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Searched refs:mscfg_env (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmscfg_methods.F193 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 …]
H A Dmscfg_types.F128 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), &
H A Dqs_environment_types.F529 … 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
H A Dalmo_scf.F537 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmscfg_methods.F193 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 …]
H A Dmscfg_types.F128 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), &
H A Dalmo_scf.F526 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)
H A Dqs_environment_types.F517 … 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