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Searched refs:moloc_coeff (Results 1 – 9 of 9) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_loc_types.F185 NULLIFY (qs_loc_env%moloc_coeff)
221 IF (ASSOCIATED(qs_loc_env%moloc_coeff)) THEN
222 DO i = 1, SIZE(qs_loc_env%moloc_coeff, 1)
223 ii = LBOUND(qs_loc_env%moloc_coeff, 1) + i - 1
226 DEALLOCATE (qs_loc_env%moloc_coeff)
419 IF (PRESENT(moloc_coeff)) moloc_coeff => qs_loc_env%moloc_coeff
500 IF (PRESENT(moloc_coeff)) THEN
501 IF (ASSOCIATED(qs_loc_env%moloc_coeff)) THEN
502 DO i = 1, SIZE(qs_loc_env%moloc_coeff, 1)
505 DEALLOCATE (qs_loc_env%moloc_coeff)
[all …]
H A Dqs_loc_methods.F620 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: moloc_coeff local
633 NULLIFY (cell, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set)
640 … moloc_coeff=moloc_coeff, op_sm_set=op_sm_set, op_fm_set=op_fm_set, cell=cell, &
685 CALL optimize_loc_berry(loc_method, qs_loc_env, moloc_coeff(ispin)%matrix, op_sm_set, &
703 CALL optimize_loc_pipek(qs_env, loc_method, qs_loc_env, moloc_coeff(ispin)%matrix, &
726 CALL cp_fm_get_submatrix(moloc_coeff(ispin)%matrix, vecbuffer, 1, imoloc, &
741 CALL cp_fm_to_fm(moloc_coeff(ispin)%matrix, ext_mo_coeff, nmosub, 1, lb)
743 CALL cp_fm_to_fm(moloc_coeff(ispin)%matrix, mo_coeff, nmosub, 1, lb)
817 CALL qs_print_cubes(qs_env, moloc_coeff(ispin)%matrix, ncubes, list_cubes, centers, &
H A Dqs_loc_utils.F473 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: moloc_coeff local
484 …NULLIFY (mos, matrix_s, moloc_coeff, particle_set, para_env, cell, local_molecules, occupations, m…
497 ALLOCATE (moloc_coeff(s_spin:l_spin))
504 CALL cp_fm_create(moloc_coeff(ispin)%matrix, tmp_fm_struct)
506 CALL cp_fm_get_info(moloc_coeff(ispin)%matrix, nrow_global=naosub, &
514 CALL cp_fm_set_all(moloc_coeff(ispin)%matrix, 0.0_dp)
555 CALL cp_fm_set_submatrix(moloc_coeff(ispin)%matrix, vecbuffer, 1, imoloc, &
569 CALL cp_fm_to_fm(mat_ptr, moloc_coeff(ispin)%matrix, nmosub, lb, 1)
576 CALL rotate_state_to_ref(moloc_coeff(ispin)%matrix, &
584 … moloc_coeff=moloc_coeff, particle_set=particle_set, para_env=para_env, &
H A Dhfx_ri.F777 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: homo_localized, moloc_coeff, & local
833 CALL get_qs_loc_env(qs_loc_env=ri_data%qs_loc_env, moloc_coeff=moloc_coeff)
846 CALL copy_fm_to_dbcsr(moloc_coeff(ispin)%matrix, mo_coeff_b(ispin))
H A Dxas_tdp_methods.F1655 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: moloc_coeff local
1664 NULLIFY (qs_loc_env, zij_fm_set, cell, print_loc_section, op_sm_set, moloc_coeff, vectors)
1683 moloc_coeff=moloc_coeff)
1686 vectors => moloc_coeff(1)%matrix
1710 vectors => moloc_coeff(ispin)%matrix
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_loc_types.F185 NULLIFY (qs_loc_env%moloc_coeff)
221 IF (ASSOCIATED(qs_loc_env%moloc_coeff)) THEN
222 DO i = 1, SIZE(qs_loc_env%moloc_coeff, 1)
223 ii = LBOUND(qs_loc_env%moloc_coeff, 1) + i - 1
226 DEALLOCATE (qs_loc_env%moloc_coeff)
419 IF (PRESENT(moloc_coeff)) moloc_coeff => qs_loc_env%moloc_coeff
500 IF (PRESENT(moloc_coeff)) THEN
501 IF (ASSOCIATED(qs_loc_env%moloc_coeff)) THEN
502 DO i = 1, SIZE(qs_loc_env%moloc_coeff, 1)
505 DEALLOCATE (qs_loc_env%moloc_coeff)
[all …]
H A Dqs_loc_methods.F615 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: moloc_coeff local
628 NULLIFY (cell, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set)
635 … moloc_coeff=moloc_coeff, op_sm_set=op_sm_set, op_fm_set=op_fm_set, cell=cell, &
677 CALL optimize_loc_berry(loc_method, qs_loc_env, moloc_coeff(ispin)%matrix, op_sm_set, &
694 CALL optimize_loc_pipek(qs_env, loc_method, qs_loc_env, moloc_coeff(ispin)%matrix, &
717 CALL cp_fm_get_submatrix(moloc_coeff(ispin)%matrix, vecbuffer, 1, imoloc, &
732 CALL cp_fm_to_fm(moloc_coeff(ispin)%matrix, ext_mo_coeff, nmosub, 1, lb)
734 CALL cp_fm_to_fm(moloc_coeff(ispin)%matrix, mo_coeff, nmosub, 1, lb)
808 CALL qs_print_cubes(qs_env, moloc_coeff(ispin)%matrix, ncubes, list_cubes, centers, &
H A Dqs_loc_utils.F471 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: moloc_coeff local
482 …NULLIFY (mos, matrix_s, moloc_coeff, particle_set, para_env, cell, local_molecules, occupations, m…
495 ALLOCATE (moloc_coeff(s_spin:l_spin))
502 CALL cp_fm_create(moloc_coeff(ispin)%matrix, tmp_fm_struct)
504 CALL cp_fm_get_info(moloc_coeff(ispin)%matrix, nrow_global=naosub, &
512 CALL cp_fm_set_all(moloc_coeff(ispin)%matrix, 0.0_dp)
553 CALL cp_fm_set_submatrix(moloc_coeff(ispin)%matrix, vecbuffer, 1, imoloc, &
567 CALL cp_fm_to_fm(mat_ptr, moloc_coeff(ispin)%matrix, nmosub, lb, 1)
574 CALL rotate_state_to_ref(moloc_coeff(ispin)%matrix, &
582 … moloc_coeff=moloc_coeff, particle_set=particle_set, para_env=para_env, &
H A Dxas_tdp_methods.F1659 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: moloc_coeff local
1668 NULLIFY (qs_loc_env, zij_fm_set, cell, print_loc_section, op_sm_set, moloc_coeff, vectors)
1687 moloc_coeff=moloc_coeff)
1690 vectors => moloc_coeff(1)%matrix
1714 vectors => moloc_coeff(ispin)%matrix