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|
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
|