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Searched refs:op_sm_set (Results 1 – 11 of 11) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_loc_types.F98 POINTER :: op_sm_set component
182 NULLIFY (qs_loc_env%op_sm_set)
238 IF (ASSOCIATED(qs_loc_env%op_sm_set)) THEN
239 DO i = 1, SIZE(qs_loc_env%op_sm_set, 2)
240 DO j = 1, SIZE(qs_loc_env%op_sm_set, 1)
244 DEALLOCATE (qs_loc_env%op_sm_set)
405 POINTER :: op_sm_set local
423 IF (PRESENT(op_sm_set)) op_sm_set => qs_loc_env%op_sm_set
462 POINTER :: op_sm_set local
509 IF (PRESENT(op_sm_set)) THEN
[all …]
H A Dqs_loc_methods.F144 SUBROUTINE optimize_loc_berry(method, qs_loc_env, vectors, op_sm_set, & argument
150 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set local
180 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
202 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
239 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
625 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set 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, &
H A Dqs_loc_utils.F601 ALLOCATE (qs_loc_env%op_sm_set(2, dim_op))
603 DO j = 1, SIZE(qs_loc_env%op_sm_set, 1)
604 NULLIFY (qs_loc_env%op_sm_set(j, i)%matrix)
605 ALLOCATE (qs_loc_env%op_sm_set(j, i)%matrix)
671 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set local
675 NULLIFY (cell, op_sm_set)
676 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, op_sm_set=op_sm_set, &
678 CALL compute_berry_operator(qs_env, cell, op_sm_set, dim_op)
703 SUBROUTINE compute_berry_operator(qs_env, cell, op_sm_set, dim_op) argument
706 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set local
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H A Dxas_tdp_methods.F1660 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set local
1664 NULLIFY (qs_loc_env, zij_fm_set, cell, print_loc_section, op_sm_set, moloc_coeff, vectors)
1682 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, weights=weights, op_sm_set=op_sm_set, &
1714 CALL cp_dbcsr_sm_fm_multiply(op_sm_set(j, i)%matrix, vectors, opvec, ncol=n_centers)
H A Dqs_localization_methods.F1980 SUBROUTINE zij_matrix(vectors, op_sm_set, zij_fm_set) argument
1983 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set local
2003 CALL cp_dbcsr_sm_fm_multiply(op_sm_set(j, i)%matrix, vectors, opvec, ncol=nmoloc)
H A Dalmo_scf_optimizer.F1425 op_sm_set=op_sm_set_almo, &
5959 special_case, m_sig_sqrti_ii, op_sm_set, weights, energy_coeff, & argument
5980 POINTER :: op_sm_set local
6099 DO idim0 = 1, SIZE(op_sm_set, 2) ! this loop is over miller ind
6101 DO reim = 1, SIZE(op_sm_set, 1) ! this loop is over Re/Im
6104 op_sm_set(reim, idim0)%matrix, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_loc_types.F98 POINTER :: op_sm_set component
182 NULLIFY (qs_loc_env%op_sm_set)
238 IF (ASSOCIATED(qs_loc_env%op_sm_set)) THEN
239 DO i = 1, SIZE(qs_loc_env%op_sm_set, 2)
240 DO j = 1, SIZE(qs_loc_env%op_sm_set, 1)
244 DEALLOCATE (qs_loc_env%op_sm_set)
405 POINTER :: op_sm_set local
423 IF (PRESENT(op_sm_set)) op_sm_set => qs_loc_env%op_sm_set
462 POINTER :: op_sm_set local
509 IF (PRESENT(op_sm_set)) THEN
[all …]
H A Dqs_loc_methods.F144 SUBROUTINE optimize_loc_berry(method, qs_loc_env, vectors, op_sm_set, & argument
150 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set local
180 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
202 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
239 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
620 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set 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, &
H A Dqs_loc_utils.F599 ALLOCATE (qs_loc_env%op_sm_set(2, dim_op))
601 DO j = 1, SIZE(qs_loc_env%op_sm_set, 1)
602 NULLIFY (qs_loc_env%op_sm_set(j, i)%matrix)
603 ALLOCATE (qs_loc_env%op_sm_set(j, i)%matrix)
604 CALL dbcsr_copy(qs_loc_env%op_sm_set(j, i)%matrix, matrix_s(1)%matrix, &
606 CALL dbcsr_set(qs_loc_env%op_sm_set(j, i)%matrix, 0.0_dp)
690 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set local
704 NULLIFY (cell, op_sm_set, particle_set)
725 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, op_sm_set=op_sm_set, &
815 CALL dbcsr_get_block_p(matrix=op_sm_set(1, i)%matrix, &
[all …]
H A Dxas_tdp_methods.F1664 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set local
1668 NULLIFY (qs_loc_env, zij_fm_set, cell, print_loc_section, op_sm_set, moloc_coeff, vectors)
1686 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, weights=weights, op_sm_set=op_sm_set, &
1718 CALL cp_dbcsr_sm_fm_multiply(op_sm_set(j, i)%matrix, vectors, opvec, ncol=n_centers)
H A Dqs_localization_methods.F1980 SUBROUTINE zij_matrix(vectors, op_sm_set, zij_fm_set) argument
1983 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set local
2003 CALL cp_dbcsr_sm_fm_multiply(op_sm_set(j, i)%matrix, vectors, opvec, ncol=nmoloc)