9.82972e-06 3.71488e-05 7.67876e-10 7.67876e-10 -4.11118e-05 -4.11118e-05 + -3.71488e-05 -1.40901e-04 -3.04046e-09 -3.04046e-09 1.06880e-05 -1.06897e-05 + -7.67876e-10 -3.04046e-09 6.19289e-06 -1.06897e-05 1.06880e-05 -7.67876e-10 + -3.04046e-09 6.19289e-06 # CSR column indices - 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + 0 2 3 4 5 1 2 3 4 5 0 1 2 3 4 5 + 0 1 2 3 4 5 0 1 2 3 4 0 1 2 3 5 # CSR row pointers - 0 4 8 12 16 16 16 16 16 + 0 5 10 16 22 27 32 - 0 0 -1 16 + 0 0 0 36 # CSR values - 3.54079453e-03 8.72727333e-03 6.97260451e-03 8.73435228e-03 -8.72727333e-03 -1.37225891e-03 - -4.07192737e-03 -5.10076946e-03 -6.97260451e-03 -4.07192737e-03 4.71133714e-04 -4.07523023e-03 - -8.73435228e-03 -5.10076946e-03 -4.07523023e-03 -1.38053033e-03 + 1.00000e+00 7.22146e-03 1.27291e-01 9.19736e-06 1.15695e-01 -1.15677e-01 + 7.22146e-03 1.00000e+00 1.27291e-01 -9.19736e-06 -1.15695e-01 1.15677e-01 + 1.27291e-01 1.27291e-01 1.00000e+00 1.30331e-04 1.30331e-04 1.30331e-04 + -9.19736e-06 -9.19736e-06 -1.30331e-04 1.00000e+00 -3.91975e-08 -3.91975e-08 + 1.15677e-01 -1.15695e-01 -1.30331e-04 -3.91975e-08 1.00000e+00 -3.91975e-08 + -1.15695e-01 1.15677e-01 -1.30331e-04 -3.91975e-08 -3.91975e-08 1.00000e+00 # CSR column indices - 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + 0 1 2 3 4 5 0 1 2 3 4 5 0 1 2 3 + 4 5 0 1 2 3 4 5 0 1 2 3 4 5 0 1 + 2 3 4 5 # CSR row pointers - 0 4 8 12 16 16 16 16 16 + 0 6 12 18 24 30 36 - 0 0 0 64 + 0 0 1 32 # CSR values - 9.99994945e-01 -7.28653655e-05 1.02200062e-03 -9.02820433e-04 5.29355637e-04 1.86936509e-03 - -2.24494551e-03 -1.86758254e-03 7.28653655e-05 9.99990032e-01 7.91370584e-07 -6.99085227e-07 - -1.86936509e-03 -3.25104272e-03 5.54063448e-03 4.60928436e-03 -1.02200062e-03 7.91370584e-07 - 9.99978989e-01 9.80528304e-06 2.24494551e-03 5.54063448e-03 -5.29118095e-03 -5.53535118e-03 - 9.02820433e-04 -6.99085227e-07 9.80528304e-06 9.99981427e-01 1.86758254e-03 4.60928436e-03 - -5.53535118e-03 -3.24224812e-03 5.29355637e-04 -1.86936509e-03 2.24494551e-03 1.86758254e-03 - 9.99994945e-01 7.28653655e-05 -1.02200062e-03 9.02820433e-04 1.86936509e-03 -3.25104272e-03 - 5.54063448e-03 4.60928436e-03 -7.28653655e-05 9.99990032e-01 7.91370584e-07 -6.99085227e-07 - -2.24494551e-03 5.54063448e-03 -5.29118095e-03 -5.53535118e-03 1.02200062e-03 7.91370584e-07 - 9.99978989e-01 9.80528304e-06 -1.86758254e-03 4.60928436e-03 -5.53535118e-03 -3.24224812e-03 - -9.02820433e-04 -6.99085227e-07 9.80528304e-06 9.99981427e-01 + 2.09134e-04 1.14202e-05 -4.11507e-05 1.07002e-05 -1.06985e-05 2.08984e-04 + 1.14092e-05 -4.11118e-05 -1.06897e-05 1.06880e-05 1.14202e-05 1.14202e-05 + 9.83768e-06 -3.71780e-05 7.68511e-10 7.68511e-10 4.11507e-05 4.11507e-05 + 3.71780e-05 -1.41009e-04 3.04295e-09 3.04295e-09 1.06985e-05 -1.07002e-05 + -7.68511e-10 3.04295e-09 6.19897e-06 -1.07002e-05 1.06985e-05 -7.68511e-10 + 3.04295e-09 6.19897e-06 # CSR column indices - 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 - 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 - 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 - 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 0 2 3 4 5 1 2 3 4 5 0 1 2 3 4 5 + 0 1 2 3 4 5 0 1 2 3 4 0 1 2 3 5 # CSR row pointers - 0 8 16 24 32 40 48 56 64 + 0 5 10 16 22 27 32 - 0 0 1 16 + 0 1 0 25 # CSR values - 3.54079453e-03 -8.72727333e-03 -6.97260451e-03 -8.73435228e-03 8.72727333e-03 -1.37225891e-03 - -4.07192737e-03 -5.10076946e-03 6.97260451e-03 -4.07192737e-03 4.71133714e-04 -4.07523023e-03 - 8.73435228e-03 -5.10076946e-03 -4.07523023e-03 -1.38053033e-03 + 2.08984e-04 9.86152e-03 1.31571e-03 1.02523e-07 1.28965e-03 3.67036e-03 + 2.09134e-04 1.31571e-03 9.82972e-06 7.67876e-10 7.67876e-10 3.71488e-05 + -1.02523e-07 -7.67876e-10 6.19289e-06 -3.04046e-09 -1.28965e-03 -7.67876e-10 + 6.19289e-06 -3.04046e-09 -3.67036e-03 -3.71488e-05 -3.04046e-09 -3.04046e-09 + -1.40901e-04 # CSR column indices - 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 0 1 2 3 4 5 1 1 2 3 4 5 1 2 3 5 + 1 2 4 5 1 2 3 4 5 # CSR row pointers - 0 0 0 0 0 4 8 12 16 + 0 6 7 12 16 20 25 - 0 1 0 16 + 1 -1 0 9 # CSR values - 3.57189324e-03 8.78620677e-03 -7.02068896e-03 8.77907900e-03 -8.78620677e-03 -1.31460930e-03 - 4.03417283e-03 -5.04456503e-03 7.02068896e-03 4.03417283e-03 5.10513283e-04 4.03090013e-03 - -8.77907900e-03 -5.04456503e-03 4.03090013e-03 -1.30642122e-03 + 1.35380e-02 1.77995e-05 -1.34454e-09 4.81325e-05 -4.81352e-05 1.77995e-05 + -1.34454e-09 -4.81352e-05 4.81325e-05 # CSR column indices - 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 0 2 3 4 5 0 0 0 0 # CSR row pointers - 0 0 0 0 0 4 8 12 16 + 0 0 5 6 7 8 9 - 1 0 0 16 + 1 0 0 25 # CSR values - 5.25090111e-04 1.85660380e-03 2.22993791e-03 -1.85837442e-03 -1.85660380e-03 -3.24040823e-03 - -5.51967817e-03 4.59996159e-03 -2.22993791e-03 -5.51967817e-03 -5.27442890e-03 5.52494224e-03 - 1.85837442e-03 4.59996159e-03 5.52494224e-03 -3.24917793e-03 + 2.08984e-04 9.86793e-03 2.09134e-04 1.31670e-03 -1.02597e-07 3.67281e-03 + 1.29038e-03 1.31571e-03 9.82972e-06 7.67876e-10 3.71488e-05 7.67876e-10 + -1.02523e-07 -7.67876e-10 6.19289e-06 -3.04046e-09 -3.67036e-03 -3.71488e-05 + -3.04046e-09 -1.40901e-04 -3.04046e-09 -1.28965e-03 -7.67876e-10 -3.04046e-09 + 6.19289e-06 # CSR column indices - 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 0 0 1 2 3 4 5 0 2 3 4 5 0 2 3 4 + 0 2 3 4 5 0 2 4 5 # CSR row pointers - 0 0 0 0 0 4 8 12 16 + 0 1 7 12 16 21 25 IONIC_STEP: 2 -Matrix Dimension of S_async(R): 8 +Matrix Dimension of S_async(R): 6 Matrix number of S_async(R): 9 #----------------------------------------------------------------------# # CSR Format # @@ -103,97 +135,110 @@ Matrix number of S_async(R): 9 # values, column indices, row pointers. # #----------------------------------------------------------------------# - -1 1 1 16 + -1 0 0 21 # CSR values - 4.85977628e-04 -1.74380919e-03 -2.11178126e-03 1.74214872e-03 1.74380919e-03 -3.16476587e-03 - -5.38906833e-03 4.44580065e-03 2.11178126e-03 -5.38906833e-03 -5.24097718e-03 5.38393683e-03 - -1.74214872e-03 4.44580065e-03 5.38393683e-03 -3.15629520e-03 + 2.09065e-04 9.86445e-03 1.31625e-03 9.00819e-09 -3.67169e-03 -1.29005e-03 + 2.09052e-04 1.31616e-03 9.83405e-06 -3.71647e-05 9.00761e-09 6.19619e-06 + 2.67165e-10 3.67147e-03 3.71647e-05 2.67165e-10 -1.40959e-04 2.67165e-10 + 1.28998e-03 2.67165e-10 6.19619e-06 # CSR column indices - 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + 0 1 2 3 4 5 1 1 2 4 1 3 4 1 2 3 + 4 5 1 4 5 # CSR row pointers - 0 4 8 12 16 16 16 16 16 + 0 6 7 10 13 18 21 - 0 -1 -1 16 + -1 1 0 9 # CSR values - 4.95928157e-04 -1.76813614e-03 2.14762303e-03 1.76982479e-03 1.76813614e-03 -3.16170499e-03 - 5.42330865e-03 4.46926949e-03 -2.14762303e-03 5.42330865e-03 -5.28398809e-03 -5.42848815e-03 - -1.76982479e-03 4.46926949e-03 -5.42848815e-03 -3.17023761e-03 + 1.35380e-02 1.77995e-05 1.18092e-10 -4.81336e-05 4.81338e-05 1.77995e-05 + 1.18092e-10 4.81338e-05 -4.81336e-05 # CSR column indices - 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 1 2 3 4 5 1 1 1 1 # CSR row pointers - 0 0 0 0 0 4 8 12 16 + 0 5 5 6 7 8 9 - 0 -1 0 16 + 0 -1 0 21 # CSR values - 3.72862870e-03 -9.07452894e-03 -7.15394909e-03 -9.09290672e-03 9.07452894e-03 -1.01301920e-03 - -3.77880717e-03 -4.80298933e-03 7.15394909e-03 -3.77880717e-03 8.01221716e-04 -3.78646003e-03 - 9.09290672e-03 -4.80298933e-03 -3.78646003e-03 -1.03245361e-03 + 2.09065e-04 9.86501e-03 2.09052e-04 1.31625e-03 9.00818e-09 -1.29005e-03 + -3.67169e-03 1.31625e-03 9.83405e-06 -3.71647e-05 -9.00818e-09 6.19619e-06 + 2.67165e-10 1.29005e-03 6.19619e-06 2.67165e-10 3.67169e-03 3.71647e-05 + 2.67165e-10 2.67165e-10 -1.40959e-04 # CSR column indices - 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 0 0 1 2 3 4 5 0 2 5 0 3 5 0 4 5 + 0 2 3 4 5 # CSR row pointers - 0 0 0 0 0 4 8 12 16 + 0 1 7 10 13 16 21 - 0 0 -1 16 + 0 0 -1 28 # CSR values - 3.69620211e-03 9.03944493e-03 -7.10511543e-03 9.02119261e-03 -9.03944493e-03 -1.10200651e-03 - 3.83027850e-03 -4.86321164e-03 7.10511543e-03 3.83027850e-03 7.60398492e-04 3.82254445e-03 - -9.02119261e-03 -4.86321164e-03 3.82254445e-03 -1.08234718e-03 + 2.09052e-04 1.14142e-05 4.11296e-05 1.06937e-05 -1.06936e-05 2.09065e-04 + 1.14142e-05 4.11296e-05 -1.06936e-05 1.06937e-05 1.14142e-05 1.14152e-05 + 9.83335e-06 3.71621e-05 -4.11296e-05 -4.11330e-05 -3.71621e-05 -1.40950e-04 + -2.67146e-10 -2.67146e-10 1.06936e-05 -1.06945e-05 -2.67146e-10 6.19566e-06 + -1.06937e-05 1.06947e-05 -2.67146e-10 6.19566e-06 # CSR column indices - 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 0 2 3 4 5 1 2 3 4 5 0 1 2 3 0 1 + 2 3 4 5 0 1 3 4 0 1 3 5 # CSR row pointers - 0 0 0 0 0 4 8 12 16 + 0 5 10 14 20 24 28 - 0 0 0 32 + 0 0 0 36 # CSR values - 9.99994945e-01 -7.28653655e-05 1.02200062e-03 -9.02820433e-04 7.28653655e-05 9.99990032e-01 - 7.91370584e-07 -6.99085227e-07 -1.02200062e-03 7.91370584e-07 9.99978989e-01 9.80528304e-06 - 9.02820433e-04 -6.99085227e-07 9.80528304e-06 9.99981427e-01 9.99994945e-01 7.28653655e-05 - -1.02200062e-03 9.02820433e-04 -7.28653655e-05 9.99990032e-01 7.91370584e-07 -6.99085227e-07 - 1.02200062e-03 7.91370584e-07 9.99978989e-01 9.80528304e-06 -9.02820433e-04 -6.99085227e-07 - 9.80528304e-06 9.99981427e-01 + 1.00000e+00 7.22149e-03 1.27291e-01 8.07813e-07 1.15687e-01 -1.15686e-01 + 7.22149e-03 1.00000e+00 1.27291e-01 8.07813e-07 -1.15686e-01 1.15687e-01 + 1.27291e-01 1.27291e-01 1.00000e+00 1.14471e-05 1.14471e-05 1.14471e-05 + -8.07813e-07 8.07813e-07 -1.14471e-05 1.00000e+00 -3.02380e-10 -3.02380e-10 + 1.15686e-01 -1.15686e-01 -1.14471e-05 -3.02380e-10 1.00000e+00 -3.02380e-10 + -1.15687e-01 1.15687e-01 -1.14471e-05 -3.02380e-10 -3.02380e-10 1.00000e+00 # CSR column indices - 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 - 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + 0 1 2 3 4 5 0 1 2 3 4 5 0 1 2 3 + 4 5 0 1 2 3 4 5 0 1 2 3 4 5 0 1 + 2 3 4 5 # CSR row pointers - 0 4 8 12 16 20 24 28 32 + 0 6 12 18 24 30 36 - 0 0 1 16 + 0 0 1 28 # CSR values - 3.69620211e-03 -9.03944493e-03 7.10511543e-03 -9.02119261e-03 9.03944493e-03 -1.10200651e-03 - 3.83027850e-03 -4.86321164e-03 -7.10511543e-03 3.83027850e-03 7.60398492e-04 3.82254445e-03 - 9.02119261e-03 -4.86321164e-03 3.82254445e-03 -1.08234718e-03 + 2.09065e-04 1.14152e-05 -4.11330e-05 1.06947e-05 -1.06945e-05 2.09052e-04 + 1.14152e-05 -4.11330e-05 -1.06945e-05 1.06947e-05 1.14152e-05 1.14142e-05 + 9.83405e-06 -3.71647e-05 4.11330e-05 4.11296e-05 3.71647e-05 -1.40959e-04 + 2.67165e-10 2.67165e-10 1.06945e-05 -1.06936e-05 2.67165e-10 6.19619e-06 + -1.06947e-05 1.06937e-05 2.67165e-10 6.19619e-06 # CSR column indices - 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + 0 2 3 4 5 1 2 3 4 5 0 1 2 3 0 1 + 2 3 4 5 0 1 3 4 0 1 3 5 # CSR row pointers - 0 4 8 12 16 16 16 16 16 + 0 5 10 14 20 24 28 - 0 1 0 16 + 0 1 0 21 # CSR values - 3.72862870e-03 9.07452894e-03 7.15394909e-03 9.09290672e-03 -9.07452894e-03 -1.01301920e-03 - -3.77880717e-03 -4.80298933e-03 -7.15394909e-03 -3.77880717e-03 8.01221716e-04 -3.78646003e-03 - -9.09290672e-03 -4.80298933e-03 -3.78646003e-03 -1.03245361e-03 + 2.09052e-04 9.86501e-03 1.31616e-03 9.00761e-09 1.28998e-03 3.67147e-03 + 2.09065e-04 1.31625e-03 9.83335e-06 3.71621e-05 9.00818e-09 6.19566e-06 + -2.67146e-10 -1.29005e-03 6.19566e-06 -2.67146e-10 -3.67169e-03 -3.71621e-05 + -2.67146e-10 -2.67146e-10 -1.40950e-04 # CSR column indices - 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + 0 1 2 3 4 5 1 1 2 5 1 3 5 1 4 5 + 1 2 3 4 5 # CSR row pointers - 0 4 8 12 16 16 16 16 16 + 0 6 7 10 13 16 21 - 0 1 1 16 + 1 -1 0 9 # CSR values - 4.95928157e-04 1.76813614e-03 -2.14762303e-03 -1.76982479e-03 -1.76813614e-03 -3.16170499e-03 - 5.42330865e-03 4.46926949e-03 2.14762303e-03 5.42330865e-03 -5.28398809e-03 -5.42848815e-03 - 1.76982479e-03 4.46926949e-03 -5.42848815e-03 -3.17023761e-03 + 1.35380e-02 1.77995e-05 1.18092e-10 4.81338e-05 -4.81336e-05 1.77995e-05 + -1.18092e-10 -4.81338e-05 4.81336e-05 # CSR column indices - 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + 0 2 3 4 5 0 0 0 0 # CSR row pointers - 0 4 8 12 16 16 16 16 16 + 0 0 5 6 7 8 9 - 1 -1 -1 16 + 1 0 0 21 # CSR values - 4.85977628e-04 1.74380919e-03 2.11178126e-03 -1.74214872e-03 -1.74380919e-03 -3.16476587e-03 - -5.38906833e-03 4.44580065e-03 -2.11178126e-03 -5.38906833e-03 -5.24097718e-03 5.38393683e-03 - 1.74214872e-03 4.44580065e-03 5.38393683e-03 -3.15629520e-03 + 2.09052e-04 9.86445e-03 2.09065e-04 1.31616e-03 9.00761e-09 3.67147e-03 + 1.28998e-03 1.31616e-03 9.83335e-06 3.71621e-05 -9.00761e-09 6.19566e-06 + -2.67146e-10 -3.67147e-03 -3.71621e-05 -2.67146e-10 -1.40950e-04 -2.67146e-10 + -1.28998e-03 -2.67146e-10 6.19566e-06 # CSR column indices - 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 0 0 1 2 3 4 5 0 2 4 0 3 4 0 2 3 + 4 5 0 4 5 # CSR row pointers - 0 0 0 0 0 4 8 12 16 + 0 1 7 10 13 18 21 diff --git a/tests/03_NAO_multik/md_out_syns/threshold b/tests/03_NAO_multik/md_out_syns/threshold new file mode 100644 index 0000000000..f3e5053dae --- /dev/null +++ b/tests/03_NAO_multik/md_out_syns/threshold @@ -0,0 +1,3 @@ +threshold 0.00001 +force_threshold 0.001 +stress_threshold 0.01 diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/INPUT b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/INPUT index b7fa8176fd..ed4d5b3c1e 100644 --- a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/INPUT +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/INPUT @@ -1,9 +1,8 @@ -INPUT_PARAMETERS +INPUT_PARAMETERS #Parameters (1.General) suffix autotest -calculation nscf +calculation scf -nbands 6 symmetry 0 pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB @@ -13,10 +12,9 @@ gamma_only 0 #Parameters (2.Iteration) ecutwfc 20 scf_thr 1e-8 -scf_nmax 100 +scf_nmax 1 -#out_chg 1 -init_chg file +init_chg hr out_mat_hs2 1 out_mat_r 1 out_mat_t 1 @@ -29,8 +27,8 @@ smearing_method gauss smearing_sigma 0.002 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.0 mixing_gg0 1.5 ks_solver scalapack_gvx diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/KPT b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/KPT index b86bf0dff3..f5f7f4ec34 100644 --- a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/KPT +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/KPT @@ -1,5 +1,4 @@ K_POINTS -2 -Line -0.5 0.5 0.5 5 -0.0 0.0 0.0 1 +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/README b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/README index b60bed71e9..2e13c5537d 100644 --- a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/README +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/README @@ -1 +1 @@ -output HR, TR, rR files with nscf calculation +output HR, TR, rR files with scf and one-step calculation diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/STRU b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/STRU index 8bff6c3384..1367a624e7 100644 --- a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/STRU +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/STRU @@ -1,22 +1,29 @@ ATOMIC_SPECIES -Si 14 Si_ONCV_PBE-1.0.upf upf201 +H 1.008 H_ONCV_PBE-1.0.upf upf201 +O 16.00 O_ONCV_PBE-1.0.upf upf201 NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb +H_gga_6au_60Ry_1s.orb +O_gga_6au_60Ry_1s1p.orb LATTICE_CONSTANT -10.2 // add lattice constant +10.0 // add lattice constant (Bohr, ~5.3 Angstrom) LATTICE_VECTORS -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 +1.0 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 ATOMIC_POSITIONS -Direct +Direct -Si // Element type +H // Element type 0.0 // magnetism -2 -0.00 0.00 0.00 1 1 1 -0.25 0.25 0.25 1 1 1 +2 +0.24 0.76 0.50 1 1 1 +0.76 0.24 0.50 1 1 1 + +O // Element type +0.0 // magnetism +1 +0.50 0.50 0.50 1 1 1 diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/chg.cube b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/chg.cube deleted file mode 100644 index 0080310d4b..0000000000 --- a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/chg.cube +++ /dev/null @@ -1,2312 +0,0 @@ -STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x -1 (nspin) 0.525684 (fermi energy, in Ry) -2 0.0 0.0 0.0 -24 0.000000 0.212500 0.212500 -24 0.212500 0.000000 0.212500 -24 0.212500 0.212500 0.000000 -14 14 0.000000 0.000000 0.000000 -14 14 2.550001 2.550001 2.550001 - 3.09345029235e-03 8.27115493239e-03 2.25662809243e-02 4.15554117113e-02 5.66939722220e-02 6.14937144830e-02 - 5.74730259663e-02 4.94678579013e-02 4.11399692996e-02 3.43542126521e-02 2.94013822306e-02 2.64310656293e-02 - 2.54322381858e-02 2.64310656293e-02 2.94013822306e-02 3.43542126521e-02 4.11399692996e-02 4.94678579013e-02 - 5.74730259663e-02 6.14937144830e-02 5.66939722220e-02 4.15554117113e-02 2.25662809243e-02 8.27115493239e-03 - 8.27115493239e-03 2.00866705753e-02 3.89481799302e-02 5.72767994019e-02 6.71439884793e-02 6.69338291577e-02 - 6.04940018214e-02 5.20067874627e-02 4.42932150291e-02 3.82476863360e-02 3.40348925206e-02 3.19165963218e-02 - 3.19165963218e-02 3.40348925206e-02 3.82476863360e-02 4.42932150291e-02 5.20067874627e-02 6.04940018214e-02 - 6.69338291577e-02 6.71439884793e-02 5.72767994019e-02 3.89481799302e-02 2.00866705753e-02 8.27115493239e-03 - 2.25662809243e-02 3.89481799302e-02 5.74581557241e-02 7.00716945326e-02 7.33878883700e-02 6.94159905004e-02 - 6.18947399093e-02 5.41364457984e-02 4.75839710236e-02 4.24413921292e-02 3.91697762571e-02 3.80443066024e-02 - 3.91697762571e-02 4.24413921292e-02 4.75839710236e-02 5.41364457984e-02 6.18947399093e-02 6.94159905004e-02 - 7.33878883700e-02 7.00716945326e-02 5.74581557241e-02 3.89481799302e-02 2.25662809243e-02 1.60029872024e-02 - 4.15554117113e-02 5.72767994019e-02 7.00716945326e-02 7.56761172030e-02 7.44615301559e-02 6.89541829616e-02 - 6.22077570617e-02 5.60058504987e-02 5.05088312067e-02 4.62597542807e-02 4.39290469996e-02 4.39290469996e-02 - 4.62597542807e-02 5.05088312067e-02 5.60058504987e-02 6.22077570617e-02 6.89541829616e-02 7.44615301559e-02 - 7.56761172030e-02 7.00716945326e-02 5.72767994019e-02 4.15554117113e-02 3.05125166438e-02 3.05125166438e-02 - 5.66939722220e-02 6.71439884793e-02 7.33878883700e-02 7.44615301559e-02 7.15165165007e-02 6.67711803706e-02 - 6.18947399093e-02 5.69222670451e-02 5.21676660859e-02 4.87063009445e-02 4.74020642825e-02 4.87063009445e-02 - 5.21676660859e-02 5.69222670451e-02 6.18947399093e-02 6.67711803706e-02 7.15165165007e-02 7.44615301559e-02 - 7.33878883700e-02 6.71439884793e-02 5.66939722220e-02 4.63173396727e-02 4.18679745053e-02 4.63173396727e-02 - 6.14937144830e-02 6.69338291577e-02 6.94159905004e-02 6.89541829616e-02 6.67711803706e-02 6.40045725871e-02 - 6.04940018214e-02 5.61064439226e-02 5.19213481559e-02 4.92053742971e-02 4.92053742971e-02 5.19213481559e-02 - 5.61064439226e-02 6.04940018214e-02 6.40045725871e-02 6.67711803706e-02 6.89541829616e-02 6.94159905004e-02 - 6.69338291577e-02 6.14937144830e-02 5.47233350913e-02 4.97787737860e-02 4.97787737860e-02 5.47233350913e-02 - 5.74730259663e-02 6.04940018214e-02 6.18947399093e-02 6.22077570617e-02 6.18947399093e-02 6.04940018214e-02 - 5.74730259663e-02 5.34395237265e-02 4.97991800532e-02 4.82415971829e-02 4.97991800532e-02 5.34395237265e-02 - 5.74730259663e-02 6.04940018214e-02 6.18947399093e-02 6.22077570617e-02 6.18947399093e-02 6.04940018214e-02 - 5.74730259663e-02 5.34395237265e-02 4.97991800532e-02 4.82415971829e-02 4.97991800532e-02 5.34395237265e-02 - 4.94678579013e-02 5.20067874627e-02 5.41364457984e-02 5.60058504987e-02 5.69222670451e-02 5.61064439226e-02 - 5.34395237265e-02 4.98797561412e-02 4.71838393161e-02 4.71838393161e-02 4.98797561412e-02 5.34395237265e-02 - 5.61064439226e-02 5.69222670451e-02 5.60058504987e-02 5.41364457984e-02 5.20067874627e-02 4.94678579013e-02 - 4.65376120950e-02 4.39040013671e-02 4.21613506067e-02 4.21613506067e-02 4.39040013671e-02 4.65376120950e-02 - 4.11399692996e-02 4.42932150291e-02 4.75839710236e-02 5.05088312067e-02 5.21676660859e-02 5.19213481559e-02 - 4.97991800532e-02 4.71838393161e-02 4.60043409328e-02 4.71838393161e-02 4.97991800532e-02 5.19213481559e-02 - 5.21676660859e-02 5.05088312067e-02 4.75839710236e-02 4.42932150291e-02 4.11399692996e-02 3.81666670541e-02 - 3.57405450951e-02 3.40642521476e-02 3.33605977237e-02 3.40642521476e-02 3.57405450951e-02 3.81666670541e-02 - 3.43542126521e-02 3.82476863360e-02 4.24413921292e-02 4.62597542807e-02 4.87063009445e-02 4.92053742971e-02 - 4.82415971829e-02 4.71838393161e-02 4.71838393161e-02 4.82415971829e-02 4.92053742971e-02 4.87063009445e-02 - 4.62597542807e-02 4.24413921292e-02 3.82476863360e-02 3.43542126521e-02 3.09039931015e-02 2.81338926598e-02 - 2.62734738026e-02 2.51788618578e-02 2.51788618578e-02 2.62734738026e-02 2.81338926598e-02 3.09039931015e-02 - 2.94013822306e-02 3.40348925206e-02 3.91697762571e-02 4.39290469996e-02 4.74020642825e-02 4.92053742971e-02 - 4.97991800532e-02 4.98797561412e-02 4.97991800532e-02 4.92053742971e-02 4.74020642825e-02 4.39290469996e-02 - 3.91697762571e-02 3.40348925206e-02 2.94013822306e-02 2.55042849204e-02 2.23534595999e-02 2.01615757763e-02 - 1.88214807138e-02 1.82730442885e-02 1.88214807138e-02 2.01615757763e-02 2.23534595999e-02 2.55042849204e-02 - 2.64310656293e-02 3.19165963218e-02 3.80443066024e-02 4.39290469996e-02 4.87063009445e-02 5.19213481559e-02 - 5.34395237265e-02 5.34395237265e-02 5.19213481559e-02 4.87063009445e-02 4.39290469996e-02 3.80443066024e-02 - 3.19165963218e-02 2.64310656293e-02 2.18689265056e-02 1.83057228923e-02 1.57885819656e-02 1.42008431477e-02 - 1.33585913334e-02 1.33585913334e-02 1.42008431477e-02 1.57885819656e-02 1.83057228923e-02 2.18689265056e-02 - 2.54322381858e-02 3.19165963218e-02 3.91697762571e-02 4.62597542807e-02 5.21676660859e-02 5.61064439226e-02 - 5.74730259663e-02 5.61064439226e-02 5.21676660859e-02 4.62597542807e-02 3.91697762571e-02 3.19165963218e-02 - 2.54322381858e-02 2.01254770115e-02 1.59423220086e-02 1.29623721134e-02 1.10544612844e-02 9.93599481777e-03 - 9.58036675334e-03 9.93599481777e-03 1.10544612844e-02 1.29623721134e-02 1.59423220086e-02 2.01254770115e-02 - 2.64310656293e-02 3.40348925206e-02 4.24413921292e-02 5.05088312067e-02 5.69222670451e-02 6.04940018214e-02 - 6.04940018214e-02 5.69222670451e-02 5.05088312067e-02 4.24413921292e-02 3.40348925206e-02 2.64310656293e-02 - 2.01254770115e-02 1.52256580153e-02 1.16941637818e-02 9.32839510233e-03 7.88611789069e-03 7.23122543300e-03 - 7.23122543300e-03 7.88611789069e-03 9.32839510233e-03 1.16941637818e-02 1.52256580153e-02 2.01254770115e-02 - 2.94013822306e-02 3.82476863360e-02 4.75839710236e-02 5.60058504987e-02 6.18947399093e-02 6.40045725871e-02 - 6.18947399093e-02 5.60058504987e-02 4.75839710236e-02 3.82476863360e-02 2.94013822306e-02 2.18689265056e-02 - 1.59423220086e-02 1.16941637818e-02 8.87008641222e-03 6.99825437651e-03 6.02464725716e-03 5.75235461826e-03 - 6.02464725716e-03 6.99825437651e-03 8.87008641222e-03 1.16941637818e-02 1.59423220086e-02 2.18689265056e-02 - 3.43542126521e-02 4.42932150291e-02 5.41364457984e-02 6.22077570617e-02 6.67711803706e-02 6.67711803706e-02 - 6.22077570617e-02 5.41364457984e-02 4.42932150291e-02 3.43542126521e-02 2.55042849204e-02 1.83057228923e-02 - 1.29623721134e-02 9.32839510233e-03 6.99825437651e-03 5.57224718241e-03 4.97552845470e-03 4.97552845470e-03 - 5.57224718241e-03 6.99825437651e-03 9.32839510233e-03 1.29623721134e-02 1.83057228923e-02 2.55042849204e-02 - 4.11399692996e-02 5.20067874627e-02 6.18947399093e-02 6.89541829616e-02 7.15165165007e-02 6.89541829616e-02 - 6.18947399093e-02 5.20067874627e-02 4.11399692996e-02 3.09039931015e-02 2.23534595999e-02 1.57885819656e-02 - 1.10544612844e-02 7.88611789069e-03 6.02464725716e-03 4.97552845470e-03 4.64422890312e-03 4.97552845470e-03 - 6.02464725716e-03 7.88611789069e-03 1.10544612844e-02 1.57885819656e-02 2.23534595999e-02 3.09039931015e-02 - 4.94678579013e-02 6.04940018214e-02 6.94159905004e-02 7.44615301559e-02 7.44615301559e-02 6.94159905004e-02 - 6.04940018214e-02 4.94678579013e-02 3.81666670541e-02 2.81338926598e-02 2.01615757763e-02 1.42008431477e-02 - 9.93599481777e-03 7.23122543300e-03 5.75235461826e-03 4.97552845470e-03 4.97552845470e-03 5.75235461826e-03 - 7.23122543300e-03 9.93599481777e-03 1.42008431477e-02 2.01615757763e-02 2.81338926598e-02 3.81666670541e-02 - 5.74730259663e-02 6.69338291577e-02 7.33878883700e-02 7.56761172030e-02 7.33878883700e-02 6.69338291577e-02 - 5.74730259663e-02 4.65376120950e-02 3.57405450951e-02 2.62734738026e-02 1.88214807138e-02 1.33585913334e-02 - 9.58036675334e-03 7.23122543300e-03 6.02464725716e-03 5.57224718241e-03 6.02464725716e-03 7.23122543300e-03 - 9.58036675334e-03 1.33585913334e-02 1.88214807138e-02 2.62734738026e-02 3.57405450951e-02 4.65376120950e-02 - 6.14937144830e-02 6.71439884793e-02 7.00716945326e-02 7.00716945326e-02 6.71439884793e-02 6.14937144830e-02 - 5.34395237265e-02 4.39040013671e-02 3.40642521476e-02 2.51788618578e-02 1.82730442885e-02 1.33585913334e-02 - 9.93599481777e-03 7.88611789069e-03 6.99825437651e-03 6.99825437651e-03 7.88611789069e-03 9.93599481777e-03 - 1.33585913334e-02 1.82730442885e-02 2.51788618578e-02 3.40642521476e-02 4.39040013671e-02 5.34395237265e-02 - 5.66939722220e-02 5.72767994019e-02 5.74581557241e-02 5.72767994019e-02 5.66939722220e-02 5.47233350913e-02 - 4.97991800532e-02 4.21613506067e-02 3.33605977237e-02 2.51788618578e-02 1.88214807138e-02 1.42008431477e-02 - 1.10544612844e-02 9.32839510233e-03 8.87008641222e-03 9.32839510233e-03 1.10544612844e-02 1.42008431477e-02 - 1.88214807138e-02 2.51788618578e-02 3.33605977237e-02 4.21613506067e-02 4.97991800532e-02 5.47233350913e-02 - 4.15554117113e-02 3.89481799302e-02 3.89481799302e-02 4.15554117113e-02 4.63173396727e-02 4.97787737860e-02 - 4.82415971829e-02 4.21613506067e-02 3.40642521476e-02 2.62734738026e-02 2.01615757763e-02 1.57885819656e-02 - 1.29623721134e-02 1.16941637818e-02 1.16941637818e-02 1.29623721134e-02 1.57885819656e-02 2.01615757763e-02 - 2.62734738026e-02 3.40642521476e-02 4.21613506067e-02 4.82415971829e-02 4.97787737860e-02 4.63173396727e-02 - 2.25662809243e-02 2.00866705753e-02 2.25662809243e-02 3.05125166438e-02 4.18679745053e-02 4.97787737860e-02 - 4.97991800532e-02 4.39040013671e-02 3.57405450951e-02 2.81338926598e-02 2.23534595999e-02 1.83057228923e-02 - 1.59423220086e-02 1.52256580153e-02 1.59423220086e-02 1.83057228923e-02 2.23534595999e-02 2.81338926598e-02 - 3.57405450951e-02 4.39040013671e-02 4.97991800532e-02 4.97787737860e-02 4.18679745053e-02 3.05125166438e-02 - 8.27115493239e-03 8.27115493239e-03 1.60029872024e-02 3.05125166438e-02 4.63173396727e-02 5.47233350913e-02 - 5.34395237265e-02 4.65376120950e-02 3.81666670541e-02 3.09039931015e-02 2.55042849204e-02 2.18689265056e-02 - 2.01254770115e-02 2.01254770115e-02 2.18689265056e-02 2.55042849204e-02 3.09039931015e-02 3.81666670541e-02 - 4.65376120950e-02 5.34395237265e-02 5.47233350913e-02 4.63173396727e-02 3.05125166438e-02 1.60029872024e-02 - 8.27115493239e-03 2.00866705753e-02 3.89481799302e-02 5.72767994019e-02 6.71439884793e-02 6.69338291577e-02 - 6.04940018214e-02 5.20067874627e-02 4.42932150291e-02 3.82476863360e-02 3.40348925206e-02 3.19165963218e-02 - 3.19165963218e-02 3.40348925206e-02 3.82476863360e-02 4.42932150291e-02 5.20067874627e-02 6.04940018214e-02 - 6.69338291577e-02 6.71439884793e-02 5.72767994019e-02 3.89481799302e-02 2.00866705753e-02 8.27115493239e-03 - 2.00866705753e-02 3.73342558953e-02 5.70367998766e-02 7.11030867852e-02 7.53419268097e-02 7.16242779475e-02 - 6.40045725871e-02 5.59956833123e-02 4.92334062023e-02 4.39244402805e-02 4.05266466514e-02 3.93592151424e-02 - 4.05266466514e-02 4.39244402805e-02 4.92334062023e-02 5.59956833123e-02 6.40045725871e-02 7.16242779475e-02 - 7.53419268097e-02 7.11030867852e-02 5.70367998766e-02 3.73342558953e-02 2.00866705753e-02 1.31201699532e-02 - 3.89481799302e-02 5.70367998766e-02 7.24587428981e-02 7.99199375152e-02 7.94510001955e-02 7.39105299554e-02 - 6.67711803706e-02 6.01131797195e-02 5.41911361117e-02 4.95020499187e-02 4.69235570561e-02 4.69235570561e-02 - 4.95020499187e-02 5.41911361117e-02 6.01131797195e-02 6.67711803706e-02 7.39105299554e-02 7.94510001955e-02 - 7.99199375152e-02 7.24587428981e-02 5.70367998766e-02 3.89481799302e-02 2.65191968383e-02 2.65191968383e-02 - 5.72767994019e-02 7.11030867852e-02 7.99199375152e-02 8.22623395869e-02 7.95886192273e-02 7.44864415446e-02 - 6.89541829616e-02 6.32101836567e-02 5.75736017128e-02 5.34044186527e-02 5.18469077214e-02 5.34044186527e-02 - 5.75736017128e-02 6.32101836567e-02 6.89541829616e-02 7.44864415446e-02 7.95886192273e-02 8.22623395869e-02 - 7.99199375152e-02 7.11030867852e-02 5.72767994019e-02 4.39674058449e-02 3.83351542094e-02 4.39674058449e-02 - 6.71439884793e-02 7.53419268097e-02 7.94510001955e-02 7.95886192273e-02 7.72821557367e-02 7.39105299554e-02 - 6.94159905004e-02 6.36601337535e-02 5.80522636296e-02 5.44451735313e-02 5.44451735313e-02 5.80522636296e-02 - 6.36601337535e-02 6.94159905004e-02 7.39105299554e-02 7.72821557367e-02 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4.87678383143e-02 4.80429167862e-02 - 4.65376120950e-02 4.45182094928e-02 4.26479936352e-02 4.18138819746e-02 4.26479936352e-02 4.45182094928e-02 - 3.81666670541e-02 3.98876950722e-02 4.15241846312e-02 4.29931519592e-02 4.40662682361e-02 4.44624920723e-02 - 4.39040013671e-02 4.26479936352e-02 4.15917244917e-02 4.15917244917e-02 4.26479936352e-02 4.39040013671e-02 - 4.44624920723e-02 4.40662682361e-02 4.29931519592e-02 4.15241846312e-02 3.98876950722e-02 3.81666670541e-02 - 3.64761085105e-02 3.50745850457e-02 3.41171215984e-02 3.41171215984e-02 3.50745850457e-02 3.64761085105e-02 - 3.09039931015e-02 3.33044014997e-02 3.58440298179e-02 3.83611389867e-02 4.05728644590e-02 4.19281949432e-02 - 4.21613506067e-02 4.18138819746e-02 4.15917244917e-02 4.18138819746e-02 4.21613506067e-02 4.19281949432e-02 - 4.05728644590e-02 3.83611389867e-02 3.58440298179e-02 3.33044014997e-02 3.09039931015e-02 2.87966129199e-02 - 2.72534367230e-02 2.62271093934e-02 2.57731064184e-02 2.62271093934e-02 2.72534367230e-02 2.87966129199e-02 - 2.55042849204e-02 2.84958560959e-02 3.18933752001e-02 3.54618068832e-02 3.86732432009e-02 4.09358088251e-02 - 4.21613506067e-02 4.26479936352e-02 4.26479936352e-02 4.21613506067e-02 4.09358088251e-02 3.86732432009e-02 - 3.54618068832e-02 3.18933752001e-02 2.84958560959e-02 2.55042849204e-02 2.29242485201e-02 2.09907831965e-02 - 1.97359843534e-02 1.89923383576e-02 1.89923383576e-02 1.97359843534e-02 2.09907831965e-02 2.29242485201e-02 - 2.18689265056e-02 2.55939273685e-02 2.98769917153e-02 3.44586203222e-02 3.86732432009e-02 4.19281949432e-02 - 4.39040013671e-02 4.45182094928e-02 4.39040013671e-02 4.19281949432e-02 3.86732432009e-02 3.44586203222e-02 - 2.98769917153e-02 2.55939273685e-02 2.18689265056e-02 1.88133477146e-02 1.65123527490e-02 1.49765792382e-02 - 1.40397053098e-02 1.36767899324e-02 1.40397053098e-02 1.49765792382e-02 1.65123527490e-02 1.88133477146e-02 - 2.01254770115e-02 2.46079041008e-02 2.98769917153e-02 3.54618068832e-02 4.05728644590e-02 4.44624920723e-02 - 4.65376120950e-02 4.65376120950e-02 4.44624920723e-02 4.05728644590e-02 3.54618068832e-02 2.98769917153e-02 - 2.46079041008e-02 2.01254770115e-02 1.64071461494e-02 1.35902204650e-02 1.17068870674e-02 1.05185103266e-02 - 9.93162109136e-03 9.93162109136e-03 1.05185103266e-02 1.17068870674e-02 1.35902204650e-02 1.64071461494e-02 - 2.01254770115e-02 2.55939273685e-02 3.18933752001e-02 3.83611389867e-02 4.40662682361e-02 4.80429167862e-02 - 4.94678579013e-02 4.80429167862e-02 4.40662682361e-02 3.83611389867e-02 3.18933752001e-02 2.55939273685e-02 - 2.01254770115e-02 1.56716433552e-02 1.22829519146e-02 9.90805395224e-03 8.37430420737e-03 7.50929992960e-03 - 7.28861423718e-03 7.50929992960e-03 8.37430420737e-03 9.90805395224e-03 1.22829519146e-02 1.56716433552e-02 - 2.18689265056e-02 2.84958560959e-02 3.58440298179e-02 4.29931519592e-02 4.87678383143e-02 5.20067874627e-02 - 5.20067874627e-02 4.87678383143e-02 4.29931519592e-02 3.58440298179e-02 2.84958560959e-02 2.18689265056e-02 - 1.64071461494e-02 1.22829519146e-02 9.44509268307e-03 7.46570244089e-03 6.26272277308e-03 5.78832485041e-03 - 5.78832485041e-03 6.26272277308e-03 7.46570244089e-03 9.44509268307e-03 1.22829519146e-02 1.64071461494e-02 - 2.55042849204e-02 3.33044014997e-02 4.15241846312e-02 4.89444721376e-02 5.41364457984e-02 5.59956833123e-02 - 5.41364457984e-02 4.89444721376e-02 4.15241846312e-02 3.33044014997e-02 2.55042849204e-02 1.88133477146e-02 - 1.35902204650e-02 9.90805395224e-03 7.46570244089e-03 5.80722887845e-03 4.99122133067e-03 4.75227352171e-03 - 4.99122133067e-03 5.80722887845e-03 7.46570244089e-03 9.90805395224e-03 1.35902204650e-02 1.88133477146e-02 - 3.09039931015e-02 3.98876950722e-02 4.87678383143e-02 5.60058504987e-02 6.01131797195e-02 6.01131797195e-02 - 5.60058504987e-02 4.87678383143e-02 3.98876950722e-02 3.09039931015e-02 2.29242485201e-02 1.65123527490e-02 - 1.17068870674e-02 8.37430420737e-03 6.26272277308e-03 4.99122133067e-03 4.40305498844e-03 4.40305498844e-03 - 4.99122133067e-03 6.26272277308e-03 8.37430420737e-03 1.17068870674e-02 1.65123527490e-02 2.29242485201e-02 - 3.81666670541e-02 4.80429167862e-02 5.69222670451e-02 6.32101836567e-02 6.54924549621e-02 6.32101836567e-02 - 5.69222670451e-02 4.80429167862e-02 3.81666670541e-02 2.87966129199e-02 2.09907831965e-02 1.49765792382e-02 - 1.05185103266e-02 7.50929992960e-03 5.78832485041e-03 4.75227352171e-03 4.40305498844e-03 4.75227352171e-03 - 5.78832485041e-03 7.50929992960e-03 1.05185103266e-02 1.49765792382e-02 2.09907831965e-02 2.87966129199e-02 - 4.65376120950e-02 5.61064439226e-02 6.36601337535e-02 6.78495835457e-02 6.78495835457e-02 6.36601337535e-02 - 5.61064439226e-02 4.65376120950e-02 3.64761085105e-02 2.72534367230e-02 1.97359843534e-02 1.40397053098e-02 - 9.93162109136e-03 7.28861423718e-03 5.78832485041e-03 4.99122133067e-03 4.99122133067e-03 5.78832485041e-03 - 7.28861423718e-03 9.93162109136e-03 1.40397053098e-02 1.97359843534e-02 2.72534367230e-02 3.64761085105e-02 - 5.34395237265e-02 6.06817745716e-02 6.53235726459e-02 6.68909850957e-02 6.53235726459e-02 6.06817745716e-02 - 5.34395237265e-02 4.45182094928e-02 3.50745850457e-02 2.62271093934e-02 1.89923383576e-02 1.36767899324e-02 - 9.93162109136e-03 7.50929992960e-03 6.26272277308e-03 5.80722887845e-03 6.26272277308e-03 7.50929992960e-03 - 9.93162109136e-03 1.36767899324e-02 1.89923383576e-02 2.62271093934e-02 3.50745850457e-02 4.45182094928e-02 - 5.47233350913e-02 5.72776501634e-02 5.83445779573e-02 5.83445779573e-02 5.72776501634e-02 5.47233350913e-02 - 4.98797561412e-02 4.26479936352e-02 3.41171215984e-02 2.57731064184e-02 1.89923383576e-02 1.40397053098e-02 - 1.05185103266e-02 8.37430420737e-03 7.46570244089e-03 7.46570244089e-03 8.37430420737e-03 1.05185103266e-02 - 1.40397053098e-02 1.89923383576e-02 2.57731064184e-02 3.41171215984e-02 4.26479936352e-02 4.98797561412e-02 - 4.63173396727e-02 4.39674058449e-02 4.31235747301e-02 4.39674058449e-02 4.63173396727e-02 4.84462315997e-02 - 4.71838393161e-02 4.18138819746e-02 3.41171215984e-02 2.62271093934e-02 1.97359843534e-02 1.49765792382e-02 - 1.17068870674e-02 9.90805395224e-03 9.44509268307e-03 9.90805395224e-03 1.17068870674e-02 1.49765792382e-02 - 1.97359843534e-02 2.62271093934e-02 3.41171215984e-02 4.18138819746e-02 4.71838393161e-02 4.84462315997e-02 - 3.05125166438e-02 2.65191968383e-02 2.65191968383e-02 3.05125166438e-02 3.83365544328e-02 4.57130036656e-02 - 4.71838393161e-02 4.26479936352e-02 3.50745850457e-02 2.72534367230e-02 2.09907831965e-02 1.65123527490e-02 - 1.35902204650e-02 1.22829519146e-02 1.22829519146e-02 1.35902204650e-02 1.65123527490e-02 2.09907831965e-02 - 2.72534367230e-02 3.50745850457e-02 4.26479936352e-02 4.71838393161e-02 4.57130036656e-02 3.83365544328e-02 - 1.60029872024e-02 1.31201699532e-02 1.60029872024e-02 2.51003138097e-02 3.83365544328e-02 4.84462315997e-02 - 4.98797561412e-02 4.45182094928e-02 3.64761085105e-02 2.87966129199e-02 2.29242485201e-02 1.88133477146e-02 - 1.64071461494e-02 1.56716433552e-02 1.64071461494e-02 1.88133477146e-02 2.29242485201e-02 2.87966129199e-02 - 3.64761085105e-02 4.45182094928e-02 4.98797561412e-02 4.84462315997e-02 3.83365544328e-02 2.51003138097e-02 diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/hrs1_nao.csr b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/hrs1_nao.csr new file mode 100644 index 0000000000..28bbaeba43 --- /dev/null +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/hrs1_nao.csr @@ -0,0 +1,146 @@ + --- Ionic Step 1 --- + # print H matrix in real space H(R) + 1 # number of spin directions + 1 # spin index + 6 # number of localized basis + 11 # number of Bravais lattice vector R + + user_defined_lattice + 5.29177 + 1 0 0 + 0 1 0 + 0 0 1 + H O + 2 1 + Direct + 0.239999999999782 0.760000000000218 0.5 + 0.760000000000218 0.239999999999782 0.5 + 0.5 0.5 0.5 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + -1 -1 0 0 + # CSR values + + # CSR column indices + + # CSR row pointers + 0 0 0 0 0 0 0 + -1 0 0 19 + # CSR values + -4.65463621e-04 -1.07329516e-02 -2.39349058e-03 4.79445674e-03 1.64006184e-03 -4.65463621e-04 + -2.39349058e-03 -3.28106527e-05 1.11096944e-04 -1.70415964e-08 -2.43373348e-05 -4.79445674e-03 + -1.11096944e-04 3.70915669e-04 -6.30977716e-08 -1.64006184e-03 1.70415964e-08 -6.30977716e-08 + -2.48280310e-05 + # CSR column indices + 0 1 2 4 5 1 1 2 4 5 3 1 2 4 5 1 + 2 4 5 + # CSR row pointers + 0 5 6 10 11 15 19 + + -1 1 0 7 + # CSR values + -1.43860768e-02 -6.81869758e-05 1.84977018e-04 -1.84977018e-04 -6.81869758e-05 -1.84977018e-04 + 1.84977018e-04 + # CSR column indices + 1 2 4 5 1 1 1 + # CSR row pointers + 0 4 4 5 5 6 7 + + 0 -1 0 19 + # CSR values + -4.65463621e-04 -1.07329516e-02 -4.65463621e-04 -2.39349058e-03 1.64006184e-03 4.79445674e-03 + -2.39349058e-03 -3.28106527e-05 -1.70415964e-08 1.11096944e-04 -2.43373348e-05 -1.64006184e-03 + 1.70415964e-08 -2.48280310e-05 -6.30977716e-08 -4.79445674e-03 -1.11096944e-04 -6.30977716e-08 + 3.70915669e-04 + # CSR column indices + 0 0 1 2 4 5 0 2 4 5 3 0 2 4 5 0 + 2 4 5 + # CSR row pointers + 0 1 6 10 11 15 19 + + 0 0 -1 26 + # CSR values + -4.29636657e-04 -4.90063434e-05 -1.68219858e-04 -4.37651524e-05 4.37651524e-05 -4.29636657e-04 + -4.90063434e-05 -1.68219858e-04 4.37651524e-05 -4.37651524e-05 -4.90063434e-05 -4.90063434e-05 + -3.08149920e-05 -1.03638110e-04 1.68219858e-04 1.68219858e-04 1.03638110e-04 3.42866004e-04 + -4.37651524e-05 4.37651524e-05 -2.33005972e-05 4.05347829e-08 4.37651524e-05 -4.37651524e-05 + 4.05347829e-08 -2.33005972e-05 + # CSR column indices + 0 2 3 4 5 1 2 3 4 5 0 1 2 3 0 1 + 2 3 0 1 4 5 0 1 4 5 + # CSR row pointers + 0 5 10 14 18 22 26 + + 0 0 0 22 + # CSR values + -3.93313333e-01 -1.40393381e-02 -2.20497327e-01 -1.30005326e-01 1.30005326e-01 -1.40393381e-02 + -3.93313333e-01 -2.20497327e-01 1.30005326e-01 -1.30005326e-01 -2.20497327e-01 -2.20497327e-01 + -1.44851453e+00 -3.45178004e-01 -1.30005326e-01 1.30005326e-01 -3.80770670e-01 3.56166602e-02 + 1.30005326e-01 -1.30005326e-01 3.56166602e-02 -3.80770670e-01 + # CSR column indices + 0 1 2 4 5 0 1 2 4 5 0 1 2 3 0 1 + 4 5 0 1 4 5 + # CSR row pointers + 0 5 10 13 14 18 22 + + 0 0 1 26 + # CSR values + -4.29636657e-04 -4.90063434e-05 1.68219858e-04 -4.37651524e-05 4.37651524e-05 -4.29636657e-04 + -4.90063434e-05 1.68219858e-04 4.37651524e-05 -4.37651524e-05 -4.90063434e-05 -4.90063434e-05 + -3.08149920e-05 1.03638110e-04 -1.68219858e-04 -1.68219858e-04 -1.03638110e-04 3.42866004e-04 + -4.37651524e-05 4.37651524e-05 -2.33005972e-05 4.05347829e-08 4.37651524e-05 -4.37651524e-05 + 4.05347829e-08 -2.33005972e-05 + # CSR column indices + 0 2 3 4 5 1 2 3 4 5 0 1 2 3 0 1 + 2 3 0 1 4 5 0 1 4 5 + # CSR row pointers + 0 5 10 14 18 22 26 + + 0 1 0 19 + # CSR values + -4.65463621e-04 -1.07329516e-02 -2.39349058e-03 -1.64006184e-03 -4.79445674e-03 -4.65463621e-04 + -2.39349058e-03 -3.28106527e-05 1.70415964e-08 -1.11096944e-04 -2.43373348e-05 1.64006184e-03 + -1.70415964e-08 -2.48280310e-05 -6.30977716e-08 4.79445674e-03 1.11096944e-04 -6.30977716e-08 + 3.70915669e-04 + # CSR column indices + 0 1 2 4 5 1 1 2 4 5 3 1 2 4 5 1 + 2 4 5 + # CSR row pointers + 0 5 6 10 11 15 19 + + 1 -1 0 7 + # CSR values + -1.43860768e-02 -6.81869758e-05 -1.84977018e-04 1.84977018e-04 -6.81869758e-05 1.84977018e-04 + -1.84977018e-04 + # CSR column indices + 0 2 4 5 0 0 0 + # CSR row pointers + 0 0 4 5 5 6 7 + + 1 0 0 19 + # CSR values + -4.65463621e-04 -1.07329516e-02 -4.65463621e-04 -2.39349058e-03 -4.79445674e-03 -1.64006184e-03 + -2.39349058e-03 -3.28106527e-05 -1.11096944e-04 1.70415964e-08 -2.43373348e-05 4.79445674e-03 + 1.11096944e-04 3.70915669e-04 -6.30977716e-08 1.64006184e-03 -1.70415964e-08 -6.30977716e-08 + -2.48280310e-05 + # CSR column indices + 0 0 1 2 4 5 0 2 4 5 3 0 2 4 5 0 + 2 4 5 + # CSR row pointers + 0 1 6 10 11 15 19 + + 1 1 0 0 + # CSR values + + # CSR column indices + + # CSR row pointers + 0 0 0 0 0 0 0 diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/hrs1_nao.csr.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/hrs1_nao.csr.ref new file mode 100644 index 0000000000..8e9584bfd1 --- /dev/null +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/hrs1_nao.csr.ref @@ -0,0 +1,146 @@ + --- Ionic Step 1 --- + # print H matrix in real space H(R) + 1 # number of spin directions + 1 # spin index + 6 # number of localized basis + 11 # number of Bravais lattice vector R + + user_defined_lattice + 5.29177 + 1 0 0 + 0 1 0 + 0 0 1 + H O + 2 1 + Direct + 0.239999999999782 0.760000000000218 0.5 + 0.760000000000218 0.239999999999782 0.5 + 0.5 0.5 0.5 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + -1 -1 0 0 + # CSR values + + # CSR column indices + + # CSR row pointers + 0 0 0 0 0 0 0 + -1 0 0 19 + # CSR values + -4.65463624e-04 -1.07329516e-02 -2.39349059e-03 4.79445675e-03 1.64006185e-03 -4.65463624e-04 + -2.39349059e-03 -3.28106526e-05 1.11096944e-04 -1.70415956e-08 -2.43373348e-05 -4.79445675e-03 + -1.11096944e-04 3.70915668e-04 -6.30977696e-08 -1.64006185e-03 1.70415956e-08 -6.30977696e-08 + -2.48280309e-05 + # CSR column indices + 0 1 2 4 5 1 1 2 4 5 3 1 2 4 5 1 + 2 4 5 + # CSR row pointers + 0 5 6 10 11 15 19 + + -1 1 0 7 + # CSR values + -1.43860767e-02 -6.81869755e-05 1.84977017e-04 -1.84977017e-04 -6.81869755e-05 -1.84977017e-04 + 1.84977017e-04 + # CSR column indices + 1 2 4 5 1 1 1 + # CSR row pointers + 0 4 4 5 5 6 7 + + 0 -1 0 19 + # CSR values + -4.65463624e-04 -1.07329516e-02 -4.65463624e-04 -2.39349059e-03 1.64006185e-03 4.79445675e-03 + -2.39349059e-03 -3.28106526e-05 -1.70415956e-08 1.11096944e-04 -2.43373348e-05 -1.64006185e-03 + 1.70415956e-08 -2.48280309e-05 -6.30977696e-08 -4.79445675e-03 -1.11096944e-04 -6.30977696e-08 + 3.70915668e-04 + # CSR column indices + 0 0 1 2 4 5 0 2 4 5 3 0 2 4 5 0 + 2 4 5 + # CSR row pointers + 0 1 6 10 11 15 19 + + 0 0 -1 26 + # CSR values + -4.29636647e-04 -4.90063436e-05 -1.68219858e-04 -4.37651525e-05 4.37651525e-05 -4.29636647e-04 + -4.90063436e-05 -1.68219858e-04 4.37651525e-05 -4.37651525e-05 -4.90063436e-05 -4.90063436e-05 + -3.08149925e-05 -1.03638112e-04 1.68219858e-04 1.68219858e-04 1.03638112e-04 3.42866011e-04 + -4.37651525e-05 4.37651525e-05 -2.33005975e-05 4.05346704e-08 4.37651525e-05 -4.37651525e-05 + 4.05346704e-08 -2.33005975e-05 + # CSR column indices + 0 2 3 4 5 1 2 3 4 5 0 1 2 3 0 1 + 2 3 0 1 4 5 0 1 4 5 + # CSR row pointers + 0 5 10 14 18 22 26 + + 0 0 0 22 + # CSR values + -3.93313318e-01 -1.40393383e-02 -2.20497330e-01 -1.30005327e-01 1.30005327e-01 -1.40393383e-02 + -3.93313318e-01 -2.20497330e-01 1.30005327e-01 -1.30005327e-01 -2.20497330e-01 -2.20497330e-01 + -1.44851459e+00 -3.45178056e-01 -1.30005327e-01 1.30005327e-01 -3.80770726e-01 3.56166561e-02 + 1.30005327e-01 -1.30005327e-01 3.56166561e-02 -3.80770726e-01 + # CSR column indices + 0 1 2 4 5 0 1 2 4 5 0 1 2 3 0 1 + 4 5 0 1 4 5 + # CSR row pointers + 0 5 10 13 14 18 22 + + 0 0 1 26 + # CSR values + -4.29636647e-04 -4.90063436e-05 1.68219858e-04 -4.37651525e-05 4.37651525e-05 -4.29636647e-04 + -4.90063436e-05 1.68219858e-04 4.37651525e-05 -4.37651525e-05 -4.90063436e-05 -4.90063436e-05 + -3.08149925e-05 1.03638112e-04 -1.68219858e-04 -1.68219858e-04 -1.03638112e-04 3.42866011e-04 + -4.37651525e-05 4.37651525e-05 -2.33005975e-05 4.05346704e-08 4.37651525e-05 -4.37651525e-05 + 4.05346704e-08 -2.33005975e-05 + # CSR column indices + 0 2 3 4 5 1 2 3 4 5 0 1 2 3 0 1 + 2 3 0 1 4 5 0 1 4 5 + # CSR row pointers + 0 5 10 14 18 22 26 + + 0 1 0 19 + # CSR values + -4.65463624e-04 -1.07329516e-02 -2.39349059e-03 -1.64006185e-03 -4.79445675e-03 -4.65463624e-04 + -2.39349059e-03 -3.28106526e-05 1.70415956e-08 -1.11096944e-04 -2.43373348e-05 1.64006185e-03 + -1.70415956e-08 -2.48280309e-05 -6.30977696e-08 4.79445675e-03 1.11096944e-04 -6.30977696e-08 + 3.70915668e-04 + # CSR column indices + 0 1 2 4 5 1 1 2 4 5 3 1 2 4 5 1 + 2 4 5 + # CSR row pointers + 0 5 6 10 11 15 19 + + 1 -1 0 7 + # CSR values + -1.43860767e-02 -6.81869755e-05 -1.84977017e-04 1.84977017e-04 -6.81869755e-05 1.84977017e-04 + -1.84977017e-04 + # CSR column indices + 0 2 4 5 0 0 0 + # CSR row pointers + 0 0 4 5 5 6 7 + + 1 0 0 19 + # CSR values + -4.65463624e-04 -1.07329516e-02 -4.65463624e-04 -2.39349059e-03 -4.79445675e-03 -1.64006185e-03 + -2.39349059e-03 -3.28106526e-05 -1.11096944e-04 1.70415956e-08 -2.43373348e-05 4.79445675e-03 + 1.11096944e-04 3.70915668e-04 -6.30977696e-08 1.64006185e-03 -1.70415956e-08 -6.30977696e-08 + -2.48280309e-05 + # CSR column indices + 0 0 1 2 4 5 0 2 4 5 3 0 2 4 5 0 + 2 4 5 + # CSR row pointers + 0 1 6 10 11 15 19 + + 1 1 0 0 + # CSR values + + # CSR column indices + + # CSR row pointers + 0 0 0 0 0 0 0 diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref index 00b9cf0799..066f0429ed 100644 --- a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref @@ -1,6 +1,7 @@ -etotref -205.4532897097782 -etotperatomref -102.7266448549 +etotref -455.5007078229423 +etotperatomref -151.8335692743 +CompareHR_pass 0 CompareSR_pass 0 ComparerR_pass 0 ComparerTR_pass 0 -totaltimeref 2.21 +totaltimeref 1.40 diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/rr.csr.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/rr.csr.ref index 5dfa60714d..fdcbb21d7f 100644 --- a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/rr.csr.ref +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/rr.csr.ref @@ -1,1548 +1,120 @@ STEP: 0 -Matrix Dimension of r(R): 26 -Matrix number of r(R): 177 --3 -1 1 -0 -0 -0 --3 -1 2 -0 -0 -0 --3 0 0 -0 -0 -0 --3 0 1 -0 -0 -0 --3 0 2 -0 -0 -0 --3 1 -1 -0 -0 -0 --3 1 0 -0 -0 -0 --3 1 1 -0 -0 -0 --3 1 2 -0 -0 -0 --3 2 -1 -0 -0 -0 --3 2 0 -0 -0 -0 --3 2 1 -0 -0 -0 --2 -2 1 -0 -0 -0 --2 -2 2 -0 -0 -0 --2 -1 0 -169 - -1.60794716e-06 -1.70583355e-05 -8.61255180e-06 9.74528347e-07 5.16753108e-06 2.85486682e-05 -3.29444758e-06 -1.71292009e-05 -4.06169720e-06 9.55784314e-07 5.16158770e-06 1.52937237e-06 -5.73470589e-07 -1.70289245e-05 -1.80354406e-04 -9.14629627e-05 1.05042552e-05 5.48777776e-05 3.02465504e-04 -3.53762843e-05 -1.81479302e-04 -4.32480167e-05 1.03521679e-05 5.49844256e-05 1.62577083e-05 -6.21130072e-06 8.42326070e-06 8.96534955e-05 4.46526788e-05 -5.04466829e-06 -2.72773407e-05 -1.48722018e-04 1.71659271e-05 9.08055201e-05 2.06575859e-05 -4.87735431e-06 -2.69600416e-05 -8.15640063e-06 2.99104120e-06 -2.43263422e-06 -2.57190371e-05 -1.31402255e-05 1.00893365e-06 7.88413529e-06 4.33491342e-05 -3.42879502e-06 -2.60094805e-05 -6.27604493e-06 9.81656846e-07 7.94698537e-06 2.39364429e-06 -5.88994107e-07 -5.05395642e-06 -5.37920973e-05 -2.72773407e-05 3.02680097e-06 1.55568487e-05 9.08055201e-05 -1.02995563e-05 -5.18627962e-05 -1.32609259e-05 2.99104120e-06 1.56424767e-05 4.39363890e-06 -1.68691036e-06 -2.78704996e-05 -2.95933006e-04 -1.48351079e-04 1.71128133e-05 9.05803225e-05 4.92429573e-04 -5.79114193e-05 -3.00529556e-04 -6.89238782e-05 1.66683716e-05 8.99397180e-05 2.71157219e-05 -1.02124474e-05 7.98938604e-06 8.43034182e-05 4.32960204e-05 -3.42695305e-06 -2.59776122e-05 -1.42441618e-04 1.15822839e-05 8.54649707e-05 2.07445424e-05 -3.35991542e-06 -2.62786967e-05 -7.89999152e-06 2.01594925e-06 1.67222998e-05 1.77559803e-04 9.05803225e-05 -1.02676880e-05 -5.17320680e-05 -3.00529556e-04 3.47468516e-05 1.71864714e-04 4.41600675e-05 -1.02124474e-05 -5.22359427e-05 -1.46495381e-05 5.77509438e-06 -3.70596237e-06 -3.96138493e-05 -1.92148516e-05 2.27070591e-06 1.23793259e-05 6.44234755e-05 -7.78009929e-06 -4.14138567e-05 -8.44270054e-06 2.13848231e-06 1.19810075e-05 3.82242524e-06 -1.39613944e-06 2.40771510e-06 2.55281121e-05 1.28835124e-05 -9.84614567e-07 -7.86371660e-06 -4.26793517e-05 3.36842965e-06 2.60388366e-05 6.04495968e-06 -9.43371175e-07 -7.85145226e-06 -2.40925952e-06 5.79076593e-07 4.92889867e-06 5.26563014e-05 2.63225572e-05 -2.90777246e-06 -1.52698146e-05 -8.81034506e-05 9.97258727e-06 5.11624920e-05 1.25692811e-05 -2.83009735e-06 -1.51854104e-05 -4.35412670e-06 1.62843763e-06 1.16142320e-06 1.24464781e-05 6.31660931e-06 -8.31354061e-07 -3.29897830e-06 -2.12193229e-05 2.83810084e-06 1.11382390e-05 3.19493334e-06 -8.33133654e-07 -3.33520685e-06 -8.33668127e-07 4.34610715e-07 -1.44462906e-06 -1.53168672e-05 -7.86371660e-06 5.90768740e-07 4.49554804e-06 2.60388366e-05 -2.02105779e-06 -1.49045927e-05 -3.86688876e-06 5.79076593e-07 4.56312329e-06 1.30704190e-06 -3.25689476e-07 - 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 - 0 13 26 39 52 65 78 91 104 117 130 143 156 169 169 169 169 169 169 169 169 169 169 169 169 169 169 -169 - -4.82384148e-06 -5.11750065e-05 -2.58376554e-05 5.16753108e-06 1.47546112e-05 8.56460045e-05 -1.71292009e-05 -4.89723166e-05 -1.21850916e-05 5.16158770e-06 1.47200182e-05 3.67042321e-06 -2.94400364e-06 -5.10867734e-05 -5.41063217e-04 -2.74388888e-04 5.48777776e-05 1.56844995e-04 9.07396512e-04 -1.81479302e-04 -5.19321090e-04 -1.29744050e-04 5.49844256e-05 1.56977303e-04 3.92019561e-05 -3.13954606e-05 2.52697821e-05 2.68960486e-04 1.33958036e-04 -2.72773407e-05 -7.77842435e-05 -4.46166053e-04 9.08055201e-05 2.59313981e-04 6.19727577e-05 -2.69600416e-05 -7.67707986e-05 -1.94671871e-05 1.56424767e-05 -5.05395642e-06 -5.37920973e-05 -2.72773407e-05 3.02680097e-06 1.55568487e-05 9.08055201e-05 -1.02995563e-05 -5.18627962e-05 -1.32609259e-05 2.99104120e-06 1.56424767e-05 4.39363890e-06 -1.68691036e-06 -1.59098513e-05 -1.69164630e-04 -8.58798007e-05 1.71759601e-05 4.66705461e-05 2.85497188e-04 -5.70994376e-05 -1.55575217e-04 -4.16385141e-05 1.72944581e-05 4.68813595e-05 1.08933771e-05 -9.37627190e-06 -8.36114988e-05 -8.87799017e-04 -4.45053236e-04 9.05803225e-05 2.58660340e-04 1.47728872e-03 -3.00529556e-04 -8.59323568e-04 -2.06771635e-04 8.99397180e-05 2.56507620e-04 6.51482152e-05 -5.22359427e-05 1.67222998e-05 1.77559803e-04 9.05803225e-05 -1.02676880e-05 -5.17320680e-05 -3.00529556e-04 3.47468516e-05 1.71864714e-04 4.41600675e-05 -1.02124474e-05 -5.22359427e-05 -1.46495381e-05 5.77509438e-06 5.25821854e-05 5.57796227e-04 2.84843547e-04 -5.69687094e-05 -1.55209375e-04 -9.43853767e-04 1.88770753e-04 5.15594141e-04 1.38504722e-04 -5.75913592e-05 -1.56575127e-04 -3.65413080e-05 3.13150254e-05 -1.11178871e-05 -1.18841548e-04 -5.76445547e-05 1.23793259e-05 3.52822416e-05 1.93270427e-04 -4.14138567e-05 -1.18217051e-04 -2.53281016e-05 1.19810075e-05 3.40878355e-05 9.11418852e-06 -7.32586789e-06 4.92889867e-06 5.26563014e-05 2.63225572e-05 -2.90777246e-06 -1.52698146e-05 -8.81034506e-05 9.97258727e-06 5.11624920e-05 1.25692811e-05 -2.83009735e-06 -1.51854104e-05 -4.35412670e-06 1.62843763e-06 1.55514449e-05 1.65944916e-04 8.30769984e-05 -1.69217960e-05 -4.58555150e-05 -2.77621887e-04 5.65179084e-05 1.53620178e-04 3.95630426e-05 -1.68591953e-05 -4.55562472e-05 -1.07459493e-05 9.28732999e-06 4.40196826e-06 4.69106481e-05 2.39518433e-05 -5.28135596e-06 -1.21844749e-05 -7.98569198e-05 1.75647387e-05 4.08220236e-05 1.19379020e-05 -5.37304655e-06 -1.23220751e-05 -2.50100955e-06 2.75788262e-06 -3.11028898e-06 -3.31889832e-05 -1.69217960e-05 1.85237783e-06 9.17110299e-06 5.65179084e-05 -6.33592638e-06 -3.07240355e-05 -8.46319694e-06 1.84600370e-06 9.28732999e-06 2.46707222e-06 -9.77063263e-07 - 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 - 0 13 26 39 52 65 78 91 104 117 130 143 156 169 169 169 169 169 169 169 169 169 169 169 169 169 169 -169 - -8.03973579e-06 -8.52916775e-05 -4.23147770e-05 8.61255180e-06 2.58376554e-05 1.40328055e-04 -2.85486682e-05 -8.56460045e-05 -1.89839090e-05 8.44969718e-06 2.53490916e-05 6.88211693e-06 -5.16158770e-06 -8.51446224e-05 -9.01772028e-04 -4.49526476e-04 9.14629627e-05 2.74388888e-04 1.48721070e-03 -3.02465504e-04 -9.07396512e-04 -2.02425291e-04 9.00455145e-05 2.70136544e-04 7.33125675e-05 -5.49844256e-05 4.28642856e-05 4.56055815e-04 2.23263394e-04 -4.62717902e-05 -1.38815371e-04 -7.43588136e-04 1.53958659e-04 4.61875977e-04 9.80261040e-05 -4.49180458e-05 -1.34754137e-04 -3.72683073e-05 2.79512305e-05 -8.42326070e-06 -8.96534955e-05 -4.46526788e-05 5.04466829e-06 2.72773407e-05 1.48722018e-04 -1.71659271e-05 -9.08055201e-05 -2.06575859e-05 4.87735431e-06 2.69600416e-05 8.15640063e-06 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of S(R): 26 -Matrix number of S(R): 177 --3 -1 1 0 --3 -1 2 0 --3 0 0 0 --3 0 1 0 --3 0 2 0 --3 1 -1 0 --3 1 0 0 --3 1 1 0 --3 1 2 0 --3 2 -1 0 --3 2 0 0 --3 2 1 0 --2 -2 1 0 --2 -2 2 0 --2 -1 0 169 - 1.26117398e-06 1.33679398e-05 6.68093428e-06 -1.33618686e-06 -4.00856057e-06 -2.21258418e-05 4.42516836e-06 1.32755051e-05 3.04625846e-06 -1.31906861e-06 -3.95720582e-06 -1.05525488e-06 7.91441164e-07 1.33679398e-05 1.41458274e-04 7.10282899e-05 -1.42056580e-05 -4.26169739e-05 -2.34672831e-04 4.69345661e-05 1.40803698e-04 3.24960190e-05 -1.40711890e-05 -4.22135669e-05 -1.12569512e-05 8.44271339e-06 -6.68093428e-06 -7.10282899e-05 -3.50230610e-05 7.13160333e-06 2.13948100e-05 1.16503354e-04 -2.37113938e-05 -7.11341813e-05 -1.56369075e-05 6.96533351e-06 2.08960005e-05 5.67592226e-06 -4.25694169e-06 1.33618686e-06 1.42056580e-05 7.13160333e-06 -7.91365000e-07 -4.27896200e-06 -2.37113938e-05 2.68866425e-06 1.42268363e-05 3.35180212e-06 -7.71134021e-07 -4.25694169e-06 -1.26475376e-06 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10 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 3 4 6 7 9 10 11 0 1 2 3 4 5 6 7 8 9 10 12 - 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12 24 36 49 62 74 87 100 112 125 138 145 157 -2 1 0 169 - 1.26117398e-06 1.33679398e-05 -6.68093428e-06 1.33618686e-06 4.00856057e-06 2.21258418e-05 -4.42516836e-06 -1.32755051e-05 3.04625846e-06 -1.31906861e-06 -3.95720582e-06 -1.05525488e-06 7.91441164e-07 1.33679398e-05 1.41458274e-04 -7.10282899e-05 1.42056580e-05 4.26169739e-05 2.34672831e-04 -4.69345661e-05 -1.40803698e-04 3.24960190e-05 -1.40711890e-05 -4.22135669e-05 -1.12569512e-05 8.44271339e-06 6.68093428e-06 7.10282899e-05 -3.50230610e-05 7.13160333e-06 2.13948100e-05 1.16503354e-04 -2.37113938e-05 -7.11341813e-05 1.56369075e-05 -6.96533351e-06 -2.08960005e-05 -5.67592226e-06 4.25694169e-06 -1.33618686e-06 -1.42056580e-05 7.13160333e-06 -7.91365000e-07 -4.27896200e-06 -2.37113938e-05 2.68866425e-06 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-1.11865457e-05 -3.35596371e-05 6.62206635e-06 -3.20934171e-06 -9.62802513e-06 -2.75203269e-06 2.06402452e-06 -1.31906861e-06 -1.40711890e-05 6.96533351e-06 -7.71134021e-07 -4.25694169e-06 -2.32744941e-05 2.63871153e-06 1.42167199e-05 -3.20934171e-06 7.39948805e-07 4.18903631e-06 1.27158164e-06 -4.54207908e-07 -3.95720582e-06 -4.22135669e-05 2.08960005e-05 -4.25694169e-06 -1.21229785e-05 -6.98234823e-05 1.42167199e-05 4.05499645e-05 -9.62802513e-06 4.18903631e-06 1.19107123e-05 3.01557961e-06 -2.42817748e-06 -1.05525488e-06 -1.12569512e-05 5.67592226e-06 -1.26475376e-06 -3.01684543e-06 -1.89556265e-05 4.21116432e-06 1.01132588e-05 -2.75203269e-06 1.27158164e-06 3.01557961e-06 6.53895969e-07 -6.83032454e-07 7.91441164e-07 8.44271339e-06 -4.25694169e-06 4.62680413e-07 2.42459571e-06 1.42167199e-05 -1.58322692e-06 -8.10999291e-06 2.06402452e-06 -4.54207908e-07 -2.42817748e-06 -6.83032454e-07 2.55460371e-07 - 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 - 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 26 39 52 65 78 91 104 117 130 143 156 169 -2 2 -2 0 -2 2 -1 0 -3 -2 -1 0 -3 -2 0 0 -3 -2 1 0 -3 -1 -2 0 -3 -1 -1 0 -3 -1 0 0 -3 -1 1 0 -3 0 -2 0 -3 0 -1 0 -3 0 0 0 -3 1 -2 0 -3 1 -1 0 + --- Ionic Step 1 --- + # print S matrix in real space S(R) + 1 # number of spin directions + 1 # spin index + 6 # number of localized basis + 9 # number of Bravais lattice vector R + + user_defined_lattice + 5.29177 + 1 0 0 + 0 1 0 + 0 0 1 + H O + 2 1 + Direct + 0.239999999999782 0.760000000000218 0.5 + 0.760000000000218 0.239999999999782 0.5 + 0.5 0.5 0.5 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + -1 0 0 15 + # CSR values + 2.09058702e-04 9.86472486e-03 1.31620463e-03 -3.67158544e-03 -1.29001651e-03 2.09058702e-04 + 1.31620463e-03 9.83370256e-06 -3.71634094e-05 6.19592663e-06 3.67158544e-03 3.71634094e-05 + -1.40954725e-04 1.29001651e-03 6.19592663e-06 + # CSR column indices + 0 1 2 4 5 1 1 2 4 3 1 2 4 1 5 + # CSR row pointers + 0 5 6 9 10 13 15 + + -1 1 0 7 + # CSR values + 1.35380226e-02 1.77995355e-05 -4.81338880e-05 4.81338880e-05 1.77995355e-05 4.81338880e-05 + -4.81338880e-05 + # CSR column indices + 1 2 4 5 1 1 1 + # CSR row pointers + 0 4 4 5 5 6 7 + + 0 -1 0 15 + # CSR values + 2.09058702e-04 9.86472486e-03 2.09058702e-04 1.31620463e-03 -1.29001651e-03 -3.67158544e-03 + 1.31620463e-03 9.83370256e-06 -3.71634094e-05 6.19592663e-06 1.29001651e-03 6.19592663e-06 + 3.67158544e-03 3.71634094e-05 -1.40954725e-04 + # CSR column indices + 0 0 1 2 4 5 0 2 5 3 0 4 0 2 5 + # CSR row pointers + 0 1 6 9 10 12 15 + + 0 0 -1 24 + # CSR values + 2.09058702e-04 1.14146985e-05 4.11312327e-05 1.06941205e-05 -1.06941205e-05 2.09058702e-04 + 1.14146985e-05 4.11312327e-05 -1.06941205e-05 1.06941205e-05 1.14146985e-05 1.14146985e-05 + 9.83370256e-06 3.71634094e-05 -4.11312327e-05 -4.11312327e-05 -3.71634094e-05 -1.40954725e-04 + 1.06941205e-05 -1.06941205e-05 6.19592663e-06 -1.06941205e-05 1.06941205e-05 6.19592663e-06 + # CSR column indices + 0 2 3 4 5 1 2 3 4 5 0 1 2 3 0 1 + 2 3 0 1 4 0 1 5 + # CSR row pointers + 0 5 10 14 18 21 24 + + 0 0 0 20 + # CSR values + 1.00000000e+00 7.22146062e-03 1.27290892e-01 1.15686186e-01 -1.15686186e-01 7.22146062e-03 + 1.00000000e+00 1.27290892e-01 -1.15686186e-01 1.15686186e-01 1.27290892e-01 1.27290892e-01 + 1.00000000e+00 1.00000000e+00 1.15686186e-01 -1.15686186e-01 1.00000000e+00 -1.15686186e-01 + 1.15686186e-01 1.00000000e+00 + # CSR column indices + 0 1 2 4 5 0 1 2 4 5 0 1 2 3 0 1 + 4 0 1 5 + # CSR row pointers + 0 5 10 13 14 17 20 + + 0 0 1 24 + # CSR values + 2.09058702e-04 1.14146985e-05 -4.11312327e-05 1.06941205e-05 -1.06941205e-05 2.09058702e-04 + 1.14146985e-05 -4.11312327e-05 -1.06941205e-05 1.06941205e-05 1.14146985e-05 1.14146985e-05 + 9.83370256e-06 -3.71634094e-05 4.11312327e-05 4.11312327e-05 3.71634094e-05 -1.40954725e-04 + 1.06941205e-05 -1.06941205e-05 6.19592663e-06 -1.06941205e-05 1.06941205e-05 6.19592663e-06 + # CSR column indices + 0 2 3 4 5 1 2 3 4 5 0 1 2 3 0 1 + 2 3 0 1 4 0 1 5 + # CSR row pointers + 0 5 10 14 18 21 24 + + 0 1 0 15 + # CSR values + 2.09058702e-04 9.86472486e-03 1.31620463e-03 1.29001651e-03 3.67158544e-03 2.09058702e-04 + 1.31620463e-03 9.83370256e-06 3.71634094e-05 6.19592663e-06 -1.29001651e-03 6.19592663e-06 + -3.67158544e-03 -3.71634094e-05 -1.40954725e-04 + # CSR column indices + 0 1 2 4 5 1 1 2 5 3 1 4 1 2 5 + # CSR row pointers + 0 5 6 9 10 12 15 + + 1 -1 0 7 + # CSR values + 1.35380226e-02 1.77995355e-05 4.81338880e-05 -4.81338880e-05 1.77995355e-05 -4.81338880e-05 + 4.81338880e-05 + # CSR column indices + 0 2 4 5 0 0 0 + # CSR row pointers + 0 0 4 5 5 6 7 + + 1 0 0 15 + # CSR values + 2.09058702e-04 9.86472486e-03 2.09058702e-04 1.31620463e-03 3.67158544e-03 1.29001651e-03 + 1.31620463e-03 9.83370256e-06 3.71634094e-05 6.19592663e-06 -3.67158544e-03 -3.71634094e-05 + -1.40954725e-04 -1.29001651e-03 6.19592663e-06 + # CSR column indices + 0 0 1 2 4 5 0 2 4 3 0 2 4 0 5 + # CSR row pointers + 0 1 6 9 10 13 15 + diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/trs1_nao.csr.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/trs1_nao.csr.ref index 2f757a1c2b..00e95fe978 100644 --- a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/trs1_nao.csr.ref +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/trs1_nao.csr.ref @@ -1,375 +1,39 @@ STEP: 0 -Matrix Dimension of T(R): 26 -Matrix number of T(R): 93 --2 -1 0 169 - -1.18888112e-05 -1.37734019e-04 -5.27357442e-05 1.05471488e-05 3.16414465e-05 1.98607577e-04 -3.97215153e-05 -1.19164546e-04 -1.79184377e-05 7.75891111e-06 2.32767333e-05 6.20712889e-06 -4.65534666e-06 -1.37734019e-04 -1.58380374e-03 -6.21159003e-04 1.24231801e-04 3.72695402e-04 2.31293412e-03 -4.62586824e-04 -1.38776047e-03 -2.18965457e-04 9.48148241e-05 2.84444472e-04 7.58518593e-05 -5.68888944e-05 5.27357442e-05 6.21159003e-04 2.22059226e-04 -4.66590815e-05 -1.39977245e-04 -8.59736687e-04 1.79804647e-04 5.39413940e-04 6.48276652e-05 -3.11066383e-05 -9.33199150e-05 -2.65042098e-05 1.98781573e-05 -1.05471488e-05 -1.24231801e-04 -4.66590815e-05 -1.90436548e-06 2.79954489e-05 1.79804647e-04 3.32561751e-06 -1.07882788e-04 -1.64705524e-05 -3.49206702e-06 1.98781573e-05 7.32446585e-06 2.09524021e-06 -3.16414465e-05 -3.72695402e-04 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18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 - 0 13 26 39 52 65 78 91 104 117 130 143 156 169 169 169 169 169 169 169 169 169 169 169 169 169 169 --2 -1 1 157 - -9.63832875e-05 -7.70858306e-04 -3.87282067e-04 -7.74564134e-05 7.74564134e-05 1.18104786e-03 2.36209572e-04 -2.36209572e-04 -8.20496435e-06 -2.96071149e-06 2.96071149e-06 5.92142297e-07 -7.70858306e-04 -5.37027696e-03 -2.76528819e-03 -5.53057639e-04 5.53057639e-04 7.76855881e-03 1.55371176e-03 -1.55371176e-03 5.56849836e-04 2.00935877e-04 -2.00935877e-04 -4.01871753e-05 3.87282067e-04 2.76528819e-03 1.42506124e-03 3.09750166e-04 -3.09750166e-04 -4.05940554e-03 -8.91596009e-04 8.91596009e-04 -1.89208241e-04 -6.27331911e-05 6.27331911e-05 1.15236009e-05 7.74564134e-05 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19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 16 17 19 20 22 23 24 13 14 15 16 17 18 19 20 21 22 23 25 - 0 12 24 36 49 62 74 87 100 112 125 138 145 157 157 157 157 157 157 157 157 157 157 157 157 157 157 --2 -1 2 169 - -1.18888112e-05 -1.37734019e-04 -5.27357442e-05 -3.16414465e-05 -1.05471488e-05 1.98607577e-04 1.19164546e-04 3.97215153e-05 -1.79184377e-05 -2.32767333e-05 -7.75891111e-06 -6.20712889e-06 -4.65534666e-06 -1.37734019e-04 -1.58380374e-03 -6.21159003e-04 -3.72695402e-04 -1.24231801e-04 2.31293412e-03 1.38776047e-03 4.62586824e-04 -2.18965457e-04 -2.84444472e-04 -9.48148241e-05 -7.58518593e-05 -5.68888944e-05 5.27357442e-05 6.21159003e-04 2.22059226e-04 1.39977245e-04 4.66590815e-05 -8.59736687e-04 -5.39413940e-04 -1.79804647e-04 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1.6209352886278170e-04 -5.9821328363692508e-05 1.6209352886278170e-04 -1.6209352886278170e-04 + 0 2 4 5 0 0 0 + 0 0 4 5 5 6 7 +1 0 0 15 + -4.2261704810905864e-04 -8.1272083355548690e-03 -4.2261704810905864e-04 -2.0844943920888962e-03 -3.9488588113934121e-03 -1.3874368796803404e-03 -2.0844943920888962e-03 -3.0562313510081214e-05 -1.0266204640125164e-04 -2.3174958641661121e-05 3.9488588113934121e-03 1.0266204640125164e-04 3.3907517307715389e-04 1.3874368796803404e-03 -2.3174958641661162e-05 + 0 0 1 2 4 5 0 2 4 3 0 2 4 0 5 + 0 1 6 9 10 13 15 diff --git a/tests/03_NAO_multik/scf_out_hsr/STRU b/tests/03_NAO_multik/scf_out_hsr/STRU index 8bff6c3384..e518799e23 100644 --- a/tests/03_NAO_multik/scf_out_hsr/STRU +++ b/tests/03_NAO_multik/scf_out_hsr/STRU @@ -1,11 +1,11 @@ ATOMIC_SPECIES -Si 14 Si_ONCV_PBE-1.0.upf upf201 +Si 14 Si_dojo_nsoc.upf upf201 NUMERICAL_ORBITAL -Si_gga_8au_60Ry_2s2p1d.orb +Si_dojo_6au_sz.orb LATTICE_CONSTANT -10.2 // add lattice constant +15.3 // add lattice constant LATTICE_VECTORS 0.0 0.5 0.5 diff --git a/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref index c6447ca1e9..ff316f8910 100644 --- a/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref +++ b/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref @@ -1,711 +1,229 @@ -STEP: 0 -Matrix Dimension of H(R): 26 -Matrix number of H(R): 177 --3 -1 1 41 - 1.22221523e-10 -7.65800183e-10 -3.87251892e-10 1.80250540e-10 1.27119381e-09 1.81870272e-10 -5.45610817e-10 -1.66465255e-10 1.59050619e-10 3.87251892e-10 1.95353379e-10 -6.39020960e-10 2.90354925e-10 -1.12485150e-10 -1.80250540e-10 3.37455450e-10 -1.22221523e-10 -1.27119381e-09 -6.39020960e-10 -1.12485150e-10 3.37455450e-10 2.07962652e-09 3.40730555e-10 -1.02219167e-09 -2.59424698e-10 2.98395984e-10 1.38703951e-10 1.04027963e-10 -1.81870272e-10 3.40730555e-10 5.45610817e-10 2.90354925e-10 -1.02219167e-09 1.83173047e-10 -1.66465255e-10 2.59424698e-10 -1.83173047e-10 1.59050619e-10 -2.98395984e-10 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-6.39020960e-10 -3.37455450e-10 1.12485150e-10 2.07962652e-09 1.02219167e-09 -3.40730555e-10 2.59424698e-10 2.98395984e-10 1.38703951e-10 -1.04027963e-10 5.45610817e-10 -2.90354925e-10 1.02219167e-09 1.83173047e-10 -1.81870272e-10 -3.40730555e-10 -1.66465255e-10 -2.59424698e-10 -1.83173047e-10 -1.59050619e-10 -2.98395984e-10 -1.38703951e-10 1.04027963e-10 - 5 1 2 3 5 6 7 8 9 1 2 5 6 1 5 5 0 1 2 3 4 5 6 7 8 9 11 12 1 2 5 8 1 5 1 5 6 1 5 5 5 - 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 9 13 15 16 28 32 34 37 39 39 40 41 -3 1 -1 41 - -1.22221523e-10 -7.65800183e-10 3.87251892e-10 -1.80250540e-10 -1.27119381e-09 -1.81870272e-10 5.45610817e-10 -1.66465255e-10 1.59050619e-10 -3.87251892e-10 1.95353379e-10 -6.39020960e-10 2.90354925e-10 -1.12485150e-10 1.80250540e-10 3.37455450e-10 1.22221523e-10 1.27119381e-09 -6.39020960e-10 -1.12485150e-10 3.37455450e-10 2.07962652e-09 3.40730555e-10 -1.02219167e-09 2.59424698e-10 -2.98395984e-10 -1.38703951e-10 -1.04027963e-10 1.81870272e-10 3.40730555e-10 -5.45610817e-10 2.90354925e-10 -1.02219167e-09 -1.83173047e-10 -1.66465255e-10 -2.59424698e-10 1.83173047e-10 1.59050619e-10 2.98395984e-10 1.38703951e-10 1.04027963e-10 - 5 1 2 4 5 6 7 8 10 1 2 5 7 5 1 5 0 1 2 3 4 5 6 7 8 10 11 12 1 5 1 2 5 8 1 5 7 1 5 5 5 - 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 9 13 14 16 28 30 34 37 37 39 40 41 + --- Ionic Step 1 --- + # print H matrix in real space H(R) + 1 # number of spin directions + 1 # spin index + 8 # number of localized basis + 13 # number of Bravais lattice vector R + + user_defined_lattice + 8.09641 + 0 0.5 0.5 + 0.5 0 0.5 + 0.5 0.5 0 + Si + 2 + Direct + 0 0 0 + 0.25 0.25 0.25 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + -1 0 0 48 + # CSR values + -1.12133e-04 7.19286e-04 -3.80395e-06 -7.19286e-04 -3.38124e-02 6.83226e-03 + 6.83226e-03 -6.83226e-03 -7.19286e-04 2.14964e-03 -2.43803e-05 -2.59890e-03 + -6.83226e-03 -2.01080e-03 -1.97955e-02 1.97955e-02 -3.80395e-06 2.43803e-05 + -4.47243e-04 -2.43803e-05 -6.83226e-03 -1.97955e-02 -2.01080e-03 1.97955e-02 + 7.19286e-04 -2.59890e-03 2.43803e-05 2.14964e-03 6.83226e-03 1.97955e-02 + 1.97955e-02 -2.01080e-03 -1.12133e-04 7.19286e-04 3.80395e-06 -7.19286e-04 + -7.19286e-04 2.14964e-03 2.43803e-05 -2.59890e-03 3.80395e-06 -2.43803e-05 + -4.47243e-04 2.43803e-05 7.19286e-04 -2.59890e-03 -2.43803e-05 2.14964e-03 + # CSR column indices + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + # CSR row pointers + 0 8 16 24 32 36 40 44 48 + + -1 0 1 32 + # CSR values + -1.12133e-04 7.19286e-04 7.19286e-04 3.80395e-06 -7.19286e-04 2.14964e-03 + 2.59890e-03 2.43803e-05 -7.19286e-04 2.59890e-03 2.14964e-03 2.43803e-05 + 3.80395e-06 -2.43803e-05 -2.43803e-05 -4.47243e-04 -1.12133e-04 7.19286e-04 + 7.19286e-04 -3.80395e-06 -7.19286e-04 2.14964e-03 2.59890e-03 -2.43803e-05 + -7.19286e-04 2.59890e-03 2.14964e-03 -2.43803e-05 -3.80395e-06 2.43803e-05 + 2.43803e-05 -4.47243e-04 + # CSR column indices + 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + # CSR row pointers + 0 4 8 12 16 20 24 28 32 + + -1 1 0 32 + # CSR values + -1.12133e-04 -3.80395e-06 7.19286e-04 -7.19286e-04 -3.80395e-06 -4.47243e-04 + 2.43803e-05 -2.43803e-05 -7.19286e-04 -2.43803e-05 2.14964e-03 -2.59890e-03 + 7.19286e-04 2.43803e-05 -2.59890e-03 2.14964e-03 -1.12133e-04 3.80395e-06 + 7.19286e-04 -7.19286e-04 3.80395e-06 -4.47243e-04 -2.43803e-05 2.43803e-05 + -7.19286e-04 2.43803e-05 2.14964e-03 -2.59890e-03 7.19286e-04 -2.43803e-05 + -2.59890e-03 2.14964e-03 + # CSR column indices + 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + # CSR row pointers + 0 4 8 12 16 20 24 28 32 + + 0 -1 0 48 + # CSR values + -1.12133e-04 7.19286e-04 -7.19286e-04 -3.80395e-06 -3.38124e-02 6.83226e-03 + -6.83226e-03 6.83226e-03 -7.19286e-04 2.14964e-03 -2.59890e-03 -2.43803e-05 + -6.83226e-03 -2.01080e-03 1.97955e-02 -1.97955e-02 7.19286e-04 -2.59890e-03 + 2.14964e-03 2.43803e-05 6.83226e-03 1.97955e-02 -2.01080e-03 1.97955e-02 + -3.80395e-06 2.43803e-05 -2.43803e-05 -4.47243e-04 -6.83226e-03 -1.97955e-02 + 1.97955e-02 -2.01080e-03 -1.12133e-04 7.19286e-04 -7.19286e-04 3.80395e-06 + -7.19286e-04 2.14964e-03 -2.59890e-03 2.43803e-05 7.19286e-04 -2.59890e-03 + 2.14964e-03 -2.43803e-05 3.80395e-06 -2.43803e-05 2.43803e-05 -4.47243e-04 + # CSR column indices + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + # CSR row pointers + 0 8 16 24 32 36 40 44 48 + + 0 -1 1 32 + # CSR values + -1.12133e-04 7.19286e-04 3.80395e-06 7.19286e-04 -7.19286e-04 2.14964e-03 + 2.43803e-05 2.59890e-03 3.80395e-06 -2.43803e-05 -4.47243e-04 -2.43803e-05 + -7.19286e-04 2.59890e-03 2.43803e-05 2.14964e-03 -1.12133e-04 7.19286e-04 + -3.80395e-06 7.19286e-04 -7.19286e-04 2.14964e-03 -2.43803e-05 2.59890e-03 + -3.80395e-06 2.43803e-05 -4.47243e-04 2.43803e-05 -7.19286e-04 2.59890e-03 + -2.43803e-05 2.14964e-03 + # CSR column indices + 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + # CSR row pointers + 0 4 8 12 16 20 24 28 32 + + 0 0 -1 48 + # CSR values + -1.12133e-04 3.80395e-06 -7.19286e-04 -7.19286e-04 -3.38124e-02 -6.83226e-03 + -6.83226e-03 -6.83226e-03 3.80395e-06 -4.47243e-04 2.43803e-05 2.43803e-05 + 6.83226e-03 -2.01080e-03 -1.97955e-02 -1.97955e-02 7.19286e-04 -2.43803e-05 + 2.14964e-03 2.59890e-03 6.83226e-03 -1.97955e-02 -2.01080e-03 -1.97955e-02 + 7.19286e-04 -2.43803e-05 2.59890e-03 2.14964e-03 6.83226e-03 -1.97955e-02 + -1.97955e-02 -2.01080e-03 -1.12133e-04 -3.80395e-06 -7.19286e-04 -7.19286e-04 + -3.80395e-06 -4.47243e-04 -2.43803e-05 -2.43803e-05 7.19286e-04 2.43803e-05 + 2.14964e-03 2.59890e-03 7.19286e-04 2.43803e-05 2.59890e-03 2.14964e-03 + # CSR column indices + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + # CSR row pointers + 0 8 16 24 32 36 40 44 48 + + 0 0 0 40 + # CSR values + -5.09125e-01 -3.38124e-02 -6.83226e-03 6.83226e-03 6.83226e-03 8.36812e-01 + 6.83226e-03 -2.01080e-03 1.97955e-02 1.97955e-02 8.36812e-01 -6.83226e-03 + 1.97955e-02 -2.01080e-03 -1.97955e-02 8.36812e-01 -6.83226e-03 1.97955e-02 + -1.97955e-02 -2.01080e-03 -3.38124e-02 6.83226e-03 -6.83226e-03 -6.83226e-03 + -5.09125e-01 -6.83226e-03 -2.01080e-03 1.97955e-02 1.97955e-02 8.36812e-01 + 6.83226e-03 1.97955e-02 -2.01080e-03 -1.97955e-02 8.36812e-01 6.83226e-03 + 1.97955e-02 -1.97955e-02 -2.01080e-03 8.36812e-01 + # CSR column indices + 0 4 5 6 7 1 4 5 6 7 2 4 5 6 7 3 + 4 5 6 7 0 1 2 3 4 0 1 2 3 5 0 1 + 2 3 6 0 1 2 3 7 + # CSR row pointers + 0 5 10 15 20 25 30 35 40 + + 0 0 1 48 + # CSR values + -1.12133e-04 3.80395e-06 7.19286e-04 7.19286e-04 3.80395e-06 -4.47243e-04 + -2.43803e-05 -2.43803e-05 -7.19286e-04 2.43803e-05 2.14964e-03 2.59890e-03 + -7.19286e-04 2.43803e-05 2.59890e-03 2.14964e-03 -3.38124e-02 6.83226e-03 + 6.83226e-03 6.83226e-03 -1.12133e-04 -3.80395e-06 7.19286e-04 7.19286e-04 + -6.83226e-03 -2.01080e-03 -1.97955e-02 -1.97955e-02 -3.80395e-06 -4.47243e-04 + 2.43803e-05 2.43803e-05 -6.83226e-03 -1.97955e-02 -2.01080e-03 -1.97955e-02 + -7.19286e-04 -2.43803e-05 2.14964e-03 2.59890e-03 -6.83226e-03 -1.97955e-02 + -1.97955e-02 -2.01080e-03 -7.19286e-04 -2.43803e-05 2.59890e-03 2.14964e-03 + # CSR column indices + 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + # CSR row pointers + 0 4 8 12 16 24 32 40 48 + + 0 1 -1 32 + # CSR values + -1.12133e-04 -7.19286e-04 3.80395e-06 -7.19286e-04 7.19286e-04 2.14964e-03 + -2.43803e-05 2.59890e-03 3.80395e-06 2.43803e-05 -4.47243e-04 2.43803e-05 + 7.19286e-04 2.59890e-03 -2.43803e-05 2.14964e-03 -1.12133e-04 -7.19286e-04 + -3.80395e-06 -7.19286e-04 7.19286e-04 2.14964e-03 2.43803e-05 2.59890e-03 + -3.80395e-06 -2.43803e-05 -4.47243e-04 -2.43803e-05 7.19286e-04 2.59890e-03 + 2.43803e-05 2.14964e-03 + # CSR column indices + 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + # CSR row pointers + 0 4 8 12 16 20 24 28 32 + + 0 1 0 48 + # CSR values + -1.12133e-04 -7.19286e-04 7.19286e-04 -3.80395e-06 7.19286e-04 2.14964e-03 + -2.59890e-03 2.43803e-05 -7.19286e-04 -2.59890e-03 2.14964e-03 -2.43803e-05 + -3.80395e-06 -2.43803e-05 2.43803e-05 -4.47243e-04 -3.38124e-02 -6.83226e-03 + 6.83226e-03 -6.83226e-03 -1.12133e-04 -7.19286e-04 7.19286e-04 3.80395e-06 + 6.83226e-03 -2.01080e-03 1.97955e-02 -1.97955e-02 7.19286e-04 2.14964e-03 + -2.59890e-03 -2.43803e-05 -6.83226e-03 1.97955e-02 -2.01080e-03 1.97955e-02 + -7.19286e-04 -2.59890e-03 2.14964e-03 2.43803e-05 6.83226e-03 -1.97955e-02 + 1.97955e-02 -2.01080e-03 3.80395e-06 2.43803e-05 -2.43803e-05 -4.47243e-04 + # CSR column indices + 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + # CSR row pointers + 0 4 8 12 16 24 32 40 48 + + 1 -1 0 32 + # CSR values + -1.12133e-04 -3.80395e-06 -7.19286e-04 7.19286e-04 -3.80395e-06 -4.47243e-04 + -2.43803e-05 2.43803e-05 7.19286e-04 2.43803e-05 2.14964e-03 -2.59890e-03 + -7.19286e-04 -2.43803e-05 -2.59890e-03 2.14964e-03 -1.12133e-04 3.80395e-06 + -7.19286e-04 7.19286e-04 3.80395e-06 -4.47243e-04 2.43803e-05 -2.43803e-05 + 7.19286e-04 -2.43803e-05 2.14964e-03 -2.59890e-03 -7.19286e-04 2.43803e-05 + -2.59890e-03 2.14964e-03 + # CSR column indices + 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + # CSR row pointers + 0 4 8 12 16 20 24 28 32 + + 1 0 -1 32 + # CSR values + -1.12133e-04 -7.19286e-04 -7.19286e-04 3.80395e-06 7.19286e-04 2.14964e-03 + 2.59890e-03 -2.43803e-05 7.19286e-04 2.59890e-03 2.14964e-03 -2.43803e-05 + 3.80395e-06 2.43803e-05 2.43803e-05 -4.47243e-04 -1.12133e-04 -7.19286e-04 + -7.19286e-04 -3.80395e-06 7.19286e-04 2.14964e-03 2.59890e-03 2.43803e-05 + 7.19286e-04 2.59890e-03 2.14964e-03 2.43803e-05 -3.80395e-06 -2.43803e-05 + -2.43803e-05 -4.47243e-04 + # CSR column indices + 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 + # CSR row pointers + 0 4 8 12 16 20 24 28 32 + + 1 0 0 48 + # CSR values + -1.12133e-04 -7.19286e-04 -3.80395e-06 7.19286e-04 7.19286e-04 2.14964e-03 + 2.43803e-05 -2.59890e-03 -3.80395e-06 -2.43803e-05 -4.47243e-04 2.43803e-05 + -7.19286e-04 -2.59890e-03 -2.43803e-05 2.14964e-03 -3.38124e-02 -6.83226e-03 + -6.83226e-03 6.83226e-03 -1.12133e-04 -7.19286e-04 3.80395e-06 7.19286e-04 + 6.83226e-03 -2.01080e-03 -1.97955e-02 1.97955e-02 7.19286e-04 2.14964e-03 + -2.43803e-05 -2.59890e-03 6.83226e-03 -1.97955e-02 -2.01080e-03 1.97955e-02 + 3.80395e-06 2.43803e-05 -4.47243e-04 -2.43803e-05 -6.83226e-03 1.97955e-02 + 1.97955e-02 -2.01080e-03 -7.19286e-04 -2.59890e-03 2.43803e-05 2.14964e-03 + # CSR column indices + 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 + # CSR row pointers + 0 4 8 12 16 24 32 40 48 + diff --git a/tests/03_NAO_multik/scf_out_hsr/result.ref b/tests/03_NAO_multik/scf_out_hsr/result.ref index 6a2b6fd4f2..ef0e68415f 100644 --- a/tests/03_NAO_multik/scf_out_hsr/result.ref +++ b/tests/03_NAO_multik/scf_out_hsr/result.ref @@ -1,4 +1,5 @@ -etotref -204.0944495273070 -etotperatomref -102.0472247637 +etotref -174.1078103590385 +etotperatomref -87.0539051795 +CompareHR_pass 0 CompareSR_pass 0 -totaltimeref 0.30656 +totaltimeref 0.25 diff --git a/tests/03_NAO_multik/scf_out_hsr/srs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr/srs1_nao.csr.ref index cbf88fb743..a2217705e9 100644 --- a/tests/03_NAO_multik/scf_out_hsr/srs1_nao.csr.ref +++ b/tests/03_NAO_multik/scf_out_hsr/srs1_nao.csr.ref @@ -1,459 +1,205 @@ -STEP: 0 -Matrix Dimension of S(R): 26 -Matrix number of S(R): 177 --3 -1 1 0 --3 -1 2 0 --3 0 0 0 --3 0 1 0 --3 0 2 0 --3 1 -1 0 --3 1 0 0 --3 1 1 0 --3 1 2 0 --3 2 -1 0 --3 2 0 0 --3 2 1 0 --2 -2 1 0 --2 -2 2 0 --2 -1 0 169 - 1.26117398e-06 1.33679398e-05 6.68093428e-06 -1.33618686e-06 -4.00856057e-06 -2.21258418e-05 4.42516836e-06 1.32755051e-05 3.04625846e-06 -1.31906861e-06 -3.95720582e-06 -1.05525488e-06 7.91441164e-07 1.33679398e-05 1.41458274e-04 7.10282899e-05 -1.42056580e-05 -4.26169739e-05 -2.34672831e-04 4.69345661e-05 1.40803698e-04 3.24960190e-05 -1.40711890e-05 -4.22135669e-05 -1.12569512e-05 8.44271339e-06 -6.68093428e-06 -7.10282899e-05 -3.50230610e-05 7.13160333e-06 2.13948100e-05 1.16503354e-04 -2.37113938e-05 -7.11341813e-05 -1.56369075e-05 6.96533351e-06 2.08960005e-05 5.67592226e-06 -4.25694169e-06 1.33618686e-06 1.42056580e-05 7.13160333e-06 -7.91365000e-07 -4.27896200e-06 -2.37113938e-05 2.68866425e-06 1.42268363e-05 3.35180212e-06 -7.71134021e-07 -4.25694169e-06 -1.26475376e-06 4.62680413e-07 4.00856057e-06 4.26169739e-05 2.13948100e-05 -4.27896200e-06 -1.22019303e-05 -7.11341813e-05 1.42268363e-05 4.06268943e-05 1.00554064e-05 -4.25694169e-06 -1.21229785e-05 -3.01684543e-06 2.42459571e-06 2.21258418e-05 2.34672831e-04 1.16503354e-04 -2.37113938e-05 -7.11341813e-05 -3.86231687e-04 7.85723189e-05 2.35716957e-04 5.22950839e-05 -2.32744941e-05 -6.98234823e-05 -1.89556265e-05 1.42167199e-05 -4.42516836e-06 -4.69345661e-05 -2.37113938e-05 2.68866425e-06 1.42268363e-05 7.85723189e-05 -9.08455661e-06 -4.71433913e-05 -1.11865457e-05 2.63871153e-06 1.42167199e-05 4.21116432e-06 -1.58322692e-06 -1.32755051e-05 -1.40803698e-04 -7.11341813e-05 1.42268363e-05 4.06268943e-05 2.35716957e-04 -4.71433913e-05 -1.34800267e-04 -3.35596371e-05 1.42167199e-05 4.05499645e-05 1.01132588e-05 -8.10999291e-06 3.04625846e-06 3.24960190e-05 1.56369075e-05 -3.35180212e-06 -1.00554064e-05 -5.22950839e-05 1.11865457e-05 3.35596371e-05 6.62206635e-06 -3.20934171e-06 -9.62802513e-06 -2.75203269e-06 2.06402452e-06 -1.31906861e-06 -1.40711890e-05 -6.96533351e-06 7.71134021e-07 4.25694169e-06 2.32744941e-05 -2.63871153e-06 -1.42167199e-05 -3.20934171e-06 7.39948805e-07 4.18903631e-06 1.27158164e-06 -4.54207908e-07 -3.95720582e-06 -4.22135669e-05 -2.08960005e-05 4.25694169e-06 1.21229785e-05 6.98234823e-05 -1.42167199e-05 -4.05499645e-05 -9.62802513e-06 4.18903631e-06 1.19107123e-05 3.01557961e-06 -2.42817748e-06 -1.05525488e-06 -1.12569512e-05 -5.67592226e-06 1.26475376e-06 3.01684543e-06 1.89556265e-05 -4.21116432e-06 -1.01132588e-05 -2.75203269e-06 1.27158164e-06 3.01557961e-06 6.53895969e-07 -6.83032454e-07 7.91441164e-07 8.44271339e-06 4.25694169e-06 -4.62680413e-07 -2.42459571e-06 -1.42167199e-05 1.58322692e-06 8.10999291e-06 2.06402452e-06 -4.54207908e-07 -2.42817748e-06 -6.83032454e-07 2.55460371e-07 - 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 - 0 13 26 39 52 65 78 91 104 117 130 143 156 169 169 169 169 169 169 169 169 169 169 169 169 169 169 --2 -1 1 157 - 6.09114917e-05 6.14710110e-04 2.95973455e-04 5.91946911e-05 -5.91946911e-05 -1.00888729e-03 -2.01777458e-04 2.01777458e-04 9.60688961e-05 3.46658769e-05 -3.46658769e-05 -6.93317538e-06 6.14710110e-04 6.16376114e-03 2.94705075e-03 5.89410151e-04 -5.89410151e-04 -1.00363091e-02 -2.00726181e-03 2.00726181e-03 8.88952536e-04 3.20773116e-04 -3.20773116e-04 -6.41546233e-05 -2.95973455e-04 -2.94705075e-03 -1.40997622e-03 -2.97034962e-04 2.97034962e-04 4.78508398e-03 1.00895778e-03 -1.00895778e-03 -4.12544643e-04 -1.60446843e-04 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-3.68493395e-05 -1.41085878e-05 9.60688961e-05 8.88952536e-04 4.12544643e-04 1.01027404e-04 -1.01027404e-04 -1.36277573e-03 -3.36380075e-04 3.36380075e-04 4.50164907e-05 2.81673025e-05 -2.81673025e-05 -7.96867359e-06 3.46658769e-05 3.20773116e-04 1.60446843e-04 -1.92305372e-05 -3.42276980e-05 -5.31669453e-04 7.05429391e-05 1.13703758e-04 2.81673025e-05 -2.14746155e-05 -1.02201763e-05 -6.74117956e-06 4.42749712e-06 -3.46658769e-05 -3.20773116e-04 -1.60446843e-04 -3.42276980e-05 -1.92305372e-05 5.31669453e-04 1.13703758e-04 7.05429391e-05 -2.81673025e-05 -1.02201763e-05 -2.14746155e-05 -6.74117956e-06 -4.42749712e-06 -1.06916470e-05 -1.06916470e-05 3.68493395e-05 3.68493395e-05 -6.74117956e-06 -6.74117956e-06 -6.85365823e-07 -6.93317538e-06 -6.41546233e-05 -3.42276980e-05 3.84610745e-06 -3.84610745e-06 1.13703758e-04 -1.41085878e-05 1.41085878e-05 -7.96867359e-06 4.42749712e-06 -4.42749712e-06 -2.22629335e-07 - 13 14 15 16 17 18 19 20 21 22 23 25 13 14 15 16 17 18 19 20 21 22 23 25 13 14 15 16 17 18 19 20 21 22 23 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 16 17 19 20 22 23 24 13 14 15 16 17 18 19 20 21 22 23 25 - 0 12 24 36 49 62 74 87 100 112 125 138 145 157 157 157 157 157 157 157 157 157 157 157 157 157 157 --2 -1 2 169 - 1.26117398e-06 1.33679398e-05 6.68093428e-06 4.00856057e-06 1.33618686e-06 -2.21258418e-05 -1.32755051e-05 -4.42516836e-06 3.04625846e-06 3.95720582e-06 1.31906861e-06 1.05525488e-06 7.91441164e-07 1.33679398e-05 1.41458274e-04 7.10282899e-05 4.26169739e-05 1.42056580e-05 -2.34672831e-04 -1.40803698e-04 -4.69345661e-05 3.24960190e-05 4.22135669e-05 1.40711890e-05 1.12569512e-05 8.44271339e-06 -6.68093428e-06 -7.10282899e-05 -3.50230610e-05 -2.13948100e-05 -7.13160333e-06 1.16503354e-04 7.11341813e-05 2.37113938e-05 -1.56369075e-05 -2.08960005e-05 -6.96533351e-06 -5.67592226e-06 -4.25694169e-06 -4.00856057e-06 -4.26169739e-05 -2.13948100e-05 -1.22019303e-05 -4.27896200e-06 7.11341813e-05 4.06268943e-05 1.42268363e-05 -1.00554064e-05 -1.21229785e-05 -4.25694169e-06 -3.01684543e-06 -2.42459571e-06 -1.33618686e-06 -1.42056580e-05 -7.13160333e-06 -4.27896200e-06 -7.91365000e-07 2.37113938e-05 1.42268363e-05 2.68866425e-06 -3.35180212e-06 -4.25694169e-06 -7.71134021e-07 -1.26475376e-06 -4.62680413e-07 2.21258418e-05 2.34672831e-04 1.16503354e-04 7.11341813e-05 2.37113938e-05 -3.86231687e-04 -2.35716957e-04 -7.85723189e-05 5.22950839e-05 6.98234823e-05 2.32744941e-05 1.89556265e-05 1.42167199e-05 1.32755051e-05 1.40803698e-04 7.11341813e-05 4.06268943e-05 1.42268363e-05 -2.35716957e-04 -1.34800267e-04 -4.71433913e-05 3.35596371e-05 4.05499645e-05 1.42167199e-05 1.01132588e-05 8.10999291e-06 4.42516836e-06 4.69345661e-05 2.37113938e-05 1.42268363e-05 2.68866425e-06 -7.85723189e-05 -4.71433913e-05 -9.08455661e-06 1.11865457e-05 1.42167199e-05 2.63871153e-06 4.21116432e-06 1.58322692e-06 3.04625846e-06 3.24960190e-05 1.56369075e-05 1.00554064e-05 3.35180212e-06 -5.22950839e-05 -3.35596371e-05 -1.11865457e-05 6.62206635e-06 9.62802513e-06 3.20934171e-06 2.75203269e-06 2.06402452e-06 3.95720582e-06 4.22135669e-05 2.08960005e-05 1.21229785e-05 4.25694169e-06 -6.98234823e-05 -4.05499645e-05 -1.42167199e-05 9.62802513e-06 1.19107123e-05 4.18903631e-06 3.01557961e-06 2.42817748e-06 1.31906861e-06 1.40711890e-05 6.96533351e-06 4.25694169e-06 7.71134021e-07 -2.32744941e-05 -1.42167199e-05 -2.63871153e-06 3.20934171e-06 4.18903631e-06 7.39948805e-07 1.27158164e-06 4.54207908e-07 1.05525488e-06 1.12569512e-05 5.67592226e-06 3.01684543e-06 1.26475376e-06 -1.89556265e-05 -1.01132588e-05 -4.21116432e-06 2.75203269e-06 3.01557961e-06 1.27158164e-06 6.53895969e-07 6.83032454e-07 7.91441164e-07 8.44271339e-06 4.25694169e-06 2.42459571e-06 4.62680413e-07 -1.42167199e-05 -8.10999291e-06 -1.58322692e-06 2.06402452e-06 2.42817748e-06 4.54207908e-07 6.83032454e-07 2.55460371e-07 - 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 13 14 15 16 17 18 19 20 21 22 23 24 25 - 0 13 26 39 52 65 78 91 104 117 130 143 156 169 169 169 169 169 169 169 169 169 169 169 169 169 169 --2 -1 3 0 --2 0 -1 169 - 1.26117398e-06 1.33679398e-05 4.00856057e-06 -1.33618686e-06 -6.68093428e-06 -1.32755051e-05 4.42516836e-06 2.21258418e-05 -6.09251692e-07 -7.91441164e-07 -3.95720582e-06 -3.16576465e-06 1.31906861e-06 1.33679398e-05 1.41458274e-04 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-1.01027404e-04 1.01027404e-04 1.36277573e-03 3.36380075e-04 -3.36380075e-04 4.50164907e-05 2.81673025e-05 -2.81673025e-05 -7.96867359e-06 3.46658769e-05 3.20773116e-04 -1.60446843e-04 1.92305372e-05 3.42276980e-05 5.31669453e-04 -7.05429391e-05 -1.13703758e-04 2.81673025e-05 -2.14746155e-05 -1.02201763e-05 -6.74117956e-06 4.42749712e-06 -3.46658769e-05 -3.20773116e-04 1.60446843e-04 3.42276980e-05 1.92305372e-05 -5.31669453e-04 -1.13703758e-04 -7.05429391e-05 -2.81673025e-05 -1.02201763e-05 -2.14746155e-05 -6.74117956e-06 -4.42749712e-06 1.06916470e-05 1.06916470e-05 -3.68493395e-05 -3.68493395e-05 -6.74117956e-06 -6.74117956e-06 -6.85365823e-07 -6.93317538e-06 -6.41546233e-05 3.42276980e-05 -3.84610745e-06 3.84610745e-06 -1.13703758e-04 1.41085878e-05 -1.41085878e-05 -7.96867359e-06 4.42749712e-06 -4.42749712e-06 -2.22629335e-07 - 0 1 2 3 4 5 6 7 8 9 10 12 0 1 2 3 4 5 6 7 8 9 10 12 0 1 2 3 4 5 6 7 8 9 10 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 3 4 6 7 9 10 11 0 1 2 3 4 5 6 7 8 9 10 12 - 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12 24 36 49 62 74 87 100 112 125 138 145 157 -2 1 0 169 - 1.26117398e-06 1.33679398e-05 -6.68093428e-06 1.33618686e-06 4.00856057e-06 2.21258418e-05 -4.42516836e-06 -1.32755051e-05 3.04625846e-06 -1.31906861e-06 -3.95720582e-06 -1.05525488e-06 7.91441164e-07 1.33679398e-05 1.41458274e-04 -7.10282899e-05 1.42056580e-05 4.26169739e-05 2.34672831e-04 -4.69345661e-05 -1.40803698e-04 3.24960190e-05 -1.40711890e-05 -4.22135669e-05 -1.12569512e-05 8.44271339e-06 6.68093428e-06 7.10282899e-05 -3.50230610e-05 7.13160333e-06 2.13948100e-05 1.16503354e-04 -2.37113938e-05 -7.11341813e-05 1.56369075e-05 -6.96533351e-06 -2.08960005e-05 -5.67592226e-06 4.25694169e-06 -1.33618686e-06 -1.42056580e-05 7.13160333e-06 -7.91365000e-07 -4.27896200e-06 -2.37113938e-05 2.68866425e-06 1.42268363e-05 -3.35180212e-06 7.71134021e-07 4.25694169e-06 1.26475376e-06 -4.62680413e-07 -4.00856057e-06 -4.26169739e-05 2.13948100e-05 -4.27896200e-06 -1.22019303e-05 -7.11341813e-05 1.42268363e-05 4.06268943e-05 -1.00554064e-05 4.25694169e-06 1.21229785e-05 3.01684543e-06 -2.42459571e-06 -2.21258418e-05 -2.34672831e-04 1.16503354e-04 -2.37113938e-05 -7.11341813e-05 -3.86231687e-04 7.85723189e-05 2.35716957e-04 -5.22950839e-05 2.32744941e-05 6.98234823e-05 1.89556265e-05 -1.42167199e-05 4.42516836e-06 4.69345661e-05 -2.37113938e-05 2.68866425e-06 1.42268363e-05 7.85723189e-05 -9.08455661e-06 -4.71433913e-05 1.11865457e-05 -2.63871153e-06 -1.42167199e-05 -4.21116432e-06 1.58322692e-06 1.32755051e-05 1.40803698e-04 -7.11341813e-05 1.42268363e-05 4.06268943e-05 2.35716957e-04 -4.71433913e-05 -1.34800267e-04 3.35596371e-05 -1.42167199e-05 -4.05499645e-05 -1.01132588e-05 8.10999291e-06 3.04625846e-06 3.24960190e-05 -1.56369075e-05 3.35180212e-06 1.00554064e-05 5.22950839e-05 -1.11865457e-05 -3.35596371e-05 6.62206635e-06 -3.20934171e-06 -9.62802513e-06 -2.75203269e-06 2.06402452e-06 -1.31906861e-06 -1.40711890e-05 6.96533351e-06 -7.71134021e-07 -4.25694169e-06 -2.32744941e-05 2.63871153e-06 1.42167199e-05 -3.20934171e-06 7.39948805e-07 4.18903631e-06 1.27158164e-06 -4.54207908e-07 -3.95720582e-06 -4.22135669e-05 2.08960005e-05 -4.25694169e-06 -1.21229785e-05 -6.98234823e-05 1.42167199e-05 4.05499645e-05 -9.62802513e-06 4.18903631e-06 1.19107123e-05 3.01557961e-06 -2.42817748e-06 -1.05525488e-06 -1.12569512e-05 5.67592226e-06 -1.26475376e-06 -3.01684543e-06 -1.89556265e-05 4.21116432e-06 1.01132588e-05 -2.75203269e-06 1.27158164e-06 3.01557961e-06 6.53895969e-07 -6.83032454e-07 7.91441164e-07 8.44271339e-06 -4.25694169e-06 4.62680413e-07 2.42459571e-06 1.42167199e-05 -1.58322692e-06 -8.10999291e-06 2.06402452e-06 -4.54207908e-07 -2.42817748e-06 -6.83032454e-07 2.55460371e-07 - 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 0 1 2 3 4 5 6 7 8 9 10 11 12 - 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 26 39 52 65 78 91 104 117 130 143 156 169 -2 2 -2 0 -2 2 -1 0 -3 -2 -1 0 -3 -2 0 0 -3 -2 1 0 -3 -1 -2 0 -3 -1 -1 0 -3 -1 0 0 -3 -1 1 0 -3 0 -2 0 -3 0 -1 0 -3 0 0 0 -3 1 -2 0 -3 1 -1 0 + --- Ionic Step 1 --- + # print S matrix in real space S(R) + 1 # number of spin directions + 1 # spin index + 8 # number of localized basis + 13 # number of Bravais lattice vector R + + user_defined_lattice + 8.09641 + 0 0.5 0.5 + 0.5 0 0.5 + 0.5 0.5 0 + Si + 2 + Direct + 0 0 0 + 0.25 0.25 0.25 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + -1 0 0 36 + # CSR values + 1.24971e-05 -1.10936e-04 1.10936e-04 2.55028e-02 -2.68439e-02 -2.68439e-02 + 2.68439e-02 1.10936e-04 -9.83160e-04 1.02936e-03 2.68439e-02 2.71313e-02 + 2.95162e-02 -2.95162e-02 4.62036e-05 2.68439e-02 2.95162e-02 2.71313e-02 + -2.95162e-02 -1.10936e-04 1.02936e-03 -9.83160e-04 -2.68439e-02 -2.95162e-02 + -2.95162e-02 2.71313e-02 1.24971e-05 -1.10936e-04 1.10936e-04 1.10936e-04 + -9.83160e-04 1.02936e-03 4.62036e-05 -1.10936e-04 1.02936e-03 -9.83160e-04 + # CSR column indices + 0 1 3 4 5 6 7 0 1 3 4 5 6 7 2 4 + 5 6 7 0 1 3 4 5 6 7 4 5 7 4 5 7 + 6 4 5 7 + # CSR row pointers + 0 7 14 19 26 29 32 33 36 + + -1 0 1 20 + # CSR values + 1.24971e-05 -1.10936e-04 -1.10936e-04 1.10936e-04 -9.83160e-04 -1.02936e-03 + 1.10936e-04 -1.02936e-03 -9.83160e-04 4.62036e-05 1.24971e-05 -1.10936e-04 + -1.10936e-04 1.10936e-04 -9.83160e-04 -1.02936e-03 1.10936e-04 -1.02936e-03 + -9.83160e-04 4.62036e-05 + # CSR column indices + 0 1 2 0 1 2 0 1 2 3 4 5 6 4 5 6 + 4 5 6 7 + # CSR row pointers + 0 3 6 9 10 13 16 19 20 + + -1 1 0 20 + # CSR values + 1.24971e-05 -1.10936e-04 1.10936e-04 4.62036e-05 1.10936e-04 -9.83160e-04 + 1.02936e-03 -1.10936e-04 1.02936e-03 -9.83160e-04 1.24971e-05 -1.10936e-04 + 1.10936e-04 4.62036e-05 1.10936e-04 -9.83160e-04 1.02936e-03 -1.10936e-04 + 1.02936e-03 -9.83160e-04 + # CSR column indices + 0 2 3 1 0 2 3 0 2 3 4 6 7 5 4 6 + 7 4 6 7 + # CSR row pointers + 0 3 4 7 10 13 14 17 20 + + 0 -1 0 36 + # CSR values + 1.24971e-05 -1.10936e-04 1.10936e-04 2.55028e-02 -2.68439e-02 2.68439e-02 + -2.68439e-02 1.10936e-04 -9.83160e-04 1.02936e-03 2.68439e-02 2.71313e-02 + -2.95162e-02 2.95162e-02 -1.10936e-04 1.02936e-03 -9.83160e-04 -2.68439e-02 + -2.95162e-02 2.71313e-02 -2.95162e-02 4.62036e-05 2.68439e-02 2.95162e-02 + -2.95162e-02 2.71313e-02 1.24971e-05 -1.10936e-04 1.10936e-04 1.10936e-04 + -9.83160e-04 1.02936e-03 -1.10936e-04 1.02936e-03 -9.83160e-04 4.62036e-05 + # CSR column indices + 0 1 2 4 5 6 7 0 1 2 4 5 6 7 0 1 + 2 4 5 6 7 3 4 5 6 7 4 5 6 4 5 6 + 4 5 6 7 + # CSR row pointers + 0 7 14 21 26 29 32 35 36 + + 0 -1 1 20 + # CSR values + 1.24971e-05 -1.10936e-04 -1.10936e-04 1.10936e-04 -9.83160e-04 -1.02936e-03 + 4.62036e-05 1.10936e-04 -1.02936e-03 -9.83160e-04 1.24971e-05 -1.10936e-04 + -1.10936e-04 1.10936e-04 -9.83160e-04 -1.02936e-03 4.62036e-05 1.10936e-04 + -1.02936e-03 -9.83160e-04 + # CSR column indices + 0 1 3 0 1 3 2 0 1 3 4 5 7 4 5 7 + 6 4 5 7 + # CSR row pointers + 0 3 6 7 10 13 16 17 20 + + 0 0 -1 36 + # CSR values + 1.24971e-05 1.10936e-04 1.10936e-04 2.55028e-02 2.68439e-02 2.68439e-02 + 2.68439e-02 4.62036e-05 -2.68439e-02 2.71313e-02 2.95162e-02 2.95162e-02 + -1.10936e-04 -9.83160e-04 -1.02936e-03 -2.68439e-02 2.95162e-02 2.71313e-02 + 2.95162e-02 -1.10936e-04 -1.02936e-03 -9.83160e-04 -2.68439e-02 2.95162e-02 + 2.95162e-02 2.71313e-02 1.24971e-05 1.10936e-04 1.10936e-04 4.62036e-05 + -1.10936e-04 -9.83160e-04 -1.02936e-03 -1.10936e-04 -1.02936e-03 -9.83160e-04 + # CSR column indices + 0 2 3 4 5 6 7 1 4 5 6 7 0 2 3 4 + 5 6 7 0 2 3 4 5 6 7 4 6 7 5 4 6 + 7 4 6 7 + # CSR row pointers + 0 7 12 19 26 29 30 33 36 + + 0 0 0 40 + # CSR values + 1.00000e+00 2.55028e-02 2.68439e-02 -2.68439e-02 -2.68439e-02 1.00000e+00 + -2.68439e-02 2.71313e-02 -2.95162e-02 -2.95162e-02 1.00000e+00 2.68439e-02 + -2.95162e-02 2.71313e-02 2.95162e-02 1.00000e+00 2.68439e-02 -2.95162e-02 + 2.95162e-02 2.71313e-02 2.55028e-02 -2.68439e-02 2.68439e-02 2.68439e-02 + 1.00000e+00 2.68439e-02 2.71313e-02 -2.95162e-02 -2.95162e-02 1.00000e+00 + -2.68439e-02 -2.95162e-02 2.71313e-02 2.95162e-02 1.00000e+00 -2.68439e-02 + -2.95162e-02 2.95162e-02 2.71313e-02 1.00000e+00 + # CSR column indices + 0 4 5 6 7 1 4 5 6 7 2 4 5 6 7 3 + 4 5 6 7 0 1 2 3 4 0 1 2 3 5 0 1 + 2 3 6 0 1 2 3 7 + # CSR row pointers + 0 5 10 15 20 25 30 35 40 + + 0 0 1 36 + # CSR values + 1.24971e-05 -1.10936e-04 -1.10936e-04 4.62036e-05 1.10936e-04 -9.83160e-04 + -1.02936e-03 1.10936e-04 -1.02936e-03 -9.83160e-04 2.55028e-02 -2.68439e-02 + -2.68439e-02 -2.68439e-02 1.24971e-05 -1.10936e-04 -1.10936e-04 2.68439e-02 + 2.71313e-02 2.95162e-02 2.95162e-02 4.62036e-05 2.68439e-02 2.95162e-02 + 2.71313e-02 2.95162e-02 1.10936e-04 -9.83160e-04 -1.02936e-03 2.68439e-02 + 2.95162e-02 2.95162e-02 2.71313e-02 1.10936e-04 -1.02936e-03 -9.83160e-04 + # CSR column indices + 0 2 3 1 0 2 3 0 2 3 0 1 2 3 4 6 + 7 0 1 2 3 5 0 1 2 3 4 6 7 0 1 2 + 3 4 6 7 + # CSR row pointers + 0 3 4 7 10 17 22 29 36 + + 0 1 -1 20 + # CSR values + 1.24971e-05 1.10936e-04 1.10936e-04 -1.10936e-04 -9.83160e-04 -1.02936e-03 + 4.62036e-05 -1.10936e-04 -1.02936e-03 -9.83160e-04 1.24971e-05 1.10936e-04 + 1.10936e-04 -1.10936e-04 -9.83160e-04 -1.02936e-03 4.62036e-05 -1.10936e-04 + -1.02936e-03 -9.83160e-04 + # CSR column indices + 0 1 3 0 1 3 2 0 1 3 4 5 7 4 5 7 + 6 4 5 7 + # CSR row pointers + 0 3 6 7 10 13 16 17 20 + + 0 1 0 36 + # CSR values + 1.24971e-05 1.10936e-04 -1.10936e-04 -1.10936e-04 -9.83160e-04 1.02936e-03 + 1.10936e-04 1.02936e-03 -9.83160e-04 4.62036e-05 2.55028e-02 2.68439e-02 + -2.68439e-02 2.68439e-02 1.24971e-05 1.10936e-04 -1.10936e-04 -2.68439e-02 + 2.71313e-02 -2.95162e-02 2.95162e-02 -1.10936e-04 -9.83160e-04 1.02936e-03 + 2.68439e-02 -2.95162e-02 2.71313e-02 -2.95162e-02 1.10936e-04 1.02936e-03 + -9.83160e-04 -2.68439e-02 2.95162e-02 -2.95162e-02 2.71313e-02 4.62036e-05 + # CSR column indices + 0 1 2 0 1 2 0 1 2 3 0 1 2 3 4 5 + 6 0 1 2 3 4 5 6 0 1 2 3 4 5 6 0 + 1 2 3 7 + # CSR row pointers + 0 3 6 9 10 17 24 31 36 + + 1 -1 0 20 + # CSR values + 1.24971e-05 1.10936e-04 -1.10936e-04 4.62036e-05 -1.10936e-04 -9.83160e-04 + 1.02936e-03 1.10936e-04 1.02936e-03 -9.83160e-04 1.24971e-05 1.10936e-04 + -1.10936e-04 4.62036e-05 -1.10936e-04 -9.83160e-04 1.02936e-03 1.10936e-04 + 1.02936e-03 -9.83160e-04 + # CSR column indices + 0 2 3 1 0 2 3 0 2 3 4 6 7 5 4 6 + 7 4 6 7 + # CSR row pointers + 0 3 4 7 10 13 14 17 20 + + 1 0 -1 20 + # CSR values + 1.24971e-05 1.10936e-04 1.10936e-04 -1.10936e-04 -9.83160e-04 -1.02936e-03 + -1.10936e-04 -1.02936e-03 -9.83160e-04 4.62036e-05 1.24971e-05 1.10936e-04 + 1.10936e-04 -1.10936e-04 -9.83160e-04 -1.02936e-03 -1.10936e-04 -1.02936e-03 + -9.83160e-04 4.62036e-05 + # CSR column indices + 0 1 2 0 1 2 0 1 2 3 4 5 6 4 5 6 + 4 5 6 7 + # CSR row pointers + 0 3 6 9 10 13 16 19 20 + + 1 0 0 36 + # CSR values + 1.24971e-05 1.10936e-04 -1.10936e-04 -1.10936e-04 -9.83160e-04 1.02936e-03 + 4.62036e-05 1.10936e-04 1.02936e-03 -9.83160e-04 2.55028e-02 2.68439e-02 + 2.68439e-02 -2.68439e-02 1.24971e-05 1.10936e-04 -1.10936e-04 -2.68439e-02 + 2.71313e-02 2.95162e-02 -2.95162e-02 -1.10936e-04 -9.83160e-04 1.02936e-03 + -2.68439e-02 2.95162e-02 2.71313e-02 -2.95162e-02 4.62036e-05 2.68439e-02 + -2.95162e-02 -2.95162e-02 2.71313e-02 1.10936e-04 1.02936e-03 -9.83160e-04 + # CSR column indices + 0 1 3 0 1 3 2 0 1 3 0 1 2 3 4 5 + 7 0 1 2 3 4 5 7 0 1 2 3 6 0 1 2 + 3 4 5 7 + # CSR row pointers + 0 3 6 7 10 17 24 29 36 + diff --git a/tests/03_NAO_multik/scf_out_hsr_spin4/STRU b/tests/03_NAO_multik/scf_out_hsr_spin4/STRU index 169e39325c..fef167aa6d 100644 --- a/tests/03_NAO_multik/scf_out_hsr_spin4/STRU +++ b/tests/03_NAO_multik/scf_out_hsr_spin4/STRU @@ -5,7 +5,7 @@ NUMERICAL_ORBITAL C_gga_8au_100Ry_2s2p1d.orb LATTICE_CONSTANT -1.89035917 +1.5 LATTICE_VECTORS 10.0 0.0 0.0 #latvec3 diff --git a/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref index 6ecaf8e1d0..71ced65bcd 100644 --- a/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref +++ b/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref @@ -1,7 +1,231 @@ -STEP: 0 -Matrix Dimension of H(R): 26 -Matrix number of H(R): 1 -0 0 0 42 - (-1.04982955e+00,0.00000000e+00) (7.32143243e-03,0.00000000e+00) (-8.30677731e-01,0.00000000e+00) (6.27107181e-02,0.00000000e+00) (7.32143243e-03,0.00000000e+00) (5.68438617e-01,0.00000000e+00) (6.27107181e-02,0.00000000e+00) (6.65870172e-01,0.00000000e+00) (-4.21502271e-01,0.00000000e+00) (5.00031210e-02,0.00000000e+00) (-2.00195327e-01,0.00000000e+00) (1.42407942e-01,0.00000000e+00) (-4.21502271e-01,0.00000000e+00) (5.00031210e-02,0.00000000e+00) (-2.00195327e-01,0.00000000e+00) (1.42407942e-01,0.00000000e+00) (-4.21502271e-01,0.00000000e+00) (5.00031210e-02,0.00000000e+00) (-2.00195327e-01,0.00000000e+00) (1.42407942e-01,0.00000000e+00) (5.00031210e-02,0.00000000e+00) (8.94484515e-01,0.00000000e+00) (1.42407942e-01,0.00000000e+00) (1.06712272e+00,0.00000000e+00) (5.00031210e-02,0.00000000e+00) (8.94484515e-01,0.00000000e+00) (1.42407942e-01,0.00000000e+00) (1.06712272e+00,0.00000000e+00) (5.00031210e-02,0.00000000e+00) (8.94484515e-01,0.00000000e+00) (1.42407942e-01,0.00000000e+00) (1.06712272e+00,0.00000000e+00) (1.63832203e+00,0.00000000e+00) (1.81226042e+00,0.00000000e+00) (1.63894284e+00,0.00000000e+00) (1.81310832e+00,0.00000000e+00) (1.63894284e+00,0.00000000e+00) (1.81310832e+00,0.00000000e+00) (1.63832203e+00,0.00000000e+00) (1.81226042e+00,0.00000000e+00) (1.63894284e+00,0.00000000e+00) (1.81310832e+00,0.00000000e+00) - 0 2 1 3 0 2 1 3 4 10 5 11 6 12 7 13 8 14 9 15 4 10 5 11 6 12 7 13 8 14 9 15 16 17 18 19 20 21 22 23 24 25 - 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 33 34 35 36 37 38 39 40 41 42 + --- Ionic Step 1 --- + # print H matrix in real space H(R) + 1 # number of spin directions + 1 # spin index + 26 # number of localized basis + 7 # number of Bravais lattice vector R + + user_defined_lattice + 0.793766 + 10 0 0 + 0 10 0 + 0 0 10 + C + 1 + Direct + 0 0 0 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + -1 0 0 110 + # CSR values + (-1.47976072e-06,0.00000000e+00) (2.01455609e-05,0.00000000e+00) (6.95966590e-06,0.00000000e+00) (-4.02027912e-05,0.00000000e+00) (4.31028953e-08,0.00000000e+00) (-7.46564046e-08,0.00000000e+00) + (-1.47056509e-06,0.00000000e+00) (2.00446165e-05,0.00000000e+00) (6.92114277e-06,0.00000000e+00) (-3.99760504e-05,0.00000000e+00) (5.83066443e-08,0.00000000e+00) (-1.00990070e-07,0.00000000e+00) + (2.01455609e-05,0.00000000e+00) (-2.65586527e-04,0.00000000e+00) (-9.08733136e-05,0.00000000e+00) (5.31987537e-04,0.00000000e+00) (6.90357174e-06,0.00000000e+00) (-1.19573370e-05,0.00000000e+00) + (2.00446165e-05,0.00000000e+00) (-2.64508894e-04,0.00000000e+00) (-9.04490325e-05,0.00000000e+00) (5.29505235e-04,0.00000000e+00) (6.72553676e-06,0.00000000e+00) (-1.16489714e-05,0.00000000e+00) + (-1.06145692e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (-1.05542541e-06,0.00000000e+00) (-1.05923721e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-1.05211698e-06,0.00000000e+00) + (-6.95966590e-06,0.00000000e+00) (9.08733136e-05,0.00000000e+00) (3.23601662e-05,0.00000000e+00) (-1.86573401e-04,0.00000000e+00) (-1.80639209e-06,0.00000000e+00) (3.12876288e-06,0.00000000e+00) + (-6.92114277e-06,0.00000000e+00) (9.04490325e-05,0.00000000e+00) (3.21989084e-05,0.00000000e+00) (-1.85623394e-04,0.00000000e+00) (-1.74313761e-06,0.00000000e+00) (3.01920291e-06,0.00000000e+00) + (-1.06145692e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (-1.05542541e-06,0.00000000e+00) (-1.05923721e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-1.05211698e-06,0.00000000e+00) + (6.26670581e-06,0.00000000e+00) (-3.70170118e-05,0.00000000e+00) (6.31305931e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-3.69408782e-05,0.00000000e+00) (6.29343260e-06,0.00000000e+00) + (4.02027912e-05,0.00000000e+00) (-5.31987537e-04,0.00000000e+00) (-1.86573401e-04,0.00000000e+00) (1.07914441e-03,0.00000000e+00) (7.88203381e-06,0.00000000e+00) (-1.36520830e-05,0.00000000e+00) + (3.99760504e-05,0.00000000e+00) (-5.29505235e-04,0.00000000e+00) (-1.85623394e-04,0.00000000e+00) (1.07355549e-03,0.00000000e+00) (7.50439888e-06,0.00000000e+00) (-1.29980001e-05,0.00000000e+00) + (6.26670581e-06,0.00000000e+00) (-3.70170118e-05,0.00000000e+00) (6.31305931e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-3.69408782e-05,0.00000000e+00) (6.29343260e-06,0.00000000e+00) + (4.31028953e-08,0.00000000e+00) (6.90357174e-06,0.00000000e+00) (1.80639209e-06,0.00000000e+00) (-7.88203381e-06,0.00000000e+00) (5.09555824e-06,0.00000000e+00) (-8.89742478e-06,0.00000000e+00) + (5.83066443e-08,0.00000000e+00) (6.72553676e-06,0.00000000e+00) (1.74313761e-06,0.00000000e+00) (-7.50439888e-06,0.00000000e+00) (5.11665182e-06,0.00000000e+00) (-8.93386766e-06,0.00000000e+00) + (1.05542541e-06,0.00000000e+00) (-6.31305931e-06,0.00000000e+00) (4.05171068e-07,0.00000000e+00) (1.05211698e-06,0.00000000e+00) (-6.29343260e-06,0.00000000e+00) (4.00708324e-07,0.00000000e+00) + (-4.13508743e-08,0.00000000e+00) (-4.13060828e-08,0.00000000e+00) (-7.46564046e-08,0.00000000e+00) (-1.19573370e-05,0.00000000e+00) (-3.12876288e-06,0.00000000e+00) (1.36520830e-05,0.00000000e+00) + (-8.89742478e-06,0.00000000e+00) (1.53694194e-05,0.00000000e+00) (-1.00990070e-07,0.00000000e+00) (-1.16489714e-05,0.00000000e+00) (-3.01920291e-06,0.00000000e+00) (1.29980001e-05,0.00000000e+00) + (-8.93386766e-06,0.00000000e+00) (1.54325936e-05,0.00000000e+00) (1.05542541e-06,0.00000000e+00) (-6.31305931e-06,0.00000000e+00) (4.05171068e-07,0.00000000e+00) (1.05211698e-06,0.00000000e+00) + (-6.29343260e-06,0.00000000e+00) (4.00708324e-07,0.00000000e+00) + # CSR column indices + 0 2 6 12 16 22 1 3 7 13 17 23 0 2 6 12 + 16 22 1 3 7 13 17 23 4 10 18 5 11 19 0 2 + 6 12 16 22 1 3 7 13 17 23 8 14 24 9 15 25 + 4 10 18 5 11 19 0 2 6 12 16 22 1 3 7 13 + 17 23 8 14 24 9 15 25 0 2 6 12 16 22 1 3 + 7 13 17 23 4 10 18 5 11 19 20 21 0 2 6 12 + 16 22 1 3 7 13 17 23 8 14 24 9 15 25 + # CSR row pointers + 0 6 12 18 24 27 30 36 42 45 48 51 54 60 66 69 + 72 78 84 87 90 91 92 98 104 107 110 + + 0 -1 0 110 + # CSR values + (-1.47976072e-06,0.00000000e+00) (2.01455609e-05,0.00000000e+00) (6.95966590e-06,0.00000000e+00) (-4.02027912e-05,0.00000000e+00) (4.31028953e-08,0.00000000e+00) (7.46564046e-08,0.00000000e+00) + (-1.47056509e-06,0.00000000e+00) (2.00446165e-05,0.00000000e+00) (6.92114277e-06,0.00000000e+00) (-3.99760504e-05,0.00000000e+00) (5.83066443e-08,0.00000000e+00) (1.00990070e-07,0.00000000e+00) + (2.01455609e-05,0.00000000e+00) (-2.65586527e-04,0.00000000e+00) (-9.08733136e-05,0.00000000e+00) (5.31987537e-04,0.00000000e+00) (6.90357174e-06,0.00000000e+00) (1.19573370e-05,0.00000000e+00) + (2.00446165e-05,0.00000000e+00) (-2.64508894e-04,0.00000000e+00) (-9.04490325e-05,0.00000000e+00) (5.29505235e-04,0.00000000e+00) (6.72553676e-06,0.00000000e+00) (1.16489714e-05,0.00000000e+00) + (-1.06145692e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (-1.05542541e-06,0.00000000e+00) (-1.05923721e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-1.05211698e-06,0.00000000e+00) + (-1.06145692e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (-1.05542541e-06,0.00000000e+00) (-1.05923721e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-1.05211698e-06,0.00000000e+00) + (-6.95966590e-06,0.00000000e+00) (9.08733136e-05,0.00000000e+00) (3.23601662e-05,0.00000000e+00) (-1.86573401e-04,0.00000000e+00) (-1.80639209e-06,0.00000000e+00) (-3.12876288e-06,0.00000000e+00) + (-6.92114277e-06,0.00000000e+00) (9.04490325e-05,0.00000000e+00) (3.21989084e-05,0.00000000e+00) (-1.85623394e-04,0.00000000e+00) (-1.74313761e-06,0.00000000e+00) (-3.01920291e-06,0.00000000e+00) + (6.26670581e-06,0.00000000e+00) (-3.70170118e-05,0.00000000e+00) (6.31305931e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-3.69408782e-05,0.00000000e+00) (6.29343260e-06,0.00000000e+00) + (6.26670581e-06,0.00000000e+00) (-3.70170118e-05,0.00000000e+00) (6.31305931e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-3.69408782e-05,0.00000000e+00) (6.29343260e-06,0.00000000e+00) + (4.02027912e-05,0.00000000e+00) (-5.31987537e-04,0.00000000e+00) (-1.86573401e-04,0.00000000e+00) (1.07914441e-03,0.00000000e+00) (7.88203381e-06,0.00000000e+00) (1.36520830e-05,0.00000000e+00) + (3.99760504e-05,0.00000000e+00) (-5.29505235e-04,0.00000000e+00) (-1.85623394e-04,0.00000000e+00) (1.07355549e-03,0.00000000e+00) (7.50439888e-06,0.00000000e+00) (1.29980001e-05,0.00000000e+00) + (4.31028953e-08,0.00000000e+00) (6.90357174e-06,0.00000000e+00) (1.80639209e-06,0.00000000e+00) (-7.88203381e-06,0.00000000e+00) (5.09555824e-06,0.00000000e+00) (8.89742478e-06,0.00000000e+00) + (5.83066443e-08,0.00000000e+00) (6.72553676e-06,0.00000000e+00) (1.74313761e-06,0.00000000e+00) (-7.50439888e-06,0.00000000e+00) (5.11665182e-06,0.00000000e+00) (8.93386766e-06,0.00000000e+00) + (-4.13508743e-08,0.00000000e+00) (-4.13060828e-08,0.00000000e+00) (1.05542541e-06,0.00000000e+00) (-6.31305931e-06,0.00000000e+00) (4.05171068e-07,0.00000000e+00) (1.05211698e-06,0.00000000e+00) + (-6.29343260e-06,0.00000000e+00) (4.00708324e-07,0.00000000e+00) (7.46564046e-08,0.00000000e+00) (1.19573370e-05,0.00000000e+00) (3.12876288e-06,0.00000000e+00) (-1.36520830e-05,0.00000000e+00) + (8.89742478e-06,0.00000000e+00) (1.53694194e-05,0.00000000e+00) (1.00990070e-07,0.00000000e+00) (1.16489714e-05,0.00000000e+00) (3.01920291e-06,0.00000000e+00) (-1.29980001e-05,0.00000000e+00) + (8.93386766e-06,0.00000000e+00) (1.54325936e-05,0.00000000e+00) (1.05542541e-06,0.00000000e+00) (-6.31305931e-06,0.00000000e+00) (4.05171068e-07,0.00000000e+00) (1.05211698e-06,0.00000000e+00) + (-6.29343260e-06,0.00000000e+00) (4.00708324e-07,0.00000000e+00) + # CSR column indices + 0 2 8 14 16 22 1 3 9 15 17 23 0 2 8 14 + 16 22 1 3 9 15 17 23 4 10 20 5 11 21 6 12 + 24 7 13 25 0 2 8 14 16 22 1 3 9 15 17 23 + 4 10 20 5 11 21 6 12 24 7 13 25 0 2 8 14 + 16 22 1 3 9 15 17 23 0 2 8 14 16 22 1 3 + 9 15 17 23 18 19 4 10 20 5 11 21 0 2 8 14 + 16 22 1 3 9 15 17 23 6 12 24 7 13 25 + # CSR row pointers + 0 6 12 18 24 27 30 33 36 42 48 51 54 57 60 66 + 72 78 84 85 86 89 92 98 104 107 110 + + 0 0 -1 90 + # CSR values + (-1.47976072e-06,0.00000000e+00) (2.01455609e-05,0.00000000e+00) (-6.95966590e-06,0.00000000e+00) (4.02027912e-05,0.00000000e+00) (-8.62057905e-08,0.00000000e+00) (-1.47056509e-06,0.00000000e+00) + (2.00446165e-05,0.00000000e+00) (-6.92114277e-06,0.00000000e+00) (3.99760504e-05,0.00000000e+00) (-1.16613289e-07,0.00000000e+00) (2.01455609e-05,0.00000000e+00) (-2.65586527e-04,0.00000000e+00) + (9.08733136e-05,0.00000000e+00) (-5.31987537e-04,0.00000000e+00) (-1.38071435e-05,0.00000000e+00) (2.00446165e-05,0.00000000e+00) (-2.64508894e-04,0.00000000e+00) (9.04490325e-05,0.00000000e+00) + (-5.29505235e-04,0.00000000e+00) (-1.34510735e-05,0.00000000e+00) (6.95966590e-06,0.00000000e+00) (-9.08733136e-05,0.00000000e+00) (3.23601662e-05,0.00000000e+00) (-1.86573401e-04,0.00000000e+00) + (-3.61278419e-06,0.00000000e+00) (6.92114277e-06,0.00000000e+00) (-9.04490325e-05,0.00000000e+00) (3.21989084e-05,0.00000000e+00) (-1.85623394e-04,0.00000000e+00) (-3.48627523e-06,0.00000000e+00) + (-1.06145692e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (1.05542541e-06,0.00000000e+00) (-1.05923721e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (1.05211698e-06,0.00000000e+00) + (-1.06145692e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (1.05542541e-06,0.00000000e+00) (-1.05923721e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (1.05211698e-06,0.00000000e+00) + (-4.02027912e-05,0.00000000e+00) (5.31987537e-04,0.00000000e+00) (-1.86573401e-04,0.00000000e+00) (1.07914441e-03,0.00000000e+00) (1.57640676e-05,0.00000000e+00) (-3.99760504e-05,0.00000000e+00) + (5.29505235e-04,0.00000000e+00) (-1.85623394e-04,0.00000000e+00) (1.07355549e-03,0.00000000e+00) (1.50087978e-05,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (-3.70170118e-05,0.00000000e+00) + (-6.31305931e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-3.69408782e-05,0.00000000e+00) (-6.29343260e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (-3.70170118e-05,0.00000000e+00) + (-6.31305931e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-3.69408782e-05,0.00000000e+00) (-6.29343260e-06,0.00000000e+00) (-8.62057905e-08,0.00000000e+00) (-1.38071435e-05,0.00000000e+00) + (3.61278419e-06,0.00000000e+00) (-1.57640676e-05,0.00000000e+00) (2.05063500e-05,0.00000000e+00) (-1.16613289e-07,0.00000000e+00) (-1.34510735e-05,0.00000000e+00) (3.48627523e-06,0.00000000e+00) + (-1.50087978e-05,0.00000000e+00) (2.05905645e-05,0.00000000e+00) (-1.05542541e-06,0.00000000e+00) (6.31305931e-06,0.00000000e+00) (4.05171068e-07,0.00000000e+00) (-1.05211698e-06,0.00000000e+00) + (6.29343260e-06,0.00000000e+00) (4.00708324e-07,0.00000000e+00) (-1.05542541e-06,0.00000000e+00) (6.31305931e-06,0.00000000e+00) (4.05171068e-07,0.00000000e+00) (-1.05211698e-06,0.00000000e+00) + (6.29343260e-06,0.00000000e+00) (4.00708324e-07,0.00000000e+00) (-4.13723501e-08,0.00000000e+00) (-4.13190738e-08,0.00000000e+00) (-4.13508743e-08,0.00000000e+00) (-4.13060828e-08,0.00000000e+00) + # CSR column indices + 0 2 4 10 16 1 3 5 11 17 0 2 4 10 16 1 + 3 5 11 17 0 2 4 10 16 1 3 5 11 17 6 12 + 18 7 13 19 8 14 20 9 15 21 0 2 4 10 16 1 + 3 5 11 17 6 12 18 7 13 19 8 14 20 9 15 21 + 0 2 4 10 16 1 3 5 11 17 6 12 18 7 13 19 + 8 14 20 9 15 21 22 23 24 25 + # CSR row pointers + 0 5 10 15 20 25 30 33 36 39 42 47 52 55 58 61 + 64 69 74 77 80 83 86 87 88 89 90 + + 0 0 0 42 + # CSR values + (-1.04159899e+00,0.00000000e+00) (7.40074032e-03,0.00000000e+00) (-8.22356629e-01,0.00000000e+00) (6.26896473e-02,0.00000000e+00) (7.40074032e-03,0.00000000e+00) (5.76090045e-01,0.00000000e+00) + (6.26896473e-02,0.00000000e+00) (6.74226610e-01,0.00000000e+00) (-4.13230460e-01,0.00000000e+00) (5.03213467e-02,0.00000000e+00) (-1.92080454e-01,0.00000000e+00) (1.42216045e-01,0.00000000e+00) + (-4.13230460e-01,0.00000000e+00) (5.03213467e-02,0.00000000e+00) (-1.92080454e-01,0.00000000e+00) (1.42216045e-01,0.00000000e+00) (-4.13230460e-01,0.00000000e+00) (5.03213467e-02,0.00000000e+00) + (-1.92080454e-01,0.00000000e+00) (1.42216045e-01,0.00000000e+00) (5.03213467e-02,0.00000000e+00) (9.02715587e-01,0.00000000e+00) (1.42216045e-01,0.00000000e+00) (1.07527400e+00,0.00000000e+00) + (5.03213467e-02,0.00000000e+00) (9.02715587e-01,0.00000000e+00) (1.42216045e-01,0.00000000e+00) (1.07527400e+00,0.00000000e+00) (5.03213467e-02,0.00000000e+00) (9.02715587e-01,0.00000000e+00) + (1.42216045e-01,0.00000000e+00) (1.07527400e+00,0.00000000e+00) (1.64694377e+00,0.00000000e+00) (1.82086375e+00,0.00000000e+00) (1.64685584e+00,0.00000000e+00) (1.82127701e+00,0.00000000e+00) + (1.64685584e+00,0.00000000e+00) (1.82127701e+00,0.00000000e+00) (1.64694377e+00,0.00000000e+00) (1.82086375e+00,0.00000000e+00) (1.64685584e+00,0.00000000e+00) (1.82127701e+00,0.00000000e+00) + # CSR column indices + 0 2 1 3 0 2 1 3 4 10 5 11 6 12 7 13 + 8 14 9 15 4 10 5 11 6 12 7 13 8 14 9 15 + 16 17 18 19 20 21 22 23 24 25 + # CSR row pointers + 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 + 32 33 34 35 36 37 38 39 40 41 42 + + 0 0 1 90 + # CSR values + (-1.47976072e-06,0.00000000e+00) (2.01455609e-05,0.00000000e+00) (6.95966590e-06,0.00000000e+00) (-4.02027912e-05,0.00000000e+00) (-8.62057905e-08,0.00000000e+00) (-1.47056509e-06,0.00000000e+00) + (2.00446165e-05,0.00000000e+00) (6.92114277e-06,0.00000000e+00) (-3.99760504e-05,0.00000000e+00) (-1.16613289e-07,0.00000000e+00) (2.01455609e-05,0.00000000e+00) (-2.65586527e-04,0.00000000e+00) + (-9.08733136e-05,0.00000000e+00) (5.31987537e-04,0.00000000e+00) (-1.38071435e-05,0.00000000e+00) (2.00446165e-05,0.00000000e+00) (-2.64508894e-04,0.00000000e+00) (-9.04490325e-05,0.00000000e+00) + (5.29505235e-04,0.00000000e+00) (-1.34510735e-05,0.00000000e+00) (-6.95966590e-06,0.00000000e+00) (9.08733136e-05,0.00000000e+00) (3.23601662e-05,0.00000000e+00) (-1.86573401e-04,0.00000000e+00) + (3.61278419e-06,0.00000000e+00) (-6.92114277e-06,0.00000000e+00) (9.04490325e-05,0.00000000e+00) (3.21989084e-05,0.00000000e+00) (-1.85623394e-04,0.00000000e+00) (3.48627523e-06,0.00000000e+00) + (-1.06145692e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (-1.05542541e-06,0.00000000e+00) (-1.05923721e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-1.05211698e-06,0.00000000e+00) + (-1.06145692e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (-1.05542541e-06,0.00000000e+00) (-1.05923721e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-1.05211698e-06,0.00000000e+00) + (4.02027912e-05,0.00000000e+00) (-5.31987537e-04,0.00000000e+00) (-1.86573401e-04,0.00000000e+00) (1.07914441e-03,0.00000000e+00) (-1.57640676e-05,0.00000000e+00) (3.99760504e-05,0.00000000e+00) + (-5.29505235e-04,0.00000000e+00) (-1.85623394e-04,0.00000000e+00) (1.07355549e-03,0.00000000e+00) (-1.50087978e-05,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (-3.70170118e-05,0.00000000e+00) + (6.31305931e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-3.69408782e-05,0.00000000e+00) (6.29343260e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (-3.70170118e-05,0.00000000e+00) + (6.31305931e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-3.69408782e-05,0.00000000e+00) (6.29343260e-06,0.00000000e+00) (-8.62057905e-08,0.00000000e+00) (-1.38071435e-05,0.00000000e+00) + (-3.61278419e-06,0.00000000e+00) (1.57640676e-05,0.00000000e+00) (2.05063500e-05,0.00000000e+00) (-1.16613289e-07,0.00000000e+00) (-1.34510735e-05,0.00000000e+00) (-3.48627523e-06,0.00000000e+00) + (1.50087978e-05,0.00000000e+00) (2.05905645e-05,0.00000000e+00) (1.05542541e-06,0.00000000e+00) (-6.31305931e-06,0.00000000e+00) (4.05171068e-07,0.00000000e+00) (1.05211698e-06,0.00000000e+00) + (-6.29343260e-06,0.00000000e+00) (4.00708324e-07,0.00000000e+00) (1.05542541e-06,0.00000000e+00) (-6.31305931e-06,0.00000000e+00) (4.05171068e-07,0.00000000e+00) (1.05211698e-06,0.00000000e+00) + (-6.29343260e-06,0.00000000e+00) (4.00708324e-07,0.00000000e+00) (-4.13723501e-08,0.00000000e+00) (-4.13190738e-08,0.00000000e+00) (-4.13508743e-08,0.00000000e+00) (-4.13060828e-08,0.00000000e+00) + # CSR column indices + 0 2 4 10 16 1 3 5 11 17 0 2 4 10 16 1 + 3 5 11 17 0 2 4 10 16 1 3 5 11 17 6 12 + 18 7 13 19 8 14 20 9 15 21 0 2 4 10 16 1 + 3 5 11 17 6 12 18 7 13 19 8 14 20 9 15 21 + 0 2 4 10 16 1 3 5 11 17 6 12 18 7 13 19 + 8 14 20 9 15 21 22 23 24 25 + # CSR row pointers + 0 5 10 15 20 25 30 33 36 39 42 47 52 55 58 61 + 64 69 74 77 80 83 86 87 88 89 90 + + 0 1 0 110 + # CSR values + (-1.47976072e-06,0.00000000e+00) (2.01455609e-05,0.00000000e+00) (-6.95966590e-06,0.00000000e+00) (4.02027912e-05,0.00000000e+00) (4.31028953e-08,0.00000000e+00) (7.46564046e-08,0.00000000e+00) + (-1.47056509e-06,0.00000000e+00) (2.00446165e-05,0.00000000e+00) (-6.92114277e-06,0.00000000e+00) (3.99760504e-05,0.00000000e+00) (5.83066443e-08,0.00000000e+00) (1.00990070e-07,0.00000000e+00) + (2.01455609e-05,0.00000000e+00) (-2.65586527e-04,0.00000000e+00) (9.08733136e-05,0.00000000e+00) (-5.31987537e-04,0.00000000e+00) (6.90357174e-06,0.00000000e+00) (1.19573370e-05,0.00000000e+00) + (2.00446165e-05,0.00000000e+00) (-2.64508894e-04,0.00000000e+00) (9.04490325e-05,0.00000000e+00) (-5.29505235e-04,0.00000000e+00) (6.72553676e-06,0.00000000e+00) (1.16489714e-05,0.00000000e+00) + (-1.06145692e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (1.05542541e-06,0.00000000e+00) (-1.05923721e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (1.05211698e-06,0.00000000e+00) + (-1.06145692e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (1.05542541e-06,0.00000000e+00) (-1.05923721e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (1.05211698e-06,0.00000000e+00) + (6.95966590e-06,0.00000000e+00) (-9.08733136e-05,0.00000000e+00) (3.23601662e-05,0.00000000e+00) (-1.86573401e-04,0.00000000e+00) (1.80639209e-06,0.00000000e+00) (3.12876288e-06,0.00000000e+00) + (6.92114277e-06,0.00000000e+00) (-9.04490325e-05,0.00000000e+00) (3.21989084e-05,0.00000000e+00) (-1.85623394e-04,0.00000000e+00) (1.74313761e-06,0.00000000e+00) (3.01920291e-06,0.00000000e+00) + (6.26670581e-06,0.00000000e+00) (-3.70170118e-05,0.00000000e+00) (-6.31305931e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-3.69408782e-05,0.00000000e+00) (-6.29343260e-06,0.00000000e+00) + (6.26670581e-06,0.00000000e+00) (-3.70170118e-05,0.00000000e+00) (-6.31305931e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-3.69408782e-05,0.00000000e+00) (-6.29343260e-06,0.00000000e+00) + (-4.02027912e-05,0.00000000e+00) (5.31987537e-04,0.00000000e+00) (-1.86573401e-04,0.00000000e+00) (1.07914441e-03,0.00000000e+00) (-7.88203381e-06,0.00000000e+00) (-1.36520830e-05,0.00000000e+00) + (-3.99760504e-05,0.00000000e+00) (5.29505235e-04,0.00000000e+00) (-1.85623394e-04,0.00000000e+00) (1.07355549e-03,0.00000000e+00) (-7.50439888e-06,0.00000000e+00) (-1.29980001e-05,0.00000000e+00) + (4.31028953e-08,0.00000000e+00) (6.90357174e-06,0.00000000e+00) (-1.80639209e-06,0.00000000e+00) (7.88203381e-06,0.00000000e+00) (5.09555824e-06,0.00000000e+00) (8.89742478e-06,0.00000000e+00) + (5.83066443e-08,0.00000000e+00) (6.72553676e-06,0.00000000e+00) (-1.74313761e-06,0.00000000e+00) (7.50439888e-06,0.00000000e+00) (5.11665182e-06,0.00000000e+00) (8.93386766e-06,0.00000000e+00) + (-4.13508743e-08,0.00000000e+00) (-4.13060828e-08,0.00000000e+00) (-1.05542541e-06,0.00000000e+00) (6.31305931e-06,0.00000000e+00) (4.05171068e-07,0.00000000e+00) (-1.05211698e-06,0.00000000e+00) + (6.29343260e-06,0.00000000e+00) (4.00708324e-07,0.00000000e+00) (7.46564046e-08,0.00000000e+00) (1.19573370e-05,0.00000000e+00) (-3.12876288e-06,0.00000000e+00) (1.36520830e-05,0.00000000e+00) + (8.89742478e-06,0.00000000e+00) (1.53694194e-05,0.00000000e+00) (1.00990070e-07,0.00000000e+00) (1.16489714e-05,0.00000000e+00) (-3.01920291e-06,0.00000000e+00) (1.29980001e-05,0.00000000e+00) + (8.93386766e-06,0.00000000e+00) (1.54325936e-05,0.00000000e+00) (-1.05542541e-06,0.00000000e+00) (6.31305931e-06,0.00000000e+00) (4.05171068e-07,0.00000000e+00) (-1.05211698e-06,0.00000000e+00) + (6.29343260e-06,0.00000000e+00) (4.00708324e-07,0.00000000e+00) + # CSR column indices + 0 2 8 14 16 22 1 3 9 15 17 23 0 2 8 14 + 16 22 1 3 9 15 17 23 4 10 20 5 11 21 6 12 + 24 7 13 25 0 2 8 14 16 22 1 3 9 15 17 23 + 4 10 20 5 11 21 6 12 24 7 13 25 0 2 8 14 + 16 22 1 3 9 15 17 23 0 2 8 14 16 22 1 3 + 9 15 17 23 18 19 4 10 20 5 11 21 0 2 8 14 + 16 22 1 3 9 15 17 23 6 12 24 7 13 25 + # CSR row pointers + 0 6 12 18 24 27 30 33 36 42 48 51 54 57 60 66 + 72 78 84 85 86 89 92 98 104 107 110 + + 1 0 0 110 + # CSR values + (-1.47976072e-06,0.00000000e+00) (2.01455609e-05,0.00000000e+00) (-6.95966590e-06,0.00000000e+00) (4.02027912e-05,0.00000000e+00) (4.31028953e-08,0.00000000e+00) (-7.46564046e-08,0.00000000e+00) + (-1.47056509e-06,0.00000000e+00) (2.00446165e-05,0.00000000e+00) (-6.92114277e-06,0.00000000e+00) (3.99760504e-05,0.00000000e+00) (5.83066443e-08,0.00000000e+00) (-1.00990070e-07,0.00000000e+00) + (2.01455609e-05,0.00000000e+00) (-2.65586527e-04,0.00000000e+00) (9.08733136e-05,0.00000000e+00) (-5.31987537e-04,0.00000000e+00) (6.90357174e-06,0.00000000e+00) (-1.19573370e-05,0.00000000e+00) + (2.00446165e-05,0.00000000e+00) (-2.64508894e-04,0.00000000e+00) (9.04490325e-05,0.00000000e+00) (-5.29505235e-04,0.00000000e+00) (6.72553676e-06,0.00000000e+00) (-1.16489714e-05,0.00000000e+00) + (-1.06145692e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (1.05542541e-06,0.00000000e+00) (-1.05923721e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (1.05211698e-06,0.00000000e+00) + (6.95966590e-06,0.00000000e+00) (-9.08733136e-05,0.00000000e+00) (3.23601662e-05,0.00000000e+00) (-1.86573401e-04,0.00000000e+00) (1.80639209e-06,0.00000000e+00) (-3.12876288e-06,0.00000000e+00) + (6.92114277e-06,0.00000000e+00) (-9.04490325e-05,0.00000000e+00) (3.21989084e-05,0.00000000e+00) (-1.85623394e-04,0.00000000e+00) (1.74313761e-06,0.00000000e+00) (-3.01920291e-06,0.00000000e+00) + (-1.06145692e-06,0.00000000e+00) (6.26670581e-06,0.00000000e+00) (1.05542541e-06,0.00000000e+00) (-1.05923721e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (1.05211698e-06,0.00000000e+00) + (6.26670581e-06,0.00000000e+00) (-3.70170118e-05,0.00000000e+00) (-6.31305931e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-3.69408782e-05,0.00000000e+00) (-6.29343260e-06,0.00000000e+00) + (-4.02027912e-05,0.00000000e+00) (5.31987537e-04,0.00000000e+00) (-1.86573401e-04,0.00000000e+00) (1.07914441e-03,0.00000000e+00) (-7.88203381e-06,0.00000000e+00) (1.36520830e-05,0.00000000e+00) + (-3.99760504e-05,0.00000000e+00) (5.29505235e-04,0.00000000e+00) (-1.85623394e-04,0.00000000e+00) (1.07355549e-03,0.00000000e+00) (-7.50439888e-06,0.00000000e+00) (1.29980001e-05,0.00000000e+00) + (6.26670581e-06,0.00000000e+00) (-3.70170118e-05,0.00000000e+00) (-6.31305931e-06,0.00000000e+00) (6.25369487e-06,0.00000000e+00) (-3.69408782e-05,0.00000000e+00) (-6.29343260e-06,0.00000000e+00) + (4.31028953e-08,0.00000000e+00) (6.90357174e-06,0.00000000e+00) (-1.80639209e-06,0.00000000e+00) (7.88203381e-06,0.00000000e+00) (5.09555824e-06,0.00000000e+00) (-8.89742478e-06,0.00000000e+00) + (5.83066443e-08,0.00000000e+00) (6.72553676e-06,0.00000000e+00) (-1.74313761e-06,0.00000000e+00) (7.50439888e-06,0.00000000e+00) (5.11665182e-06,0.00000000e+00) (-8.93386766e-06,0.00000000e+00) + (-1.05542541e-06,0.00000000e+00) (6.31305931e-06,0.00000000e+00) (4.05171068e-07,0.00000000e+00) (-1.05211698e-06,0.00000000e+00) (6.29343260e-06,0.00000000e+00) (4.00708324e-07,0.00000000e+00) + (-4.13508743e-08,0.00000000e+00) (-4.13060828e-08,0.00000000e+00) (-7.46564046e-08,0.00000000e+00) (-1.19573370e-05,0.00000000e+00) (3.12876288e-06,0.00000000e+00) (-1.36520830e-05,0.00000000e+00) + (-8.89742478e-06,0.00000000e+00) (1.53694194e-05,0.00000000e+00) (-1.00990070e-07,0.00000000e+00) (-1.16489714e-05,0.00000000e+00) (3.01920291e-06,0.00000000e+00) (-1.29980001e-05,0.00000000e+00) + (-8.93386766e-06,0.00000000e+00) (1.54325936e-05,0.00000000e+00) (-1.05542541e-06,0.00000000e+00) (6.31305931e-06,0.00000000e+00) (4.05171068e-07,0.00000000e+00) (-1.05211698e-06,0.00000000e+00) + (6.29343260e-06,0.00000000e+00) (4.00708324e-07,0.00000000e+00) + # CSR column indices + 0 2 6 12 16 22 1 3 7 13 17 23 0 2 6 12 + 16 22 1 3 7 13 17 23 4 10 18 5 11 19 0 2 + 6 12 16 22 1 3 7 13 17 23 8 14 24 9 15 25 + 4 10 18 5 11 19 0 2 6 12 16 22 1 3 7 13 + 17 23 8 14 24 9 15 25 0 2 6 12 16 22 1 3 + 7 13 17 23 4 10 18 5 11 19 20 21 0 2 6 12 + 16 22 1 3 7 13 17 23 8 14 24 9 15 25 + # CSR row pointers + 0 6 12 18 24 27 30 36 42 45 48 51 54 60 66 69 + 72 78 84 87 90 91 92 98 104 107 110 + diff --git a/tests/03_NAO_multik/scf_out_hsr_spin4/result.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/result.ref index 7ecb90aeeb..a48c54d4df 100644 --- a/tests/03_NAO_multik/scf_out_hsr_spin4/result.ref +++ b/tests/03_NAO_multik/scf_out_hsr_spin4/result.ref @@ -1,7 +1,6 @@ -etotref -147.1491473781199 -etotperatomref -147.1491473781 -CompareH_pass 0 -CompareS_pass 0 +etotref -147.1596190969566 +etotperatomref -147.1596190970 +CompareHR_pass 0 CompareSR_pass 0 ComparerR_pass 0 -totaltimeref 4.94 +totaltimeref 5.38 diff --git a/tests/03_NAO_multik/scf_out_hsr_spin4/rr.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/rr.csr.ref index c1d7cedbcb..e735fc0944 100644 --- a/tests/03_NAO_multik/scf_out_hsr_spin4/rr.csr.ref +++ b/tests/03_NAO_multik/scf_out_hsr_spin4/rr.csr.ref @@ -1,6 +1,45 @@ STEP: 0 Matrix Dimension of r(R): 26 -Matrix number of r(R): 1 +Matrix number of r(R): 7 +-1 0 0 +110 + -2.32010157e-06 2.49485414e-05 9.69699980e-06 -5.68747134e-05 -3.97135739e-06 6.87859277e-06 -2.32010157e-06 2.49485414e-05 9.69699980e-06 -5.68747134e-05 -3.97135739e-06 6.87859277e-06 2.48034530e-05 -2.62895682e-04 -1.03734716e-04 6.06952477e-04 4.40914173e-05 -7.63685749e-05 2.48034530e-05 -2.62895682e-04 -1.03734716e-04 6.06952477e-04 4.40914173e-05 -7.63685749e-05 -6.29881023e-07 3.65667429e-06 -1.02737332e-06 -6.29881023e-07 3.65667429e-06 -1.02737332e-06 -9.69684545e-06 1.04358805e-04 4.05610564e-05 -2.37867587e-04 -1.65594246e-05 2.86817647e-05 -9.69684545e-06 1.04358805e-04 4.05610564e-05 -2.37867587e-04 -1.65594246e-05 2.86817647e-05 -6.29881023e-07 3.65667429e-06 -1.02737332e-06 -6.29881023e-07 3.65667429e-06 -1.02737332e-06 3.65343268e-06 -2.12018516e-05 5.97995214e-06 3.65343268e-06 -2.12018516e-05 5.97995214e-06 5.68162140e-05 -6.09956395e-04 -2.37619821e-04 1.39307592e-03 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3.97135739e-06 6.87859277e-06 2.32010157e-06 -2.49485414e-05 9.69699980e-06 -5.68747134e-05 3.97135739e-06 6.87859277e-06 -2.48034530e-05 2.62895682e-04 -1.03734716e-04 6.06952477e-04 -4.40914173e-05 -7.63685749e-05 -2.48034530e-05 2.62895682e-04 -1.03734716e-04 6.06952477e-04 -4.40914173e-05 -7.63685749e-05 6.29881023e-07 -3.65667429e-06 -1.02737332e-06 6.29881023e-07 -3.65667429e-06 -1.02737332e-06 6.29881023e-07 -3.65667429e-06 -1.02737332e-06 6.29881023e-07 -3.65667429e-06 -1.02737332e-06 -9.69684545e-06 1.04358805e-04 -4.05610564e-05 2.37867587e-04 -1.65594246e-05 -2.86817647e-05 -9.69684545e-06 1.04358805e-04 -4.05610564e-05 2.37867587e-04 -1.65594246e-05 -2.86817647e-05 -3.65343268e-06 2.12018516e-05 5.97995214e-06 -3.65343268e-06 2.12018516e-05 5.97995214e-06 -3.65343268e-06 2.12018516e-05 5.97995214e-06 -3.65343268e-06 2.12018516e-05 5.97995214e-06 5.68162140e-05 -6.09956395e-04 2.37619821e-04 -1.39307592e-03 9.77010792e-05 1.69223233e-04 5.68162140e-05 -6.09956395e-04 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98 104 107 110 +84 + 1.51834118e-07 -8.81125374e-07 -2.48618618e-07 1.51834118e-07 -8.81125374e-07 -2.48618618e-07 -1.53130114e-06 8.87063749e-06 2.54649924e-06 -1.53130114e-06 8.87063749e-06 2.54649924e-06 1.51834017e-07 -1.53130036e-06 6.29880997e-07 -3.65343256e-06 2.79693662e-07 5.10825473e-07 1.51834017e-07 -1.53130036e-06 6.29880997e-07 -3.65343256e-06 2.79693662e-07 5.10825473e-07 -1.31909199e-08 -1.31909199e-08 -6.29881023e-07 3.65667429e-06 1.02737332e-06 -6.29881023e-07 3.65667429e-06 1.02737332e-06 -8.81124931e-07 8.87063391e-06 -3.65667416e-06 2.12018510e-05 -1.63049198e-06 -2.97611422e-06 -8.81124931e-07 8.87063391e-06 -3.65667416e-06 2.12018510e-05 -1.63049198e-06 -2.97611422e-06 7.60096393e-08 7.60096393e-08 3.65343268e-06 -2.12018516e-05 -5.97995214e-06 3.65343268e-06 -2.12018516e-05 -5.97995214e-06 2.79693904e-07 -1.63049315e-06 -4.40725487e-07 2.79693904e-07 -1.63049315e-06 -4.40725487e-07 -1.31909349e-08 7.60096793e-08 2.27284941e-08 -1.31909349e-08 7.60096793e-08 2.27284941e-08 2.48619432e-07 -2.54650519e-06 1.02737238e-06 -5.97994780e-06 4.40727631e-07 8.08819528e-07 2.48619432e-07 -2.54650519e-06 1.02737238e-06 -5.97994780e-06 4.40727631e-07 8.08819528e-07 5.10825922e-07 -2.97611634e-06 -8.08815924e-07 5.10825922e-07 -2.97611634e-06 -8.08815924e-07 -2.27284395e-08 -2.27284395e-08 + 4 10 20 5 11 21 4 10 20 5 11 21 0 2 8 14 16 22 1 3 9 15 17 23 18 19 4 10 20 5 11 21 0 2 8 14 16 22 1 3 9 15 17 23 18 19 4 10 20 5 11 21 4 10 20 5 11 21 6 12 24 7 13 25 0 2 8 14 16 22 1 3 9 15 17 23 4 10 20 5 11 21 18 19 + 0 3 6 9 12 18 24 25 26 29 32 38 44 45 46 49 52 55 58 61 64 70 76 79 82 83 84 +1 0 0 +110 + 2.32010157e-06 -2.49485414e-05 9.69699980e-06 -5.68747134e-05 3.97135739e-06 -6.87859277e-06 2.32010157e-06 -2.49485414e-05 9.69699980e-06 -5.68747134e-05 3.97135739e-06 -6.87859277e-06 -2.48034530e-05 2.62895682e-04 -1.03734716e-04 6.06952477e-04 -4.40914173e-05 7.63685749e-05 -2.48034530e-05 2.62895682e-04 -1.03734716e-04 6.06952477e-04 -4.40914173e-05 7.63685749e-05 6.29881023e-07 -3.65667429e-06 -1.02737332e-06 6.29881023e-07 -3.65667429e-06 -1.02737332e-06 -9.69684545e-06 1.04358805e-04 -4.05610564e-05 2.37867587e-04 -1.65594246e-05 2.86817647e-05 -9.69684545e-06 1.04358805e-04 -4.05610564e-05 2.37867587e-04 -1.65594246e-05 2.86817647e-05 6.29881023e-07 -3.65667429e-06 -1.02737332e-06 6.29881023e-07 -3.65667429e-06 -1.02737332e-06 -3.65343268e-06 2.12018516e-05 5.97995214e-06 -3.65343268e-06 2.12018516e-05 5.97995214e-06 5.68162140e-05 -6.09956395e-04 2.37619821e-04 -1.39307592e-03 9.77010792e-05 -1.69223233e-04 5.68162140e-05 -6.09956395e-04 2.37619821e-04 -1.39307592e-03 9.77010792e-05 -1.69223233e-04 -3.65343268e-06 2.12018516e-05 5.97995214e-06 -3.65343268e-06 2.12018516e-05 5.97995214e-06 4.02771644e-06 -4.49430010e-05 1.68036450e-05 -9.92149655e-05 6.23632138e-06 -1.07622587e-05 4.02771644e-06 -4.49430010e-05 1.68036450e-05 -9.92149655e-05 6.23632138e-06 -1.07622587e-05 1.03484278e-06 -6.02824237e-06 -1.64036034e-06 1.03484278e-06 -6.02824237e-06 -1.64036034e-06 2.27284395e-08 2.27284395e-08 -6.97620951e-06 7.78435611e-05 -2.91047669e-05 1.71845361e-04 -1.07622587e-05 1.86635073e-05 -6.97620951e-06 7.78435611e-05 -2.91047669e-05 1.71845361e-04 -1.07622587e-05 1.86635073e-05 1.03484278e-06 -6.02824237e-06 -1.64036034e-06 1.03484278e-06 -6.02824237e-06 -1.64036034e-06 + 0 2 6 12 16 22 1 3 7 13 17 23 0 2 6 12 16 22 1 3 7 13 17 23 4 10 18 5 11 19 0 2 6 12 16 22 1 3 7 13 17 23 8 14 24 9 15 25 4 10 18 5 11 19 0 2 6 12 16 22 1 3 7 13 17 23 8 14 24 9 15 25 0 2 6 12 16 22 1 3 7 13 17 23 4 10 18 5 11 19 20 21 0 2 6 12 16 22 1 3 7 13 17 23 8 14 24 9 15 25 + 0 6 12 18 24 27 30 36 42 45 48 51 54 60 66 69 72 78 84 87 90 91 92 98 104 107 110 +84 + -1.51834118e-07 8.81125374e-07 2.48618618e-07 -1.51834118e-07 8.81125374e-07 2.48618618e-07 1.53130114e-06 -8.87063749e-06 -2.54649924e-06 1.53130114e-06 -8.87063749e-06 -2.54649924e-06 1.31909199e-08 1.31909199e-08 6.29881023e-07 -3.65667429e-06 -1.02737332e-06 6.29881023e-07 -3.65667429e-06 -1.02737332e-06 -1.51834017e-07 1.53130036e-06 -6.29880997e-07 3.65343256e-06 -3.02541006e-07 4.97634554e-07 -1.51834017e-07 1.53130036e-06 -6.29880997e-07 3.65343256e-06 -3.02541006e-07 4.97634554e-07 -7.60096393e-08 -7.60096393e-08 -3.65343268e-06 2.12018516e-05 5.97995214e-06 -3.65343268e-06 2.12018516e-05 5.97995214e-06 8.81124931e-07 -8.87063391e-06 3.65667416e-06 -2.12018510e-05 1.76214453e-06 -2.90010459e-06 8.81124931e-07 -8.87063391e-06 3.65667416e-06 -2.12018510e-05 1.76214453e-06 -2.90010459e-06 -3.02541273e-07 1.76214578e-06 4.80092394e-07 -3.02541273e-07 1.76214578e-06 4.80092394e-07 2.27284395e-08 2.27284395e-08 1.31909349e-08 -7.60096793e-08 -2.27284941e-08 1.31909349e-08 -7.60096793e-08 -2.27284941e-08 4.97634987e-07 -2.90010667e-06 -7.86087430e-07 4.97634987e-07 -2.90010667e-06 -7.86087430e-07 -2.48619432e-07 2.54650519e-06 -1.02737238e-06 5.97994780e-06 -4.80094443e-07 7.86091089e-07 -2.48619432e-07 2.54650519e-06 -1.02737238e-06 5.97994780e-06 -4.80094443e-07 7.86091089e-07 + 8 14 24 9 15 25 8 14 24 9 15 25 20 21 8 14 24 9 15 25 0 2 6 12 16 22 1 3 7 13 17 23 20 21 8 14 24 9 15 25 0 2 6 12 16 22 1 3 7 13 17 23 8 14 24 9 15 25 20 21 4 10 18 5 11 19 8 14 24 9 15 25 0 2 6 12 16 22 1 3 7 13 17 23 + 0 3 6 9 12 13 14 17 20 26 32 33 34 37 40 46 52 55 58 59 60 63 66 69 72 78 84 +84 + 1.51834118e-07 -8.81125374e-07 -2.48618618e-07 1.51834118e-07 -8.81125374e-07 -2.48618618e-07 -1.53130114e-06 8.87063749e-06 2.54649924e-06 -1.53130114e-06 8.87063749e-06 2.54649924e-06 1.51834017e-07 -1.53130036e-06 6.29880997e-07 -3.65343256e-06 2.79693662e-07 -5.10825473e-07 1.51834017e-07 -1.53130036e-06 6.29880997e-07 -3.65343256e-06 2.79693662e-07 -5.10825473e-07 -6.29881023e-07 3.65667429e-06 1.02737332e-06 -6.29881023e-07 3.65667429e-06 1.02737332e-06 -1.31909199e-08 -1.31909199e-08 -8.81124931e-07 8.87063391e-06 -3.65667416e-06 2.12018510e-05 -1.63049198e-06 2.97611422e-06 -8.81124931e-07 8.87063391e-06 -3.65667416e-06 2.12018510e-05 -1.63049198e-06 2.97611422e-06 3.65343268e-06 -2.12018516e-05 -5.97995214e-06 3.65343268e-06 -2.12018516e-05 -5.97995214e-06 7.60096393e-08 7.60096393e-08 2.79693904e-07 -1.63049315e-06 -4.40725487e-07 2.79693904e-07 -1.63049315e-06 -4.40725487e-07 2.48619432e-07 -2.54650519e-06 1.02737238e-06 -5.97994780e-06 4.40727631e-07 -8.08819528e-07 2.48619432e-07 -2.54650519e-06 1.02737238e-06 -5.97994780e-06 4.40727631e-07 -8.08819528e-07 -1.31909349e-08 7.60096793e-08 2.27284941e-08 -1.31909349e-08 7.60096793e-08 2.27284941e-08 -5.10825922e-07 2.97611634e-06 8.08815924e-07 -5.10825922e-07 2.97611634e-06 8.08815924e-07 -2.27284395e-08 -2.27284395e-08 + 4 10 18 5 11 19 4 10 18 5 11 19 0 2 6 12 16 22 1 3 7 13 17 23 4 10 18 5 11 19 20 21 0 2 6 12 16 22 1 3 7 13 17 23 4 10 18 5 11 19 20 21 4 10 18 5 11 19 0 2 6 12 16 22 1 3 7 13 17 23 8 14 24 9 15 25 4 10 18 5 11 19 20 21 + 0 3 6 9 12 18 24 27 30 31 32 38 44 47 50 51 52 55 58 64 70 73 76 79 82 83 84 diff --git a/tests/03_NAO_multik/scf_out_hsr_spin4/srs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/srs1_nao.csr.ref index 842c12ee33..81fb0f38ff 100644 --- a/tests/03_NAO_multik/scf_out_hsr_spin4/srs1_nao.csr.ref +++ b/tests/03_NAO_multik/scf_out_hsr_spin4/srs1_nao.csr.ref @@ -1,7 +1,228 @@ -STEP: 0 -Matrix Dimension of S(R): 26 -Matrix number of S(R): 1 -0 0 0 26 - (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) - 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 - 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 + --- Ionic Step 1 --- + # print S matrix in real space S(R) + 1 # number of spin directions + 1 # spin index + 26 # number of localized basis + 7 # number of Bravais lattice vector R + + user_defined_lattice + 0.793766 + 10 0 0 + 0 10 0 + 0 0 10 + C + 1 + Direct + 0 0 0 + + #----------------------------------------------------------------------# + # CSR Format # + # The outer loop corresponds to the number of Bravais lattice vectors. # + # The first line contains the index of the Bravais lattice vector # + # (Rx, Ry, Rz), followed by the number of non-zero elements. # + # The subsequent lines consist of three blocks of data, which are # + # values, column indices, row pointers. # + #----------------------------------------------------------------------# + + -1 0 0 110 + # CSR values + (3.09335295e-07,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (-1.29287167e-06,0.00000000e+00) (7.57911973e-06,0.00000000e+00) (5.33236629e-07,0.00000000e+00) (-9.23592934e-07,0.00000000e+00) + (3.09335295e-07,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (-1.29287167e-06,0.00000000e+00) (7.57911973e-06,0.00000000e+00) (5.33236629e-07,0.00000000e+00) (-9.23592934e-07,0.00000000e+00) + (-3.31671389e-06,0.00000000e+00) (3.50521301e-05,0.00000000e+00) (1.38725220e-05,0.00000000e+00) (-8.11252286e-05,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (1.02803552e-05,0.00000000e+00) + (-3.31671389e-06,0.00000000e+00) (3.50521301e-05,0.00000000e+00) (1.38725220e-05,0.00000000e+00) (-8.11252286e-05,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (1.02803552e-05,0.00000000e+00) + (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) + (1.29287167e-06,0.00000000e+00) (-1.38725220e-05,0.00000000e+00) (-5.40788642e-06,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (2.22404921e-06,0.00000000e+00) (-3.85216623e-06,0.00000000e+00) + (1.29287167e-06,0.00000000e+00) (-1.38725220e-05,0.00000000e+00) (-5.40788642e-06,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (2.22404921e-06,0.00000000e+00) (-3.85216623e-06,0.00000000e+00) + (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) + (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) + (-7.57911973e-06,0.00000000e+00) (8.11252286e-05,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-1.85736097e-04,0.00000000e+00) (-1.31269001e-05,0.00000000e+00) (2.27364580e-05,0.00000000e+00) + (-7.57911973e-06,0.00000000e+00) (8.11252286e-05,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-1.85736097e-04,0.00000000e+00) (-1.31269001e-05,0.00000000e+00) (2.27364580e-05,0.00000000e+00) + (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) + (5.33236629e-07,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (-2.22404921e-06,0.00000000e+00) (1.31269001e-05,0.00000000e+00) (8.31405384e-07,0.00000000e+00) (-1.43478739e-06,0.00000000e+00) + (5.33236629e-07,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (-2.22404921e-06,0.00000000e+00) (1.31269001e-05,0.00000000e+00) (8.31405384e-07,0.00000000e+00) (-1.43478739e-06,0.00000000e+00) + (-1.37483119e-07,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) + (3.03049985e-09,0.00000000e+00) (3.03049985e-09,0.00000000e+00) (-9.23592934e-07,0.00000000e+00) (1.02803552e-05,0.00000000e+00) (3.85216623e-06,0.00000000e+00) (-2.27364580e-05,0.00000000e+00) + (-1.43478739e-06,0.00000000e+00) (2.48815515e-06,0.00000000e+00) (-9.23592934e-07,0.00000000e+00) (1.02803552e-05,0.00000000e+00) (3.85216623e-06,0.00000000e+00) (-2.27364580e-05,0.00000000e+00) + (-1.43478739e-06,0.00000000e+00) (2.48815515e-06,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) + (8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) + # CSR column indices + 0 2 6 12 16 22 1 3 7 13 17 23 0 2 6 12 + 16 22 1 3 7 13 17 23 4 10 18 5 11 19 0 2 + 6 12 16 22 1 3 7 13 17 23 8 14 24 9 15 25 + 4 10 18 5 11 19 0 2 6 12 16 22 1 3 7 13 + 17 23 8 14 24 9 15 25 0 2 6 12 16 22 1 3 + 7 13 17 23 4 10 18 5 11 19 20 21 0 2 6 12 + 16 22 1 3 7 13 17 23 8 14 24 9 15 25 + # CSR row pointers + 0 6 12 18 24 27 30 36 42 45 48 51 54 60 66 69 + 72 78 84 87 90 91 92 98 104 107 110 + + 0 -1 0 110 + # CSR values + (3.09335295e-07,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (-1.29287167e-06,0.00000000e+00) (7.57911973e-06,0.00000000e+00) (5.33236629e-07,0.00000000e+00) (9.23592934e-07,0.00000000e+00) + (3.09335295e-07,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (-1.29287167e-06,0.00000000e+00) (7.57911973e-06,0.00000000e+00) (5.33236629e-07,0.00000000e+00) (9.23592934e-07,0.00000000e+00) + (-3.31671389e-06,0.00000000e+00) (3.50521301e-05,0.00000000e+00) (1.38725220e-05,0.00000000e+00) (-8.11252286e-05,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (-1.02803552e-05,0.00000000e+00) + (-3.31671389e-06,0.00000000e+00) (3.50521301e-05,0.00000000e+00) (1.38725220e-05,0.00000000e+00) (-8.11252286e-05,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (-1.02803552e-05,0.00000000e+00) + (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) + (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) + (1.29287167e-06,0.00000000e+00) (-1.38725220e-05,0.00000000e+00) (-5.40788642e-06,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (2.22404921e-06,0.00000000e+00) (3.85216623e-06,0.00000000e+00) + (1.29287167e-06,0.00000000e+00) (-1.38725220e-05,0.00000000e+00) (-5.40788642e-06,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (2.22404921e-06,0.00000000e+00) (3.85216623e-06,0.00000000e+00) + (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) + (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) + (-7.57911973e-06,0.00000000e+00) (8.11252286e-05,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-1.85736097e-04,0.00000000e+00) (-1.31269001e-05,0.00000000e+00) (-2.27364580e-05,0.00000000e+00) + (-7.57911973e-06,0.00000000e+00) (8.11252286e-05,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-1.85736097e-04,0.00000000e+00) (-1.31269001e-05,0.00000000e+00) (-2.27364580e-05,0.00000000e+00) + (5.33236629e-07,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (-2.22404921e-06,0.00000000e+00) (1.31269001e-05,0.00000000e+00) (8.31405384e-07,0.00000000e+00) (1.43478739e-06,0.00000000e+00) + (5.33236629e-07,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (-2.22404921e-06,0.00000000e+00) (1.31269001e-05,0.00000000e+00) (8.31405384e-07,0.00000000e+00) (1.43478739e-06,0.00000000e+00) + (3.03049985e-09,0.00000000e+00) (3.03049985e-09,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) + (8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (9.23592934e-07,0.00000000e+00) (-1.02803552e-05,0.00000000e+00) (-3.85216623e-06,0.00000000e+00) (2.27364580e-05,0.00000000e+00) + (1.43478739e-06,0.00000000e+00) (2.48815515e-06,0.00000000e+00) (9.23592934e-07,0.00000000e+00) (-1.02803552e-05,0.00000000e+00) (-3.85216623e-06,0.00000000e+00) (2.27364580e-05,0.00000000e+00) + (1.43478739e-06,0.00000000e+00) (2.48815515e-06,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) + (8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) + # CSR column indices + 0 2 8 14 16 22 1 3 9 15 17 23 0 2 8 14 + 16 22 1 3 9 15 17 23 4 10 20 5 11 21 6 12 + 24 7 13 25 0 2 8 14 16 22 1 3 9 15 17 23 + 4 10 20 5 11 21 6 12 24 7 13 25 0 2 8 14 + 16 22 1 3 9 15 17 23 0 2 8 14 16 22 1 3 + 9 15 17 23 18 19 4 10 20 5 11 21 0 2 8 14 + 16 22 1 3 9 15 17 23 6 12 24 7 13 25 + # CSR row pointers + 0 6 12 18 24 27 30 33 36 42 48 51 54 57 60 66 + 72 78 84 85 86 89 92 98 104 107 110 + + 0 0 -1 90 + # CSR values + (3.09335295e-07,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (1.29287167e-06,0.00000000e+00) (-7.57911973e-06,0.00000000e+00) (-1.06647326e-06,0.00000000e+00) (3.09335295e-07,0.00000000e+00) + (-3.31671389e-06,0.00000000e+00) (1.29287167e-06,0.00000000e+00) (-7.57911973e-06,0.00000000e+00) (-1.06647326e-06,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (3.50521301e-05,0.00000000e+00) + (-1.38725220e-05,0.00000000e+00) (8.11252286e-05,0.00000000e+00) (1.18707317e-05,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (3.50521301e-05,0.00000000e+00) (-1.38725220e-05,0.00000000e+00) + (8.11252286e-05,0.00000000e+00) (1.18707317e-05,0.00000000e+00) (-1.29287167e-06,0.00000000e+00) (1.38725220e-05,0.00000000e+00) (-5.40788642e-06,0.00000000e+00) (3.16977917e-05,0.00000000e+00) + (4.44809842e-06,0.00000000e+00) (-1.29287167e-06,0.00000000e+00) (1.38725220e-05,0.00000000e+00) (-5.40788642e-06,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (4.44809842e-06,0.00000000e+00) + (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) + (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) + (7.57911973e-06,0.00000000e+00) (-8.11252286e-05,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-1.85736097e-04,0.00000000e+00) (-2.62538003e-05,0.00000000e+00) (7.57911973e-06,0.00000000e+00) + (-8.11252286e-05,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-1.85736097e-04,0.00000000e+00) (-2.62538003e-05,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) + (8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) + (8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-1.06647326e-06,0.00000000e+00) (1.18707317e-05,0.00000000e+00) + (-4.44809842e-06,0.00000000e+00) (2.62538003e-05,0.00000000e+00) (3.31653004e-06,0.00000000e+00) (-1.06647326e-06,0.00000000e+00) (1.18707317e-05,0.00000000e+00) (-4.44809842e-06,0.00000000e+00) + (2.62538003e-05,0.00000000e+00) (3.31653004e-06,0.00000000e+00) (1.37483119e-07,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) + (-8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) + (-8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (3.03049985e-09,0.00000000e+00) (3.03049985e-09,0.00000000e+00) (3.03049985e-09,0.00000000e+00) (3.03049985e-09,0.00000000e+00) + # CSR column indices + 0 2 4 10 16 1 3 5 11 17 0 2 4 10 16 1 + 3 5 11 17 0 2 4 10 16 1 3 5 11 17 6 12 + 18 7 13 19 8 14 20 9 15 21 0 2 4 10 16 1 + 3 5 11 17 6 12 18 7 13 19 8 14 20 9 15 21 + 0 2 4 10 16 1 3 5 11 17 6 12 18 7 13 19 + 8 14 20 9 15 21 22 23 24 25 + # CSR row pointers + 0 5 10 15 20 25 30 33 36 39 42 47 52 55 58 61 + 64 69 74 77 80 83 86 87 88 89 90 + + 0 0 0 26 + # CSR values + (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) + (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) + (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) + (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) + (1.00000000e+00,0.00000000e+00) (1.00000000e+00,0.00000000e+00) + # CSR column indices + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 18 19 20 21 22 23 24 25 + # CSR row pointers + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 18 19 20 21 22 23 24 25 26 + + 0 0 1 90 + # CSR values + (3.09335295e-07,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (-1.29287167e-06,0.00000000e+00) (7.57911973e-06,0.00000000e+00) (-1.06647326e-06,0.00000000e+00) (3.09335295e-07,0.00000000e+00) + (-3.31671389e-06,0.00000000e+00) (-1.29287167e-06,0.00000000e+00) (7.57911973e-06,0.00000000e+00) (-1.06647326e-06,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (3.50521301e-05,0.00000000e+00) + (1.38725220e-05,0.00000000e+00) (-8.11252286e-05,0.00000000e+00) (1.18707317e-05,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (3.50521301e-05,0.00000000e+00) (1.38725220e-05,0.00000000e+00) + (-8.11252286e-05,0.00000000e+00) (1.18707317e-05,0.00000000e+00) (1.29287167e-06,0.00000000e+00) (-1.38725220e-05,0.00000000e+00) (-5.40788642e-06,0.00000000e+00) (3.16977917e-05,0.00000000e+00) + (-4.44809842e-06,0.00000000e+00) (1.29287167e-06,0.00000000e+00) (-1.38725220e-05,0.00000000e+00) (-5.40788642e-06,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-4.44809842e-06,0.00000000e+00) + (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) + (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) + (-7.57911973e-06,0.00000000e+00) (8.11252286e-05,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-1.85736097e-04,0.00000000e+00) (2.62538003e-05,0.00000000e+00) (-7.57911973e-06,0.00000000e+00) + (8.11252286e-05,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-1.85736097e-04,0.00000000e+00) (2.62538003e-05,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) + (-8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) + (-8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-1.06647326e-06,0.00000000e+00) (1.18707317e-05,0.00000000e+00) + (4.44809842e-06,0.00000000e+00) (-2.62538003e-05,0.00000000e+00) (3.31653004e-06,0.00000000e+00) (-1.06647326e-06,0.00000000e+00) (1.18707317e-05,0.00000000e+00) (4.44809842e-06,0.00000000e+00) + (-2.62538003e-05,0.00000000e+00) (3.31653004e-06,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) + (8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) + (8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (3.03049985e-09,0.00000000e+00) (3.03049985e-09,0.00000000e+00) (3.03049985e-09,0.00000000e+00) (3.03049985e-09,0.00000000e+00) + # CSR column indices + 0 2 4 10 16 1 3 5 11 17 0 2 4 10 16 1 + 3 5 11 17 0 2 4 10 16 1 3 5 11 17 6 12 + 18 7 13 19 8 14 20 9 15 21 0 2 4 10 16 1 + 3 5 11 17 6 12 18 7 13 19 8 14 20 9 15 21 + 0 2 4 10 16 1 3 5 11 17 6 12 18 7 13 19 + 8 14 20 9 15 21 22 23 24 25 + # CSR row pointers + 0 5 10 15 20 25 30 33 36 39 42 47 52 55 58 61 + 64 69 74 77 80 83 86 87 88 89 90 + + 0 1 0 110 + # CSR values + (3.09335295e-07,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (1.29287167e-06,0.00000000e+00) (-7.57911973e-06,0.00000000e+00) (5.33236629e-07,0.00000000e+00) (9.23592934e-07,0.00000000e+00) + (3.09335295e-07,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (1.29287167e-06,0.00000000e+00) (-7.57911973e-06,0.00000000e+00) (5.33236629e-07,0.00000000e+00) (9.23592934e-07,0.00000000e+00) + (-3.31671389e-06,0.00000000e+00) (3.50521301e-05,0.00000000e+00) (-1.38725220e-05,0.00000000e+00) (8.11252286e-05,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (-1.02803552e-05,0.00000000e+00) + (-3.31671389e-06,0.00000000e+00) (3.50521301e-05,0.00000000e+00) (-1.38725220e-05,0.00000000e+00) (8.11252286e-05,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (-1.02803552e-05,0.00000000e+00) + (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) + (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) + (-1.29287167e-06,0.00000000e+00) (1.38725220e-05,0.00000000e+00) (-5.40788642e-06,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-2.22404921e-06,0.00000000e+00) (-3.85216623e-06,0.00000000e+00) + (-1.29287167e-06,0.00000000e+00) (1.38725220e-05,0.00000000e+00) (-5.40788642e-06,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-2.22404921e-06,0.00000000e+00) (-3.85216623e-06,0.00000000e+00) + (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (8.00557866e-07,0.00000000e+00) + (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (8.00557866e-07,0.00000000e+00) + (7.57911973e-06,0.00000000e+00) (-8.11252286e-05,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-1.85736097e-04,0.00000000e+00) (1.31269001e-05,0.00000000e+00) (2.27364580e-05,0.00000000e+00) + (7.57911973e-06,0.00000000e+00) (-8.11252286e-05,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-1.85736097e-04,0.00000000e+00) (1.31269001e-05,0.00000000e+00) (2.27364580e-05,0.00000000e+00) + (5.33236629e-07,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (2.22404921e-06,0.00000000e+00) (-1.31269001e-05,0.00000000e+00) (8.31405384e-07,0.00000000e+00) (1.43478739e-06,0.00000000e+00) + (5.33236629e-07,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (2.22404921e-06,0.00000000e+00) (-1.31269001e-05,0.00000000e+00) (8.31405384e-07,0.00000000e+00) (1.43478739e-06,0.00000000e+00) + (3.03049985e-09,0.00000000e+00) (3.03049985e-09,0.00000000e+00) (1.37483119e-07,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) + (-8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (9.23592934e-07,0.00000000e+00) (-1.02803552e-05,0.00000000e+00) (3.85216623e-06,0.00000000e+00) (-2.27364580e-05,0.00000000e+00) + (1.43478739e-06,0.00000000e+00) (2.48815515e-06,0.00000000e+00) (9.23592934e-07,0.00000000e+00) (-1.02803552e-05,0.00000000e+00) (3.85216623e-06,0.00000000e+00) (-2.27364580e-05,0.00000000e+00) + (1.43478739e-06,0.00000000e+00) (2.48815515e-06,0.00000000e+00) (1.37483119e-07,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) + (-8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) + # CSR column indices + 0 2 8 14 16 22 1 3 9 15 17 23 0 2 8 14 + 16 22 1 3 9 15 17 23 4 10 20 5 11 21 6 12 + 24 7 13 25 0 2 8 14 16 22 1 3 9 15 17 23 + 4 10 20 5 11 21 6 12 24 7 13 25 0 2 8 14 + 16 22 1 3 9 15 17 23 0 2 8 14 16 22 1 3 + 9 15 17 23 18 19 4 10 20 5 11 21 0 2 8 14 + 16 22 1 3 9 15 17 23 6 12 24 7 13 25 + # CSR row pointers + 0 6 12 18 24 27 30 33 36 42 48 51 54 57 60 66 + 72 78 84 85 86 89 92 98 104 107 110 + + 1 0 0 110 + # CSR values + (3.09335295e-07,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (1.29287167e-06,0.00000000e+00) (-7.57911973e-06,0.00000000e+00) (5.33236629e-07,0.00000000e+00) (-9.23592934e-07,0.00000000e+00) + (3.09335295e-07,0.00000000e+00) (-3.31671389e-06,0.00000000e+00) (1.29287167e-06,0.00000000e+00) (-7.57911973e-06,0.00000000e+00) (5.33236629e-07,0.00000000e+00) (-9.23592934e-07,0.00000000e+00) + (-3.31671389e-06,0.00000000e+00) (3.50521301e-05,0.00000000e+00) (-1.38725220e-05,0.00000000e+00) (8.11252286e-05,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (1.02803552e-05,0.00000000e+00) + (-3.31671389e-06,0.00000000e+00) (3.50521301e-05,0.00000000e+00) (-1.38725220e-05,0.00000000e+00) (8.11252286e-05,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (1.02803552e-05,0.00000000e+00) + (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) + (-1.29287167e-06,0.00000000e+00) (1.38725220e-05,0.00000000e+00) (-5.40788642e-06,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-2.22404921e-06,0.00000000e+00) (3.85216623e-06,0.00000000e+00) + (-1.29287167e-06,0.00000000e+00) (1.38725220e-05,0.00000000e+00) (-5.40788642e-06,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-2.22404921e-06,0.00000000e+00) (3.85216623e-06,0.00000000e+00) + (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) (8.39852805e-08,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (-1.37483119e-07,0.00000000e+00) + (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (8.00557866e-07,0.00000000e+00) + (7.57911973e-06,0.00000000e+00) (-8.11252286e-05,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-1.85736097e-04,0.00000000e+00) (1.31269001e-05,0.00000000e+00) (-2.27364580e-05,0.00000000e+00) + (7.57911973e-06,0.00000000e+00) (-8.11252286e-05,0.00000000e+00) (3.16977917e-05,0.00000000e+00) (-1.85736097e-04,0.00000000e+00) (1.31269001e-05,0.00000000e+00) (-2.27364580e-05,0.00000000e+00) + (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (8.00557866e-07,0.00000000e+00) (-4.87346904e-07,0.00000000e+00) (2.82694975e-06,0.00000000e+00) (8.00557866e-07,0.00000000e+00) + (5.33236629e-07,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (2.22404921e-06,0.00000000e+00) (-1.31269001e-05,0.00000000e+00) (8.31405384e-07,0.00000000e+00) (-1.43478739e-06,0.00000000e+00) + (5.33236629e-07,0.00000000e+00) (-5.93536586e-06,0.00000000e+00) (2.22404921e-06,0.00000000e+00) (-1.31269001e-05,0.00000000e+00) (8.31405384e-07,0.00000000e+00) (-1.43478739e-06,0.00000000e+00) + (1.37483119e-07,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) + (3.03049985e-09,0.00000000e+00) (3.03049985e-09,0.00000000e+00) (-9.23592934e-07,0.00000000e+00) (1.02803552e-05,0.00000000e+00) (-3.85216623e-06,0.00000000e+00) (2.27364580e-05,0.00000000e+00) + (-1.43478739e-06,0.00000000e+00) (2.48815515e-06,0.00000000e+00) (-9.23592934e-07,0.00000000e+00) (1.02803552e-05,0.00000000e+00) (-3.85216623e-06,0.00000000e+00) (2.27364580e-05,0.00000000e+00) + (-1.43478739e-06,0.00000000e+00) (2.48815515e-06,0.00000000e+00) (1.37483119e-07,0.00000000e+00) (-8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) (1.37483119e-07,0.00000000e+00) + (-8.00557866e-07,0.00000000e+00) (-2.18718653e-07,0.00000000e+00) + # CSR column indices + 0 2 6 12 16 22 1 3 7 13 17 23 0 2 6 12 + 16 22 1 3 7 13 17 23 4 10 18 5 11 19 0 2 + 6 12 16 22 1 3 7 13 17 23 8 14 24 9 15 25 + 4 10 18 5 11 19 0 2 6 12 16 22 1 3 7 13 + 17 23 8 14 24 9 15 25 0 2 6 12 16 22 1 3 + 7 13 17 23 4 10 18 5 11 19 20 21 0 2 6 12 + 16 22 1 3 7 13 17 23 8 14 24 9 15 25 + # CSR row pointers + 0 6 12 18 24 27 30 36 42 45 48 51 54 60 66 69 + 72 78 84 87 90 91 92 98 104 107 110 + diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index 1e23b627bc..859d35309f 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -416,8 +416,8 @@ fi #----------------------------------- #echo $has_hs2 if ! test -z "$has_hs2" && [ $has_hs2 == 1 ]; then - #python3 $COMPARE_SCRIPT hrs1_nao.csr.ref OUT.autotest/hrs1_nao.csr 8 - #echo "CompareHR_pass $?" >>$1 + python3 $COMPARE_SCRIPT hrs1_nao.csr.ref OUT.autotest/hrs1_nao.csr 8 + echo "CompareHR_pass $?" >>$1 python3 $COMPARE_SCRIPT srs1_nao.csr.ref OUT.autotest/srs1_nao.csr 8 echo "CompareSR_pass $?" >>$1 fi