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Searched refs:matrix_s_aux_fit_vs_orb (Results 1 – 23 of 23) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_ks_types.F164 matrix_s_aux_fit_vs_orb => 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
458 … IF (PRESENT(matrix_s_aux_fit_vs_orb)) matrix_s_aux_fit_vs_orb => ks_env%matrix_s_aux_fit_vs_orb
608 … matrix_s_aux_fit_vs_orb, matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2, & argument
627 matrix_ks_aux_fit_hfx, kinetic, matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, & local
689 … IF (PRESENT(matrix_s_aux_fit_vs_orb)) ks_env%matrix_s_aux_fit_vs_orb => matrix_s_aux_fit_vs_orb
804 IF (ASSOCIATED(ks_env%matrix_s_aux_fit_vs_orb)) &
805 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_s_aux_fit_vs_orb)
H A Doptbas_fenv_manipulation.F317 matrix_s_aux_fit_vs_orb local
334 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
342 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_fit_vs_orb, &
347 CALL set_ks_env(ks_env, matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
H A Drt_propagation_forces.F349 matrix_s_aux_fit_vs_orb local
358 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb)
364 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, mos_admm, mos)
379 …s_none(qs_env, admm_env, KS_aux_re, KS_aux_im, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, mos_admm… argument
383 matrix_s_aux_fit_vs_orb local
415 CALL dbcsr_copy(matrix_w_q, matrix_s_aux_fit_vs_orb(1)%matrix, &
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, &
333 CALL get_qs_env(qs_env=qs_env, matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
335 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_fit_vs_orb, &
340 CALL set_ks_env(ks_env, matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb)
H A Doptimize_basis.F250 matrix_s_aux_fit_vs_orb local
258 NULLIFY (matrix_ks, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit, ks_env)
281 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
284 matrix_s_aux_fit_vs_orb, qs_env%mos, qs_env%mos_aux_fit, &
286 CALL evaluate_fval(qs_env%mos, qs_env%mos_aux_fit, matrix_s_aux_fit_vs_orb(1)%matrix, &
H A Drtp_admm_methods.F89 matrix_s_aux_fit_vs_orb local
99 mos_aux_fit, para_env, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, rho, &
108 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
120 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
H A Dadmm_dm_methods.F154 matrix_s_aux_fit_vs_orb=matrix_s_mixed, &
456 matrix_s_aux_fit_vs_orb local
464 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
473 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb)
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, &
365 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
H A Dadmm_methods.F112 matrix_s_aux_fit_vs_orb, rho_ao, & local
123 matrix_s_aux_fit_vs_orb, matrix_s, rho, rho_aux_fit, para_env)
133 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
155 CALL admm_fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
1698 matrix_s_aux_fit_vs_orb, rho_ao, & local
1716 … sab_aux_fit_vs_orb, sab_orb, ks_env, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_s)
1723 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
1764 CALL dbcsr_copy(matrix_w_q, matrix_s_aux_fit_vs_orb(1)%matrix, &
H A Dhfx_admm_utils.F113 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_aux_fit_vs_orb local
127 matrix_s_aux_fit_vs_orb, rho, rho_aux_fit, ks_env, dft_control, &
136 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
H A Dqs_environment_types.F499 … matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_s_RI_aux, matrix_w, & argument
554 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_s_RI_aux, matrix_w, matrix_w_mp2, & local
773 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_ks_types.F164 matrix_s_aux_fit_vs_orb => 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
458 … IF (PRESENT(matrix_s_aux_fit_vs_orb)) matrix_s_aux_fit_vs_orb => ks_env%matrix_s_aux_fit_vs_orb
608 … matrix_s_aux_fit_vs_orb, matrix_s_RI_aux, matrix_w, matrix_w_mp2, matrix_p_mp2, & argument
627 matrix_ks_aux_fit_hfx, kinetic, matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, & local
689 … IF (PRESENT(matrix_s_aux_fit_vs_orb)) ks_env%matrix_s_aux_fit_vs_orb => matrix_s_aux_fit_vs_orb
804 IF (ASSOCIATED(ks_env%matrix_s_aux_fit_vs_orb)) &
805 CALL dbcsr_deallocate_matrix_set(ks_env%matrix_s_aux_fit_vs_orb)
H A Doptbas_fenv_manipulation.F317 matrix_s_aux_fit_vs_orb local
334 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
342 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_fit_vs_orb, &
347 CALL set_ks_env(ks_env, matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
H A Drt_propagation_forces.F349 matrix_s_aux_fit_vs_orb local
358 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb)
364 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, mos_admm, mos)
379 …s_none(qs_env, admm_env, KS_aux_re, KS_aux_im, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, mos_admm… argument
383 matrix_s_aux_fit_vs_orb local
415 CALL dbcsr_copy(matrix_w_q, matrix_s_aux_fit_vs_orb(1)%matrix, &
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, &
331 CALL get_qs_env(qs_env=qs_env, matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
333 CALL build_overlap_matrix(ks_env, matrix_s=matrix_s_aux_fit_vs_orb, &
338 CALL set_ks_env(ks_env, matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb)
H A Doptimize_basis.F250 matrix_s_aux_fit_vs_orb local
258 NULLIFY (matrix_ks, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit, ks_env)
281 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
284 matrix_s_aux_fit_vs_orb, qs_env%mos, qs_env%mos_aux_fit, &
286 CALL evaluate_fval(qs_env%mos, qs_env%mos_aux_fit, matrix_s_aux_fit_vs_orb(1)%matrix, &
H A Drtp_admm_methods.F90 matrix_s_aux_fit_vs_orb local
101 mos_aux_fit, para_env, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, rho, &
110 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
127 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
H A Dadmm_dm_methods.F155 matrix_s_aux_fit_vs_orb=matrix_s_mixed, &
461 matrix_s_aux_fit_vs_orb local
469 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
478 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb)
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, &
366 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
H A Dadmm_methods.F149 matrix_s_aux_fit_vs_orb, rho_ao, & local
163 matrix_s_aux_fit_vs_orb, matrix_s, rho, rho_aux_fit, para_env)
173 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
197 CALL admm_fit_mo_coeffs(admm_env, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, &
1991 matrix_s_aux_fit_vs_orb, rho_ao, & local
2009 … sab_aux_fit_vs_orb, sab_orb, ks_env, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_s)
2016 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
2057 CALL dbcsr_copy(matrix_w_q, matrix_s_aux_fit_vs_orb(1)%matrix, &
H A Dhfx_admm_utils.F129 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_aux_fit_vs_orb local
143 matrix_s_aux_fit_vs_orb, rho, rho_aux_fit, ks_env, dft_control, &
152 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
H A Dqs_environment_types.F511 … matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_s_RI_aux, matrix_w, & argument
566 matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_s_RI_aux, matrix_w, matrix_w_mp2, & local
793 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
H A Dresponse_solver.F921 … TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s_aux_fit, matrix_s_aux_fit_vs_orb local
938 matrix_s_aux_fit_vs_orb=matrix_s_aux_fit_vs_orb, &
943 CALL dbcsr_copy(matrix_w_q, matrix_s_aux_fit_vs_orb(1)%matrix, &