~marcodalessandro76/bigdft/1.8

fragment_multipoles:

  help: |

    Compute the multipoles and purity value of a system given its

    partitioning into fragments.

  tool: bigdft-tool

  mpi: false

  args:

    matrix_format:

      shorthelp: format of the sparse matrices.

      default: serial_text

    metadata_file:

      shorthelp: input file with the sparse matrix metadata

      default: sparsematrix_metadata.dat

    fragment_file:

      shorthelp: file with the fragment to be analyzed

      default: fragment.dat

    overlap_file:

      shorthelp: input file with the overlap matrix

      default: overlap_sparse.txt

    kernel_file:

      shorthelp: input file with the coefficients

      default: density_kernel_sparse.txt

    kernel_matmul_file:

      shorthelp: kernel matrix multiplication sparsity pattern file.

      default: density_kernel_sparse_matmul.txt

    multipole_matrix_0_0:

      default: mpmat_0_0.txt

    multipole_matrix_1_0:

      default: mpmat_1_-1.txt

    multipole_matrix_1_1:

      default: mpmat_1_0.txt

    multipole_matrix_1_2:

      default: mpmat_1_1.txt

    multipole_matrix_2_0:

      default: mpmat_2_-2.txt

    multipole_matrix_2_1:

      default: mpmat_2_-1.txt

    multipole_matrix_2_2:

      default: mpmat_2_0.txt

    multipole_matrix_2_3:

      default: mpmat_2_1.txt

    multipole_matrix_2_4:

      default: mpmat_2_2.txt

    orbital_file:

      shorthelp: input file specifying which orbitals to include

      default: orbitals.yaml

    coeff_file:

      shorthelp: input file with the coefficients

      default: coeff.txt

    log_file:

      shorthelp: the output file to write to.

      default: mp.yaml

matrixpower:

  tool: memguess

  help: |

    Compute the powers of a matrix.

  mpi: false

  args:

    inmatrix_file:

      shorthelp: matrix A. Binary format.

      default: inmatrix.bin

    outmatrix_file:

      shorthelp: matrix B. Binary format.

      default: outmatrix.bin

    nat:

      shorthelp: number of atoms

      default: 1

    nbasis:

      shorthelp: number of support functions

      default: 1

    power:

      shorthelp: which power to raise the matrix to.

      default: 1.0

multiply_matrices:

  help: |

    Multiply two matrices.

  tool: memguess

  mpi: false

  args:

    amatrix_file:

      shorthelp: matrix A

      default: amatrix.bin

    bmatrix_file:

      shorthelp: matrix B

      default: bmatrix.bin

    cmatrix_file:

      shorthelp: matrix C

      default: cmatrix.bin

    nat:

      shorthelp: number of atoms

      default: 1

    nbasis:

      shorthelp: number of support functions

      default: 1

convert_matrix_format:

  help: |

    Convert between different matrix formats.

  tool: bigdft-tool

  mpi: false

  args:

    conversion:

      shorthelp: From which format to convert from and to.

      default: none

    infile:

      shorthelp: matrix to convert from.

      default: infile.dat

    outfile:

      shorthelp: matrix to convert to.

      default: outfile.dat

compute_spillage:

  help: |

    Run routines associated with the BigPoly tool

  tool: BigPoly

  mpi: true

  args:

    matrix_format:

      shorthelp: format of the sparse matrices.

      default: serial_text

    infile:

      shorthelp: first input file.

      default: infile.dat

    infile2:

      shorthelp: second input file.

      default: infile2.dat

    outfile:

      shorthelp: result is stored here.

      default: outfile.dat

    outfile2:

      shorthelp: any secondary result is stored here.

      default: outfile2.dat

    threshold:

      shorthelp: for flushing small values to zero.

      default: 1e-6

    convergence_threshold:

      shorthelp: a convergence criteria for stopping iterations.

      default: 1e-4