Searched refs:calculate_atomic_block_dm (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | dm_ls_scf_qs.F | 58 USE qs_initial_guess, ONLY: calculate_atomic_block_dm,& 541 CALL calculate_atomic_block_dm(rho_ao, matrix_s(1)%matrix, &
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H A D | qs_initial_guess.F | 108 PUBLIC :: calculate_first_density_matrix, calculate_atomic_block_dm, calculate_mopac_dm 625 CALL calculate_atomic_block_dm(p_rmpv, s_sparse(1)%matrix, & 1083 SUBROUTINE calculate_atomic_block_dm(pmatrix, matrix_s, particle_set, atomic_kind_set, & subroutine 1213 END SUBROUTINE calculate_atomic_block_dm
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H A D | almo_scf.F | 89 USE qs_initial_guess, ONLY: calculate_atomic_block_dm,& 610 CALL calculate_atomic_block_dm(rho_ao, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | dm_ls_scf_qs.F | 58 USE qs_initial_guess, ONLY: calculate_atomic_block_dm,& 541 CALL calculate_atomic_block_dm(rho_ao, matrix_s(1)%matrix, &
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H A D | qs_initial_guess.F | 104 PUBLIC :: calculate_first_density_matrix, calculate_atomic_block_dm, calculate_mopac_dm 574 CALL calculate_atomic_block_dm(p_rmpv, s_sparse(1)%matrix, & 990 SUBROUTINE calculate_atomic_block_dm(pmatrix, matrix_s, particle_set, atomic_kind_set, & subroutine 1120 END SUBROUTINE calculate_atomic_block_dm
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H A D | almo_scf.F | 83 USE qs_initial_guess, ONLY: calculate_atomic_block_dm,& 599 CALL calculate_atomic_block_dm(rho_ao, &
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