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| subroutine, public | mixed_cdft_utils::mixed_cdft_parse_settings (force_env, mixed_env, mixed_cdft, settings, natom) |
| | Parse settings for mixed cdft calculation and check their consistency. More...
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| subroutine, public | mixed_cdft_utils::mixed_cdft_transfer_settings (force_env, mixed_cdft, settings) |
| | Transfer settings to mixed_cdft. More...
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| subroutine, public | mixed_cdft_utils::mixed_cdft_init_structures (force_env, force_env_qs, mixed_env, mixed_cdft, settings) |
| | Initialize all the structures needed for a mixed CDFT calculation. More...
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| subroutine, public | mixed_cdft_utils::mixed_cdft_redistribute_arrays (force_env) |
| | Redistribute arrays needed for an ET coupling calculation from individual CDFT states to the mixed CDFT env, that is, move the arrays to the correct blacs context. For parallel simulations, the array processor distributions also change from N to 2N processors. More...
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| subroutine, public | mixed_cdft_utils::mixed_cdft_print_couplings (force_env) |
| | Routine to print out the electronic coupling(s) between CDFT states. More...
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| subroutine, public | mixed_cdft_utils::mixed_cdft_release_work (force_env) |
| | Release storage reserved for mixed CDFT matrices. More...
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| subroutine, public | mixed_cdft_utils::map_permutation_to_states (n, ipermutation, i, j) |
| | Given the size of a symmetric matrix and a permutation index, returns indices (i, j) of the off-diagonal element that corresponds to the permutation index. Assumes that the permutation index was computed by going through the upper triangular part of the input matrix row-by-row. More...
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| subroutine, public | mixed_cdft_utils::hfun_zero (fun, th, just_zero, bounds, work) |
| | Determine confinement bounds along confinement dir (hardcoded to be z) and determine the number of nonzero entries Optionally zero entries below a given threshold. More...
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| subroutine, public | mixed_cdft_utils::mixed_cdft_read_block_diag (force_env, blocks, ignore_excited, nrecursion) |
| | Read input section related to block diagonalization of the mixed CDFT Hamiltonian matrix. More...
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| subroutine, public | mixed_cdft_utils::mixed_cdft_get_blocks (mixed_cdft, blocks, H_block, S_block) |
| | Assembles the matrix blocks from the mixed CDFT Hamiltonian. More...
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| subroutine, public | mixed_cdft_utils::mixed_cdft_diagonalize_blocks (blocks, H_block, S_block, eigenvalues) |
| | Diagonalizes each of the matrix blocks. More...
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| subroutine, public | mixed_cdft_utils::mixed_cdft_assemble_block_diag (mixed_cdft, blocks, H_block, eigenvalues, n, iounit) |
| | Assembles the new block diagonalized mixed CDFT Hamiltonian and overlap matrices. More...
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1.9.1