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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_environment_types.F891 NULLIFY (qs_env%mos)
916 NULLIFY (qs_env%oce)
942 NULLIFY (qs_env%rtp)
952 qs_env%ref_count = 1
977 qs_env%sim_step = 0
1362 ALLOCATE (qs_env)
1380 qs_env%ref_count = qs_env%ref_count + 1
1400 qs_env%ref_count = qs_env%ref_count - 1
1454 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1590 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
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H A Dqs_energy_init.F176 CALL get_qs_env(qs_env=qs_env, molecule_set=molecule_set, natom=natom)
299 CALL build_se_core_matrix(qs_env=qs_env, para_env=para_env, &
303 CALL get_qs_env(qs_env=qs_env, dispersion_env=dispersion_env, energy=energy)
306 CALL build_dftb_matrices(qs_env=qs_env, para_env=para_env, &
308 CALL calculate_dftb_dispersion(qs_env=qs_env, para_env=para_env, &
312 CALL build_xtb_matrices(qs_env=qs_env, para_env=para_env, &
314 CALL get_qs_env(qs_env=qs_env, dispersion_env=dispersion_env, energy=energy)
318 CALL build_core_hamiltonian_matrix(qs_env=qs_env, calculate_forces=.FALSE.)
331 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
334 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
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H A Dqs_update_s_mstruct.F79 CALL get_qs_env(qs_env, &
86 qs_env%qs_charges%total_rho_core_rspace = qs_env%local_rho_set%rhoz_tot
108 qs_env%qs_charges%total_rho_core_rspace, qs_env)
135 CALL cp_ddapc_init(qs_env)
141 CALL qs_env_rebuild_rho(qs_env=qs_env)
228 ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets))
290 CALL qs_rho_rebuild(rho, qs_env=qs_env, &
294 CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, &
298 CALL qs_rho_rebuild(rho_aux_fit, qs_env=qs_env, &
301 CALL qs_rho_rebuild(rho_aux_fit_buffer, qs_env=qs_env, &
[all …]
H A Dqs_linres_module.F122 NULLIFY (qs_env)
129 CALL force_env_get(force_env, qs_env=qs_env)
131 qs_env => force_env%qmmm_env%qs_env
136 qs_env%linres_run = .TRUE.
190 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
279 CALL set_qs_env(qs_env=qs_env, linres_control=linres_control)
281 CALL get_qs_env(qs_env=qs_env, linres_control=linres_control, &
302 CALL qs_rho_update_rho(rho, qs_env=qs_env)
564 CALL polar_env_init(qs_env)
567 CALL polar_polar(qs_env)
[all …]
H A Dqs_core_hamiltonian.F198 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
249 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env)
253 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
257 CALL get_qs_env(qs_env=qs_env, rho=rho)
344 CALL get_qs_env(qs_env=qs_env, matrix_h_kp=matrix_h)
384 CALL get_qs_env(qs_env=qs_env, sap_oce=sap_oce)
387 CALL get_qs_env(qs_env=qs_env, oce=oce)
423 CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env)
483 IF (calculate_forces) CALL get_qs_env(qs_env=qs_env, force=force)
485 CALL get_qs_env(qs_env=qs_env, virial=virial)
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H A Dqs_wf_history_methods.F566 CALL qs_rho_update_rho(rho, qs_env=qs_env)
616 CALL qs_rho_update_rho(rho, qs_env=qs_env)
648 CALL qs_rho_update_rho(rho, qs_env=qs_env)
692 CALL qs_rho_update_rho(rho, qs_env=qs_env)
738 CALL qs_rho_update_rho(rho, qs_env=qs_env)
798 CALL qs_rho_update_rho(rho, qs_env=qs_env)
858 CALL qs_rho_update_rho(rho, qs_env=qs_env)
936 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1018 qs_env=qs_env, dt=dt)
1140 CALL set_qs_env(qs_env=qs_env, &
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H A Dqs_energy.F71 CALL qs_env_rebuild_pw_env(qs_env)
73 CALL get_qs_env(qs_env=qs_env, run_rtp=run_rtp)
77 CALL qs_energies_init(qs_env, my_calc_forces)
78 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, energy=energy)
82 CALL ls_scf(qs_env=qs_env)
84 CALL almo_entry_scf(qs_env=qs_env, calc_forces=my_calc_forces)
86 CALL scf(qs_env=qs_env)
89 CALL qs_energies_mp2(qs_env, my_calc_forces)
108 IF (ASSOCIATED(qs_env%mp2_env)) THEN
117 CALL qs_energies_properties(qs_env)
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H A Dcp_ddapc.F119 CALL get_qs_env(qs_env, &
183 qs_env=qs_env, calculate_forces=.FALSE.)
196 qs_env=qs_env, calculate_forces=.FALSE.)
271 CALL get_qs_env(qs_env=qs_env, &
293 CALL get_ddapc(qs_env, &
302 CALL get_ddapc(qs_env, &
329 CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_qm, &
333 CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_mm, &
390 CALL get_qs_env(qs_env=qs_env, &
409 CALL get_ddapc(qs_env, &
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H A Dqmmm_image_charge.F306 CALL get_qs_env(qs_env=qs_env, &
374 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
380 CALL get_qs_env(qs_env=qs_env, &
498 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
504 CALL get_qs_env(qs_env=qs_env, &
602 ipiv=qs_env%ipiv, qs_env=qs_env, qmmm_env=qmmm_env)
936 qs_env=qs_env)
989 CALL get_qs_env(qs_env=qs_env, &
1167 CALL get_qs_env(qs_env=qs_env, input=input)
1222 CALL get_qs_env(qs_env=qs_env, input=input)
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H A Dqs_scf_initialization.F324 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
403 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
444 CALL get_qs_env(qs_env=qs_env, &
584 CALL get_qs_env(qs_env=qs_env, &
687 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
1069 CALL scf_env_initial_rho_setup(scf_env, qs_env=qs_env, &
1077 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
1081 qs_env=qs_env)
1089 CALL conditional_calc_image_matrix(qs_env=qs_env, &
1144 qs_env=qs_env, dt=1.0_dp, &
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H A Dpao_main.F72 SUBROUTINE pao_init(qs_env, ls_scf_env) argument
88 CALL get_qs_env(qs_env=qs_env, input=input, matrix_s=matrix_s)
93 CALL pao_init_kinds(pao, qs_env)
96 CALL pao_ml_init(pao, qs_env)
121 CALL get_qs_env(qs_env=qs_env, &
137 CALL pao_build_selector(pao, qs_env)
142 CALL pao_param_init(pao, qs_env)
151 CALL pao_ml_predict(pao, qs_env)
157 CALL pao_ml_predict(pao, qs_env)
291 …CALL external_control(should_stop, "PAO", start_time=qs_env%start_time, target_time=qs_env%target_…
[all …]
H A Dqs_force.F252 CALL plus_u(qs_env=qs_env, matrix_w=matrix_w)
285 CALL build_dftb_matrices(qs_env=qs_env, para_env=para_env, &
290 CALL build_xtb_matrices(qs_env=qs_env, para_env=para_env, &
306 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
331 CALL qs_rho_update_rho(rho, qs_env=qs_env)
341 CALL qs_rho_update_rho(rho, qs_env=qs_env)
348 CALL qs_rho_update_rho(rho, qs_env=qs_env)
364 CALL get_qs_env(qs_env=qs_env, &
389 CALL get_qs_env(qs_env=qs_env, force=force)
406 CALL get_qs_env(qs_env=qs_env, virial=virial, energy=energy)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_environment_types.F871 NULLIFY (qs_env%mos)
895 NULLIFY (qs_env%oce)
920 NULLIFY (qs_env%rtp)
930 qs_env%ref_count = 1
955 qs_env%sim_step = 0
1317 ALLOCATE (qs_env)
1335 qs_env%ref_count = qs_env%ref_count + 1
1355 qs_env%ref_count = qs_env%ref_count - 1
1403 IF (ASSOCIATED(qs_env%oce)) CALL deallocate_oce_set(qs_env%oce)
1536 IF (ASSOCIATED(qs_env%rhs)) DEALLOCATE (qs_env%rhs)
[all …]
H A Dqs_energy_init.F176 CALL get_qs_env(qs_env=qs_env, molecule_set=molecule_set, natom=natom)
299 CALL build_se_core_matrix(qs_env=qs_env, para_env=para_env, &
303 CALL get_qs_env(qs_env=qs_env, dispersion_env=dispersion_env, energy=energy)
306 CALL build_dftb_matrices(qs_env=qs_env, para_env=para_env, &
308 CALL calculate_dftb_dispersion(qs_env=qs_env, para_env=para_env, &
312 CALL build_xtb_matrices(qs_env=qs_env, para_env=para_env, &
314 CALL get_qs_env(qs_env=qs_env, dispersion_env=dispersion_env, energy=energy)
318 CALL build_core_hamiltonian_matrix(qs_env=qs_env, calculate_forces=.FALSE.)
331 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
334 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
[all …]
H A Dqs_update_s_mstruct.F79 CALL get_qs_env(qs_env, &
86 qs_env%qs_charges%total_rho_core_rspace = qs_env%local_rho_set%rhoz_tot
108 qs_env%qs_charges%total_rho_core_rspace, qs_env)
135 CALL cp_ddapc_init(qs_env)
141 CALL qs_env_rebuild_rho(qs_env=qs_env)
228 ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets))
290 CALL qs_rho_rebuild(rho, qs_env=qs_env, &
294 CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, &
298 CALL qs_rho_rebuild(rho_aux_fit, qs_env=qs_env, &
301 CALL qs_rho_rebuild(rho_aux_fit_buffer, qs_env=qs_env, &
[all …]
H A Dqs_linres_module.F122 NULLIFY (qs_env)
129 CALL force_env_get(force_env, qs_env=qs_env)
131 qs_env => force_env%qmmm_env%qs_env
136 qs_env%linres_run = .TRUE.
190 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
279 CALL set_qs_env(qs_env=qs_env, linres_control=linres_control)
281 CALL get_qs_env(qs_env=qs_env, linres_control=linres_control, &
302 CALL qs_rho_update_rho(rho, qs_env=qs_env)
564 CALL polar_env_init(qs_env)
567 CALL polar_polar(qs_env)
[all …]
H A Dqs_core_hamiltonian.F198 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
249 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env)
253 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
257 CALL get_qs_env(qs_env=qs_env, rho=rho)
346 CALL get_qs_env(qs_env=qs_env, matrix_h_kp=matrix_h)
386 CALL get_qs_env(qs_env=qs_env, sap_oce=sap_oce)
389 CALL get_qs_env(qs_env=qs_env, oce=oce)
425 CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env)
485 IF (calculate_forces) CALL get_qs_env(qs_env=qs_env, force=force)
487 CALL get_qs_env(qs_env=qs_env, virial=virial)
[all …]
H A Dqs_wf_history_methods.F566 CALL qs_rho_update_rho(rho, qs_env=qs_env)
616 CALL qs_rho_update_rho(rho, qs_env=qs_env)
648 CALL qs_rho_update_rho(rho, qs_env=qs_env)
692 CALL qs_rho_update_rho(rho, qs_env=qs_env)
738 CALL qs_rho_update_rho(rho, qs_env=qs_env)
798 CALL qs_rho_update_rho(rho, qs_env=qs_env)
858 CALL qs_rho_update_rho(rho, qs_env=qs_env)
936 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1018 qs_env=qs_env, dt=dt)
1140 CALL set_qs_env(qs_env=qs_env, &
[all …]
H A Dcp_ddapc.F119 CALL get_qs_env(qs_env, &
183 qs_env=qs_env, calculate_forces=.FALSE.)
196 qs_env=qs_env, calculate_forces=.FALSE.)
271 CALL get_qs_env(qs_env=qs_env, &
293 CALL get_ddapc(qs_env, &
302 CALL get_ddapc(qs_env, &
329 CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_qm, &
333 CALL ewald_ddapc_force(qs_env, qs_env%cp_ddapc_ewald%coeff_mm, &
390 CALL get_qs_env(qs_env=qs_env, &
409 CALL get_ddapc(qs_env, &
[all …]
H A Dqmmm_image_charge.F306 CALL get_qs_env(qs_env=qs_env, &
374 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
380 CALL get_qs_env(qs_env=qs_env, &
493 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
499 CALL get_qs_env(qs_env=qs_env, &
591 ipiv=qs_env%ipiv, qs_env=qs_env, qmmm_env=qmmm_env)
596 ipiv=qs_env%ipiv, qs_env=qs_env, qmmm_env=qmmm_env)
925 qs_env=qs_env)
978 CALL get_qs_env(qs_env=qs_env, &
1156 CALL get_qs_env(qs_env=qs_env, input=input)
[all …]
H A Dqs_energy.F71 CALL qs_env_rebuild_pw_env(qs_env)
73 CALL get_qs_env(qs_env=qs_env, run_rtp=run_rtp)
77 CALL qs_energies_init(qs_env, my_calc_forces)
78 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, energy=energy)
82 CALL ls_scf(qs_env=qs_env)
84 CALL almo_entry_scf(qs_env=qs_env, calc_forces=my_calc_forces)
86 CALL scf(qs_env=qs_env)
89 CALL qs_energies_mp2(qs_env, my_calc_forces)
105 IF (ASSOCIATED(qs_env%mp2_env)) THEN
111 CALL qs_energies_properties(qs_env)
[all …]
H A Dqs_scf_initialization.F324 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
403 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
444 CALL get_qs_env(qs_env=qs_env, &
583 CALL get_qs_env(qs_env=qs_env, &
663 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
1045 CALL scf_env_initial_rho_setup(scf_env, qs_env=qs_env, &
1053 CALL wfi_update(qs_env%wf_history, qs_env=qs_env, dt=1.0_dp)
1057 qs_env=qs_env)
1065 CALL conditional_calc_image_matrix(qs_env=qs_env, &
1120 qs_env=qs_env, dt=1.0_dp, &
[all …]
H A Dpao_main.F72 SUBROUTINE pao_init(qs_env, ls_scf_env) argument
88 CALL get_qs_env(qs_env=qs_env, input=input, matrix_s=matrix_s)
93 CALL pao_init_kinds(pao, qs_env)
96 CALL pao_ml_init(pao, qs_env)
121 CALL get_qs_env(qs_env=qs_env, &
137 CALL pao_build_selector(pao, qs_env)
142 CALL pao_param_init(pao, qs_env)
151 CALL pao_ml_predict(pao, qs_env)
157 CALL pao_ml_predict(pao, qs_env)
291 …CALL external_control(should_stop, "PAO", start_time=qs_env%start_time, target_time=qs_env%target_…
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Drt_propagation.F116 CALL force_env_get(force_env=force_env, qs_env=qs_env, globenv=globenv)
125 CALL get_qs_env(qs_env=qs_env, rtp=rtp, input=input)
198 CALL get_qs_env(qs_env, &
291 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, rtp=rtp, energy=energy)
411 qs_env%sim_step = 0
417 qs_env%run_rtp = .TRUE.
418 ALLOCATE (qs_env%rtp)
420 … CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
449 ALLOCATE (qs_env%rtp)
451 … CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Drt_propagation.F117 CALL force_env_get(force_env=force_env, qs_env=qs_env, globenv=globenv)
126 CALL get_qs_env(qs_env=qs_env, rtp=rtp, input=input)
200 CALL get_qs_env(qs_env, &
293 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, rtp=rtp, energy=energy)
413 qs_env%sim_step = 0
419 qs_env%run_rtp = .TRUE.
420 ALLOCATE (qs_env%rtp)
422 … CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
451 ALLOCATE (qs_env%rtp)
453 … CALL rt_prop_create(qs_env%rtp, qs_env%mos, qs_env%mpools, dft_control, matrix_s(1)%matrix, &
[all …]

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