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Searched refs:matrix_s_aux_fit (Results 1 – 25 of 33) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Drtp_admm_methods.F89 matrix_s_aux_fit, & local
101 mos_aux_fit, para_env, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, rho, &
109 matrix_s_aux_fit=matrix_s_aux_fit, &
127 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
207 …SUBROUTINE rtp_admm_fit_mo_coeffs(qs_env, admm_env, admm_control, para_env, matrix_s_aux_fit, matr… argument
214 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_mixed local
251 CALL rtp_fit_mo_coeffs_none(qs_env, admm_env, para_env, matrix_s_aux_fit, matrix_s_mixed, &
279 SUBROUTINE rtp_fit_mo_coeffs_none(qs_env, admm_env, para_env, matrix_s_aux_fit, matrix_s_mixed, & argument
285 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_mixed local
323 CALL copy_dbcsr_to_fm(matrix_s_aux_fit(1)%matrix, admm_env%S_inv)
H A Dadmm_dm_methods.F154 matrix_s_aux_fit=matrix_s_aux, &
370 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, rho_ao_aux local
378 NULLIFY (dft_control, admm_dm, matrix_s_aux_fit, rho_aux_fit, new_hist_entry, &
385 matrix_s_aux_fit=matrix_s_aux_fit, &
398 matrix_s => matrix_s_aux_fit(1)%matrix
460 matrix_s_aux_fit, & local
469 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
477 matrix_s_aux_fit=matrix_s_aux_fit, &
494 matrix_s=matrix_s_aux_fit(1)%matrix, &
H A Dqs_ks_types.F163 matrix_s_aux_fit => Null(), & component
351 kinetic, matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, & argument
376 matrix_ks_aux_fit_hfx, kinetic, matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, & local
457 IF (PRESENT(matrix_s_aux_fit)) matrix_s_aux_fit => ks_env%matrix_s_aux_fit
607 … matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, kinetic, matrix_s, matrix_s_aux_fit, & argument
627 matrix_ks_aux_fit_hfx, kinetic, matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, & local
688 IF (PRESENT(matrix_s_aux_fit)) ks_env%matrix_s_aux_fit => matrix_s_aux_fit
802 IF (ASSOCIATED(ks_env%matrix_s_aux_fit)) &
803 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_s_aux_fit)
H A Doptbas_fenv_manipulation.F316 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit, & local
333 matrix_s_aux_fit=matrix_s_aux_fit, &
337 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_fit, &
348 matrix_s_aux_fit=matrix_s_aux_fit)
H A Drt_propagation_forces.F348 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: KS_aux_im, KS_aux_re, matrix_s_aux_fit, & local
357 matrix_s_aux_fit=matrix_s_aux_fit, &
364 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, mos_admm, mos)
379 …SUBROUTINE rt_admm_forces_none(qs_env, admm_env, KS_aux_re, KS_aux_im, matrix_s_aux_fit, matrix_s_… argument
382 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: KS_aux_re, KS_aux_im, matrix_s_aux_fit, & local
410 CALL dbcsr_create(matrix_w_s, template=matrix_s_aux_fit(1)%matrix, &
H A Dadmm_methods.F162 NULLIFY (ks_env, admm_env, mos, mos_aux_fit, matrix_s_aux_fit, &
172 matrix_s_aux_fit=matrix_s_aux_fit, &
197 CALL admm_fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
528 SUBROUTINE admm_fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed, & argument
543 CALL fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed, &
571 SUBROUTINE fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed, & argument
596 CALL copy_dbcsr_to_fm(matrix_s_aux_fit(1)%matrix, admm_env%S_inv)
604 CALL dbcsr_copy(matrix_s_tilde, matrix_s_aux_fit(1)%matrix)
1417 matrix_s_aux_fit=matrix_s_aux_fit, &
2015 matrix_s_aux_fit=matrix_s_aux_fit, &
[all …]
H A Dqs_core_hamiltonian.F171 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_aux_fit_vs_orb local
321 NULLIFY (matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
323 CALL get_qs_env(qs_env=qs_env, matrix_s_aux_fit=matrix_s_aux_fit, &
325 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_fit, &
330 CALL set_ks_env(ks_env, matrix_s_aux_fit=matrix_s_aux_fit)
H A Doptimize_basis.F249 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s_aux_fit, & local
258 NULLIFY (matrix_ks, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit, ks_env)
282 matrix_s_aux_fit=matrix_s_aux_fit)
283 CALL admm_fit_mo_coeffs(qs_env%admm_env, matrix_s_aux_fit, &
287 … matrix_s_aux_fit(1)%matrix, qs_env%admm_env, f_vec(my_id), cond_vec(my_id))
H A Dqs_tddfpt2_types.F271 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit, rho_ia_ao local
297 CALL get_qs_env(qs_env, matrix_s_aux_fit=matrix_s_aux_fit)
298 CALL dbcsr_get_info(matrix_s_aux_fit(1)%matrix, nfullrows_total=nao_aux)
406 … CALL tddfpt_dbcsr_create_by_dist(rho_ia_ao(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix, &
437 dbcsr_template_hfx => matrix_s_aux_fit(1)%matrix
H A Dqs_ks_methods.F1466 matrix_ks_aux_fit_hfx, matrix_s_aux_fit local
1474 … NULLIFY (dft_control, ks_env, matrix_s_kp, matrix_s_aux_fit, sab_orb, sab_aux_fit, matrixkp_ks)
1517 matrix_s_aux_fit=matrix_s_aux_fit)
1519 refmatrix => matrix_s_aux_fit(1)%matrix
1533 refmatrix => matrix_s_aux_fit(1)%matrix
1547 refmatrix => matrix_s_aux_fit(1)%matrix
H A Dqs_force.F146 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_w, matrix_w_mp2, rho_ao local
362 NULLIFY (matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_ks_aux_fit, &
365 matrix_s_aux_fit=matrix_s_aux_fit, &
H A Dresponse_solver.F239 CALL get_qs_env(qs_env, matrix_s_aux_fit=matrix_s_aux)
642 matrix_s_aux_fit=scrm)
779 CALL get_qs_env(qs_env=qs_env, matrix_s_aux_fit=scrm)
921 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_aux_fit_vs_orb local
937 matrix_s_aux_fit=matrix_s_aux_fit, &
946 CALL dbcsr_create(matrix_w_s, template=matrix_s_aux_fit(1)%matrix, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Drtp_admm_methods.F88 matrix_s_aux_fit, & local
99 mos_aux_fit, para_env, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, rho, &
107 matrix_s_aux_fit=matrix_s_aux_fit, &
120 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
199 …SUBROUTINE rtp_admm_fit_mo_coeffs(qs_env, admm_env, admm_control, para_env, matrix_s_aux_fit, matr… argument
206 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_mixed local
243 CALL rtp_fit_mo_coeffs_none(qs_env, admm_env, para_env, matrix_s_aux_fit, matrix_s_mixed, &
271 SUBROUTINE rtp_fit_mo_coeffs_none(qs_env, admm_env, para_env, matrix_s_aux_fit, matrix_s_mixed, & argument
277 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_mixed local
315 CALL copy_dbcsr_to_fm(matrix_s_aux_fit(1)%matrix, admm_env%S_inv)
H A Dadmm_dm_methods.F153 matrix_s_aux_fit=matrix_s_aux, &
365 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, rho_ao_aux local
373 NULLIFY (dft_control, admm_dm, matrix_s_aux_fit, rho_aux_fit, new_hist_entry, &
380 matrix_s_aux_fit=matrix_s_aux_fit, &
393 matrix_s => matrix_s_aux_fit(1)%matrix
455 matrix_s_aux_fit, & local
464 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
472 matrix_s_aux_fit=matrix_s_aux_fit, &
489 matrix_s=matrix_s_aux_fit(1)%matrix, &
H A Dqs_ks_types.F163 matrix_s_aux_fit => Null(), & component
351 kinetic, matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, & argument
376 matrix_ks_aux_fit_hfx, kinetic, matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, & local
457 IF (PRESENT(matrix_s_aux_fit)) matrix_s_aux_fit => ks_env%matrix_s_aux_fit
607 … matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, kinetic, matrix_s, matrix_s_aux_fit, & argument
627 matrix_ks_aux_fit_hfx, kinetic, matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, & local
688 IF (PRESENT(matrix_s_aux_fit)) ks_env%matrix_s_aux_fit => matrix_s_aux_fit
802 IF (ASSOCIATED(ks_env%matrix_s_aux_fit)) &
803 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_s_aux_fit)
H A Doptbas_fenv_manipulation.F316 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit, & local
333 matrix_s_aux_fit=matrix_s_aux_fit, &
337 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_fit, &
348 matrix_s_aux_fit=matrix_s_aux_fit)
H A Drt_propagation_forces.F348 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: KS_aux_im, KS_aux_re, matrix_s_aux_fit, & local
357 matrix_s_aux_fit=matrix_s_aux_fit, &
364 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, mos_admm, mos)
379 …SUBROUTINE rt_admm_forces_none(qs_env, admm_env, KS_aux_re, KS_aux_im, matrix_s_aux_fit, matrix_s_… argument
382 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: KS_aux_re, KS_aux_im, matrix_s_aux_fit, & local
410 CALL dbcsr_create(matrix_w_s, template=matrix_s_aux_fit(1)%matrix, &
H A Dadmm_methods.F122 NULLIFY (ks_env, admm_env, mos, mos_aux_fit, matrix_s_aux_fit, &
132 matrix_s_aux_fit=matrix_s_aux_fit, &
155 CALL admm_fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
299 SUBROUTINE admm_fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed, & argument
314 CALL fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed, &
342 SUBROUTINE fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_mixed, & argument
367 CALL copy_dbcsr_to_fm(matrix_s_aux_fit(1)%matrix, admm_env%S_inv)
375 CALL dbcsr_copy(matrix_s_tilde, matrix_s_aux_fit(1)%matrix)
1188 matrix_s_aux_fit=matrix_s_aux_fit, &
1722 matrix_s_aux_fit=matrix_s_aux_fit, &
[all …]
H A Dqs_core_hamiltonian.F171 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_aux_fit_vs_orb local
323 NULLIFY (matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
325 CALL get_qs_env(qs_env=qs_env, matrix_s_aux_fit=matrix_s_aux_fit, &
327 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_fit, &
332 CALL set_ks_env(ks_env, matrix_s_aux_fit=matrix_s_aux_fit)
H A Doptimize_basis.F249 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s_aux_fit, & local
258 NULLIFY (matrix_ks, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit, ks_env)
282 matrix_s_aux_fit=matrix_s_aux_fit)
283 CALL admm_fit_mo_coeffs(qs_env%admm_env, matrix_s_aux_fit, &
287 … matrix_s_aux_fit(1)%matrix, qs_env%admm_env, f_vec(my_id), cond_vec(my_id))
H A Dqs_ks_methods.F1446 matrix_ks_aux_fit_hfx, matrix_s_aux_fit local
1454 … NULLIFY (dft_control, ks_env, matrix_s_kp, matrix_s_aux_fit, sab_orb, sab_aux_fit, matrixkp_ks)
1497 matrix_s_aux_fit=matrix_s_aux_fit)
1499 refmatrix => matrix_s_aux_fit(1)%matrix
1513 refmatrix => matrix_s_aux_fit(1)%matrix
1527 refmatrix => matrix_s_aux_fit(1)%matrix
H A Dqs_force.F145 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_w, matrix_w_mp2, rho_ao local
361 NULLIFY (matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_ks_aux_fit, &
364 matrix_s_aux_fit=matrix_s_aux_fit, &
H A Dhfx_admm_utils.F113 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_aux_fit_vs_orb local
126 particle_set, xc_section, matrix_s_aux_fit, &
135 matrix_s_aux_fit=matrix_s_aux_fit, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/
H A Drt_hfx_utils.F84 matrix_s_aux_fit=matrix_s_aux, &
/dports/science/cp2k-data/cp2k-7.1.0/src/emd/
H A Drt_hfx_utils.F84 matrix_s_aux_fit=matrix_s_aux, &

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