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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_ot_eigensolver.F88 LOGICAL :: energy_only, my_silent, ortho local
227 energy_only = qs_ot_env(1)%energy_only
260 IF (.NOT. energy_only) THEN
267 energy_only = qs_ot_env(1)%energy_only
H A Dqs_scf_loop_utils.F90 energy_only, just_energy, exit_inner_loop) argument
93 LOGICAL :: diis_step, energy_only, just_energy, & local
102 energy_only = .FALSE.
124 energy_only) argument
129 LOGICAL :: diis_step, energy_only local
272 matrix_s, energy_only=energy_only, has_unit_metric=has_unit_metric)
390 matrix_s, energy_only, has_unit_metric) argument
400 LOGICAL, INTENT(INOUT) :: energy_only local
425 total_energy, energy_only, scf_env%iter_delta, &
H A Dqs_ot_scf.F124 energy_only, delta, qs_ot_env) argument
131 LOGICAL, INTENT(INOUT) :: energy_only local
178 IF (.NOT. energy_only) THEN
241 IF (.NOT. energy_only) THEN
278 energy_only = qs_ot_env(1)%energy_only
H A Dqs_dispersion_nonloc.F174 LOGICAL, INTENT(IN) :: energy_only local
208 CPASSERT(.NOT. energy_only)
210 IF (.NOT. energy_only) THEN
311 IF (energy_only) THEN
426 CALL vdW_energy(thetas_g, dispersion_env, Ec_nl, energy_only)
435 IF (energy_only) THEN
586 LOGICAL, INTENT(IN) :: energy_only local
619 IF (.NOT. energy_only) THEN
663 IF (.NOT. energy_only) u_vdW(ig, q2_i) = uu
686 IF (.NOT. energy_only) THEN
[all …]
H A Dqs_ot_minimizer.F80 IF (.NOT. qs_ot_env(1)%energy_only) THEN
177 IF (.NOT. qs_ot_env(1)%energy_only) THEN
303 qs_ot_env(1)%energy_only = .TRUE.
373 qs_ot_env(1)%energy_only = .FALSE.
405 qs_ot_env(1)%energy_only = .TRUE.
445 qs_ot_env(1)%energy_only = .FALSE.
476 qs_ot_env(1)%energy_only = .TRUE.
496 qs_ot_env(1)%energy_only = .FALSE.
H A Dqs_ks_methods.F569 CALL calculate_vxc_atom(qs_env, energy_only=just_energy_xc, exc1=energy%exc1_aux_fit, &
1097 LOGICAL :: c_forces, do_rebuild, energy_only, & local
1106 energy_only = .FALSE.
1107 IF (PRESENT(just_energy)) energy_only = just_energy
1139 just_energy=energy_only, &
1142 IF (.NOT. energy_only) THEN
H A Dxas_tp_scf.F149 LOGICAL :: diis_step, energy_only, exit_loop, gapw local
188 energy_only = .FALSE.
230 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., just_energy=energy_only)
H A Dqs_vxc_atom.F83 SUBROUTINE calculate_vxc_atom(qs_env, energy_only, exc1, gradient_atom_set, & argument
88 LOGICAL, INTENT(IN) :: energy_only local
333 … lsd, na, nr, exc_h, vxc_h, vxg_h, vtau_h, energy_only=energy_only, &
342 … lsd, na, nr, exc_s, vxc_s, vxg_s, vtau_s, energy_only=energy_only, &
371 IF (.NOT. energy_only) THEN
H A Dqs_scf.F326 LOGICAL :: diis_step, do_kpoints, energy_only, exit_inner_loop, exit_outer_loop, & local
437 energy_only, just_energy, exit_inner_loop)
460 just_energy = energy_only
473 … CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
H A Dqs_ot_types.F169 LOGICAL :: energy_only component
261 qs_ot_env%energy_only = .FALSE.
H A Dqs_linres_epr_nablavks.F957 CALL calculate_vxc_atom(qs_env=qs_env, energy_only=.FALSE., exc1=exc1, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_ot_eigensolver.F88 LOGICAL :: energy_only, my_silent, ortho local
227 energy_only = qs_ot_env(1)%energy_only
260 IF (.NOT. energy_only) THEN
267 energy_only = qs_ot_env(1)%energy_only
H A Dqs_scf_loop_utils.F90 energy_only, just_energy, exit_inner_loop) argument
93 LOGICAL :: diis_step, energy_only, just_energy, & local
102 energy_only = .FALSE.
124 energy_only) argument
129 LOGICAL :: diis_step, energy_only local
238 matrix_s, energy_only=energy_only, has_unit_metric=has_unit_metric)
356 matrix_s, energy_only, has_unit_metric) argument
366 LOGICAL, INTENT(INOUT) :: energy_only local
391 total_energy, energy_only, scf_env%iter_delta, &
H A Dqs_ot_scf.F124 energy_only, delta, qs_ot_env) argument
131 LOGICAL, INTENT(INOUT) :: energy_only local
178 IF (.NOT. energy_only) THEN
241 IF (.NOT. energy_only) THEN
278 energy_only = qs_ot_env(1)%energy_only
H A Dqs_dispersion_nonloc.F174 LOGICAL, INTENT(IN) :: energy_only local
208 CPASSERT(.NOT. energy_only)
210 IF (.NOT. energy_only) THEN
311 IF (energy_only) THEN
426 CALL vdW_energy(thetas_g, dispersion_env, Ec_nl, energy_only)
435 IF (energy_only) THEN
586 LOGICAL, INTENT(IN) :: energy_only local
623 IF (.NOT. energy_only) THEN
667 IF (.NOT. energy_only) u_vdW(ig, q2_i) = uu
690 IF (.NOT. energy_only) THEN
[all …]
H A Dqs_ot_minimizer.F80 IF (.NOT. qs_ot_env(1)%energy_only) THEN
177 IF (.NOT. qs_ot_env(1)%energy_only) THEN
303 qs_ot_env(1)%energy_only = .TRUE.
373 qs_ot_env(1)%energy_only = .FALSE.
405 qs_ot_env(1)%energy_only = .TRUE.
445 qs_ot_env(1)%energy_only = .FALSE.
476 qs_ot_env(1)%energy_only = .TRUE.
496 qs_ot_env(1)%energy_only = .FALSE.
H A Dxas_tp_scf.F149 LOGICAL :: diis_step, energy_only, exit_loop, gapw local
188 energy_only = .FALSE.
230 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., just_energy=energy_only)
H A Dqs_ks_methods.F1077 LOGICAL :: c_forces, do_rebuild, energy_only, & local
1086 energy_only = .FALSE.
1087 IF (PRESENT(just_energy)) energy_only = just_energy
1119 just_energy=energy_only, &
1122 IF (.NOT. energy_only) THEN
H A Dqs_vxc_atom.F79 SUBROUTINE calculate_vxc_atom(qs_env, energy_only, gradient_atom_set, adiabatic_rescale_factor) argument
82 LOGICAL, INTENT(IN) :: energy_only local
316 … lsd, na, nr, exc_h, vxc_h, vxg_h, vtau_h, energy_only=energy_only, &
325 … lsd, na, nr, exc_s, vxc_s, vxg_s, vtau_s, energy_only=energy_only, &
354 IF (.NOT. energy_only) THEN
H A Dqs_scf.F324 LOGICAL :: diis_step, do_kpoints, energy_only, exit_inner_loop, exit_outer_loop, & local
425 energy_only, just_energy, exit_inner_loop)
438 just_energy = energy_only
451 … CALL qs_scf_new_mos(qs_env, scf_env, scf_control, scf_section, diis_step, energy_only)
H A Dqs_ot_types.F169 LOGICAL :: energy_only component
261 qs_ot_env%energy_only = .FALSE.
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/
H A Dvdw.py136 verbose=False, energy_only=False): argument
193 self.energy_only = energy_only
283 if not self.energy_only:
708 if not self.energy_only:
715 if self.energy_only:
745 if not self.energy_only:
761 if not self.energy_only:
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/
H A Dxc_atom.F58 … lsd, na, nr, exc, vxc, vxg, vtau, energy_only, epr_xc, adiabatic_rescale_factor) argument
82 LOGICAL, INTENT(IN), OPTIONAL :: energy_only, epr_xc local
96 IF (PRESENT(energy_only)) my_only_energy = energy_only
/dports/science/cp2k-data/cp2k-7.1.0/src/xc/
H A Dxc_atom.F58 … lsd, na, nr, exc, vxc, vxg, vtau, energy_only, epr_xc, adiabatic_rescale_factor) argument
82 LOGICAL, INTENT(IN), OPTIONAL :: energy_only, epr_xc local
96 IF (PRESENT(energy_only)) my_only_energy = energy_only
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dxctest_qe_libxc.f90629 IF (.NOT. energy_only) THEN
757 IF (.NOT. energy_only) THEN
908 IF (.NOT. energy_only) THEN

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