3
3
Compute the multipoles and purity value of a system given its
4
4
partitioning into fragments.
7
9
shorthelp: format of the sparse matrices.
8
10
default: serial_text
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12
shorthelp: input file with the sparse matrix metadata
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13
default: sparsematrix_metadata.dat
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15
shorthelp: file with the fragment to be analyzed
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16
default: fragment.dat
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18
shorthelp: input file with the overlap matrix
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19
default: overlap_sparse.txt
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21
shorthelp: input file with the coefficients
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22
default: density_kernel_sparse.txt
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24
shorthelp: kernel matrix multiplication sparsity pattern file.
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25
default: density_kernel_sparse_matmul.txt
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- multipole_matrix_0_0:
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27
default: mpmat_0_0.txt
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- multipole_matrix_1_0:
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29
default: mpmat_1_-1.txt
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- multipole_matrix_1_1:
29
31
default: mpmat_1_0.txt
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- multipole_matrix_1_2:
31
33
default: mpmat_1_1.txt
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- multipole_matrix_2_0:
33
35
default: mpmat_2_-2.txt
34
- multipole_matrix_2_1:
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37
default: mpmat_2_-1.txt
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- multipole_matrix_2_2:
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39
default: mpmat_2_0.txt
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- multipole_matrix_2_3:
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41
default: mpmat_2_1.txt
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- multipole_matrix_2_4:
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default: mpmat_2_2.txt
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45
shorthelp: input file specifying which orbitals to include
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46
default: orbitals.yaml
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48
shorthelp: input file with the coefficients
51
shorthelp: the output file to write to.
56
Compute the powers of a matrix.
60
shorthelp: matrix A. Binary format.
63
shorthelp: matrix B. Binary format.
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default: outmatrix.bin
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shorthelp: number of atoms
69
shorthelp: number of support functions
72
shorthelp: which power to raise the matrix to.
76
Multiply two matrices.
90
shorthelp: number of atoms
93
shorthelp: number of support functions
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convert_matrix_format:
97
Convert between different matrix formats.
102
shorthelp: From which format to convert from and to.
105
shorthelp: matrix to convert from.
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shorthelp: matrix to convert to.
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Run routines associated with the BigPoly tool
117
shorthelp: format of the sparse matrices.
120
shorthelp: first input file.
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shorthelp: second input file.
126
shorthelp: result is stored here.
129
shorthelp: any secondary result is stored here.
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default: outfile2.dat
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shorthelp: for flushing small values to zero.
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convergence_threshold:
135
shorthelp: a convergence criteria for stopping iterations.