/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_ot_eigensolver.F | 88 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
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H A D | qs_scf_loop_utils.F | 90 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, &
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H A D | qs_ot_scf.F | 124 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
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H A D | qs_dispersion_nonloc.F | 174 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 …]
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H A D | qs_ot_minimizer.F | 80 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.
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H A D | qs_ks_methods.F | 569 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
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H A D | xas_tp_scf.F | 149 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)
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H A D | qs_vxc_atom.F | 83 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
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H A D | qs_scf.F | 326 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)
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H A D | qs_ot_types.F | 169 LOGICAL :: energy_only component 261 qs_ot_env%energy_only = .FALSE.
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H A D | qs_linres_epr_nablavks.F | 957 CALL calculate_vxc_atom(qs_env=qs_env, energy_only=.FALSE., exc1=exc1, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_ot_eigensolver.F | 88 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
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H A D | qs_scf_loop_utils.F | 90 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, &
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H A D | qs_ot_scf.F | 124 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
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H A D | qs_dispersion_nonloc.F | 174 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 …]
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H A D | qs_ot_minimizer.F | 80 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.
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H A D | xas_tp_scf.F | 149 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)
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H A D | qs_ks_methods.F | 1077 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
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H A D | qs_vxc_atom.F | 79 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
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H A D | qs_scf.F | 324 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)
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H A D | qs_ot_types.F | 169 LOGICAL :: energy_only component 261 qs_ot_env%energy_only = .FALSE.
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/ |
H A D | vdw.py | 136 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:
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
H A D | xc_atom.F | 58 … 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
H A D | xc_atom.F | 58 … 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
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | xctest_qe_libxc.f90 | 629 IF (.NOT. energy_only) THEN 757 IF (.NOT. energy_only) THEN 908 IF (.NOT. energy_only) THEN
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