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Searched refs:ao_ao_fmstruct (Results 1 – 22 of 22) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_energy_window.F101 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, window_fm_struct local
156 CALL cp_fm_create(P_window_fm, ao_ao_fmstruct)
157 CALL cp_fm_create(matrix_ks_fm, ao_ao_fmstruct)
158 CALL cp_fm_create(rho_ao_ortho_fm, ao_ao_fmstruct)
159 CALL cp_fm_create(S_minus_half_fm, ao_ao_fmstruct)
160 CALL cp_fm_create(eigenvectors, ao_ao_fmstruct)
161 CALL cp_fm_create(eigenvectors_nonorth, ao_ao_fmstruct)
228 CALL cp_fm_create(tmp_fm, ao_ao_fmstruct)
230 CALL cp_fm_create(P_eigenvectors, ao_ao_fmstruct)
233 CALL cp_fm_create(window_eigenvectors, ao_ao_fmstruct)
[all …]
H A Dqs_energy_matrix_w.F71 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct local
103 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, &
109 CALL cp_fm_create(fmwork(is)%matrix, matrix_struct=ao_ao_fmstruct)
111 CALL cp_fm_struct_release(ao_ao_fmstruct)
H A Dqs_scf_initialization.F433 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_mo_fmstruct local
442 NULLIFY (ao_mo_fm_pools, ao_mo_fmstruct, ao_ao_fmstruct, dft_control, matrix_s, mos)
456 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
472 matrix_struct=ao_ao_fmstruct, &
482 matrix_struct=ao_ao_fmstruct, &
501 matrix_struct=ao_ao_fmstruct, &
508 matrix_struct=ao_ao_fmstruct, &
518 matrix_struct=ao_ao_fmstruct, &
524 matrix_struct=ao_ao_fmstruct, &
537 matrix_struct=ao_ao_fmstruct, &
[all …]
H A Dqs_energy_utils.F95 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct local
127 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, &
133 CALL cp_fm_create(fmwork(is)%matrix, matrix_struct=ao_ao_fmstruct)
135 CALL cp_fm_struct_release(ao_ao_fmstruct)
H A Drt_propagation_types.F109 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct component
189 CALL cp_fm_struct_create(fmstruct=rtp%ao_ao_fmstruct, &
426 IF (.NOT. rtp%linear_scaling) CALL cp_fm_struct_release(rtp%ao_ao_fmstruct)
H A Dqs_scf_post_tb.F766 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_lumo_struct local
784 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, &
786 CALL cp_fm_create(S_tmp, matrix_struct=ao_ao_fmstruct)
787 CALL cp_fm_create(KS_tmp, matrix_struct=ao_ao_fmstruct)
788 CALL cp_fm_create(MO_tmp, matrix_struct=ao_ao_fmstruct)
789 CALL cp_fm_create(work, matrix_struct=ao_ao_fmstruct)
823 CALL cp_fm_struct_release(ao_ao_fmstruct)
H A Dqs_scf_post_gpw.F1425 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct local
1443 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
1446 CALL cp_fm_create(fm_s, matrix_struct=ao_ao_fmstruct, &
1448 CALL cp_fm_create(fm_work, matrix_struct=ao_ao_fmstruct, &
1450 CALL cp_fm_struct_release(ao_ao_fmstruct)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_energy_window.F101 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, window_fm_struct local
156 CALL cp_fm_create(P_window_fm, ao_ao_fmstruct)
157 CALL cp_fm_create(matrix_ks_fm, ao_ao_fmstruct)
158 CALL cp_fm_create(rho_ao_ortho_fm, ao_ao_fmstruct)
159 CALL cp_fm_create(S_minus_half_fm, ao_ao_fmstruct)
160 CALL cp_fm_create(eigenvectors, ao_ao_fmstruct)
161 CALL cp_fm_create(eigenvectors_nonorth, ao_ao_fmstruct)
228 CALL cp_fm_create(tmp_fm, ao_ao_fmstruct)
230 CALL cp_fm_create(P_eigenvectors, ao_ao_fmstruct)
233 CALL cp_fm_create(window_eigenvectors, ao_ao_fmstruct)
[all …]
H A Dqs_energy_matrix_w.F71 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct local
103 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, &
109 CALL cp_fm_create(fmwork(is)%matrix, matrix_struct=ao_ao_fmstruct)
111 CALL cp_fm_struct_release(ao_ao_fmstruct)
H A Dqs_scf_initialization.F433 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_mo_fmstruct local
442 NULLIFY (ao_mo_fm_pools, ao_mo_fmstruct, ao_ao_fmstruct, dft_control, matrix_s, mos)
456 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
472 matrix_struct=ao_ao_fmstruct, &
482 matrix_struct=ao_ao_fmstruct, &
501 matrix_struct=ao_ao_fmstruct, &
508 matrix_struct=ao_ao_fmstruct, &
518 matrix_struct=ao_ao_fmstruct, &
524 matrix_struct=ao_ao_fmstruct, &
537 matrix_struct=ao_ao_fmstruct, &
[all …]
H A Dqs_energy_utils.F95 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct local
127 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, &
133 CALL cp_fm_create(fmwork(is)%matrix, matrix_struct=ao_ao_fmstruct)
135 CALL cp_fm_struct_release(ao_ao_fmstruct)
H A Drt_propagation_types.F109 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct component
189 CALL cp_fm_struct_create(fmstruct=rtp%ao_ao_fmstruct, &
426 IF (.NOT. rtp%linear_scaling) CALL cp_fm_struct_release(rtp%ao_ao_fmstruct)
H A Dqs_scf_post_tb.F789 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_lumo_struct local
807 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, &
809 CALL cp_fm_create(S_tmp, matrix_struct=ao_ao_fmstruct)
810 CALL cp_fm_create(KS_tmp, matrix_struct=ao_ao_fmstruct)
811 CALL cp_fm_create(MO_tmp, matrix_struct=ao_ao_fmstruct)
812 CALL cp_fm_create(work, matrix_struct=ao_ao_fmstruct)
846 CALL cp_fm_struct_release(ao_ao_fmstruct)
H A Dqs_scf_post_gpw.F1469 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct local
1487 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
1490 CALL cp_fm_create(fm_s, matrix_struct=ao_ao_fmstruct, &
1492 CALL cp_fm_create(fm_work, matrix_struct=ao_ao_fmstruct, &
1494 CALL cp_fm_struct_release(ao_ao_fmstruct)
/dports/science/cp2k-data/cp2k-7.1.0/src/emd/
H A Drt_propagator_init.F208 matrix_struct=rtp%ao_ao_fmstruct, &
213 matrix_struct=rtp%ao_ao_fmstruct, &
217 matrix_struct=rtp%ao_ao_fmstruct, &
221 matrix_struct=rtp%ao_ao_fmstruct, &
225 matrix_struct=rtp%ao_ao_fmstruct, &
236 matrix_struct=rtp%ao_ao_fmstruct, &
240 matrix_struct=rtp%ao_ao_fmstruct, &
H A Drt_delta_pulse.F116 CALL cp_fm_create(S_chol, matrix_struct=rtp%ao_ao_fmstruct, name="S_chol")
117 CALL cp_fm_create(S_inv_fm, matrix_struct=rtp%ao_ao_fmstruct, name="S_inv_fm")
118 CALL cp_fm_create(tmpS, matrix_struct=rtp%ao_ao_fmstruct)
306 CALL cp_fm_create(S_inv_fm, matrix_struct=rtp%ao_ao_fmstruct, name="tmp_mat")
308 CALL cp_fm_create(tmp, matrix_struct=rtp%ao_ao_fmstruct, name="tmp_mat")
H A Drt_make_propagators.F231 matrix_struct=rtp%ao_ao_fmstruct, &
356 matrix_struct=rtp%ao_ao_fmstruct, &
360 matrix_struct=rtp%ao_ao_fmstruct, &
H A Drt_propagation_methods.F479 CALL cp_dbcsr_cholesky_decompose(S_inv, para_env=rtp%ao_ao_fmstruct%para_env, &
480 blacs_env=rtp%ao_ao_fmstruct%context)
481 CALL cp_dbcsr_cholesky_invert(S_inv, para_env=rtp%ao_ao_fmstruct%para_env, &
482 blacs_env=rtp%ao_ao_fmstruct%context, upper_to_full=.TRUE.)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/
H A Drt_propagator_init.F208 matrix_struct=rtp%ao_ao_fmstruct, &
213 matrix_struct=rtp%ao_ao_fmstruct, &
217 matrix_struct=rtp%ao_ao_fmstruct, &
221 matrix_struct=rtp%ao_ao_fmstruct, &
225 matrix_struct=rtp%ao_ao_fmstruct, &
236 matrix_struct=rtp%ao_ao_fmstruct, &
240 matrix_struct=rtp%ao_ao_fmstruct, &
H A Drt_delta_pulse.F132 CALL cp_fm_create(S_chol, matrix_struct=rtp%ao_ao_fmstruct, name="S_chol")
133 CALL cp_fm_create(S_inv_fm, matrix_struct=rtp%ao_ao_fmstruct, name="S_inv_fm")
134 CALL cp_fm_create(tmpS, matrix_struct=rtp%ao_ao_fmstruct)
351 CALL cp_fm_create(S_inv_fm, matrix_struct=rtp%ao_ao_fmstruct, name="tmp_mat")
353 CALL cp_fm_create(tmp, matrix_struct=rtp%ao_ao_fmstruct, name="tmp_mat")
H A Drt_make_propagators.F231 matrix_struct=rtp%ao_ao_fmstruct, &
356 matrix_struct=rtp%ao_ao_fmstruct, &
360 matrix_struct=rtp%ao_ao_fmstruct, &
H A Drt_propagation_methods.F479 CALL cp_dbcsr_cholesky_decompose(S_inv, para_env=rtp%ao_ao_fmstruct%para_env, &
480 blacs_env=rtp%ao_ao_fmstruct%context)
481 CALL cp_dbcsr_cholesky_invert(S_inv, para_env=rtp%ao_ao_fmstruct%para_env, &
482 blacs_env=rtp%ao_ao_fmstruct%context, upper_to_full=.TRUE.)