Searched refs:mscfg_env (Results 1 – 8 of 8) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mscfg_methods.F | 193 CALL get_qs_env(qs_env, mscfg_env=mscfg_env, almo_scf_env=almo_scf_env) 194 CPASSERT(ASSOCIATED(mscfg_env)) 229 CALL molecular_scf_guess_env_init(mscfg_env, nfrags) 312 mscfg_env%energy_of_frag(ifrag) = qs_energy%total 315 mscfg_env%nmosets_of_frag(ifrag) = nmosets_of_frag 338 CALL dbcsr_copy(mscfg_env%mos_of_frag(ifrag, imo), & 443 NULLIFY (qs_env, mscfg_env, force_env_section, subsection) 452 CALL get_qs_env(qs_env, mscfg_env=mscfg_env) 453 CPASSERT(ASSOCIATED(mscfg_env)) 498 mscfg_env%is_fast_dirty = is_fast_dirty [all …]
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H A D | mscfg_types.F | 128 SUBROUTINE get_matrix_from_submatrices(mscfg_env, matrix_out, iset) argument 130 TYPE(molecular_scf_guess_env_type), INTENT(IN) :: mscfg_env local 157 DO ifrag = 1, mscfg_env%nfrags 159 CPASSERT(iset .LE. mscfg_env%nmosets_of_frag(ifrag)) 161 submatrix_size(1) = dbcsr_nfullrows_total(mscfg_env%mos_of_frag(ifrag, iset)) 162 submatrix_size(2) = dbcsr_nfullcols_total(mscfg_env%mos_of_frag(ifrag, iset)) 164 CALL copy_submatrix_into_matrix(mscfg_env%mos_of_frag(ifrag, iset), &
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H A D | qs_environment_types.F | 529 … s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, & 659 POINTER :: mscfg_env local 728 IF (PRESENT(mscfg_env)) mscfg_env => qs_env%molecular_scf_guess_env
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H A D | almo_scf.F | 537 TYPE(molecular_scf_guess_env_type), POINTER :: mscfg_env local 564 mscfg_env=mscfg_env, & 568 CPASSERT(ASSOCIATED(mscfg_env)) 593 CALL get_matrix_from_submatrices(mscfg_env, & 754 SUM(mscfg_env%energy_of_frag)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mscfg_methods.F | 193 CALL get_qs_env(qs_env, mscfg_env=mscfg_env, almo_scf_env=almo_scf_env) 194 CPASSERT(ASSOCIATED(mscfg_env)) 229 CALL molecular_scf_guess_env_init(mscfg_env, nfrags) 312 mscfg_env%energy_of_frag(ifrag) = qs_energy%total 315 mscfg_env%nmosets_of_frag(ifrag) = nmosets_of_frag 338 CALL dbcsr_copy(mscfg_env%mos_of_frag(ifrag, imo), & 443 NULLIFY (qs_env, mscfg_env, force_env_section, subsection) 452 CALL get_qs_env(qs_env, mscfg_env=mscfg_env) 453 CPASSERT(ASSOCIATED(mscfg_env)) 498 mscfg_env%is_fast_dirty = is_fast_dirty [all …]
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H A D | mscfg_types.F | 128 SUBROUTINE get_matrix_from_submatrices(mscfg_env, matrix_out, iset) argument 130 TYPE(molecular_scf_guess_env_type), INTENT(IN) :: mscfg_env local 157 DO ifrag = 1, mscfg_env%nfrags 159 CPASSERT(iset .LE. mscfg_env%nmosets_of_frag(ifrag)) 161 submatrix_size(1) = dbcsr_nfullrows_total(mscfg_env%mos_of_frag(ifrag, iset)) 162 submatrix_size(2) = dbcsr_nfullcols_total(mscfg_env%mos_of_frag(ifrag, iset)) 164 CALL copy_submatrix_into_matrix(mscfg_env%mos_of_frag(ifrag, iset), &
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H A D | almo_scf.F | 526 TYPE(molecular_scf_guess_env_type), POINTER :: mscfg_env local 553 mscfg_env=mscfg_env, & 557 CPASSERT(ASSOCIATED(mscfg_env)) 582 CALL get_matrix_from_submatrices(mscfg_env, & 743 SUM(mscfg_env%energy_of_frag)
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H A D | qs_environment_types.F | 517 … s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, & 645 POINTER :: mscfg_env local 710 IF (PRESENT(mscfg_env)) mscfg_env => qs_env%molecular_scf_guess_env
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