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Searched refs:do_forces (Results 1 – 17 of 17) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_kinetic.F162 LOGICAL :: do_forces, do_symmetric, dokp, found, & local
214 do_forces = .FALSE.
215 IF (PRESENT(calculate_forces)) do_forces = calculate_forces
235 IF (do_forces) THEN
275 IF (do_forces) THEN
355 IF (do_forces) THEN
387 … IF (do_forces .AND. ASSOCIATED(p_block) .AND. ((iatom /= jatom) .OR. use_virial)) THEN
421 IF (do_forces) DEALLOCATE (pab, dab)
434 IF (do_forces) THEN
448 IF (do_forces .AND. use_virial) THEN
H A Dfist_pol_scf.F195 multipoles, do_correction_bonded=.TRUE., do_forces=.FALSE., &
286 multipoles, do_correction_bonded=.TRUE., do_forces=.TRUE., &
414 multipoles, do_correction_bonded=.TRUE., do_forces=.FALSE., &
423 multipoles, do_correction_bonded=.TRUE., do_forces=.FALSE., &
459 multipoles, do_correction_bonded=.TRUE., do_forces=.FALSE., &
500 multipoles, do_correction_bonded=.TRUE., do_forces=.FALSE., &
579 multipoles, do_correction_bonded=.TRUE., do_forces=.TRUE., &
610 multipoles, do_correction_bonded=.TRUE., do_forces=.TRUE., &
672 … multipoles, do_correction_bonded, do_forces, do_stress, do_efield, iw2, & argument
686 LOGICAL, INTENT(IN) :: do_correction_bonded, do_forces, & local
[all …]
H A Dqs_overlap.F192 LOGICAL :: do_forces, do_symmetric, dokp, found, & local
245 do_forces = calculate_forces
247 do_forces = .FALSE.
280 IF (do_forces) THEN
289 IF (do_forces) THEN
325 IF (do_forces) ALLOCATE (pmat(ldsab, ldsab))
408 IF (do_forces) THEN
459 … IF (do_forces .AND. ASSOCIATED(p_block) .AND. ((iatom /= jatom) .OR. use_virial)) THEN
488 IF (do_forces) DEALLOCATE (pmat)
503 IF (do_forces) THEN
[all …]
H A Dewalds_multipole.F118 task, do_correction_bonded, do_forces, do_stress, & argument
131 LOGICAL, INTENT(IN) :: do_correction_bonded, do_forces, & local
169 check_forces = do_forces .EQV. (PRESENT(forces_local) .AND. PRESENT(forces_glob))
265 cell, e_bonded, my_task, do_forces, do_efield, do_stress, &
359 LOGICAL, INTENT(IN) :: do_forces, do_efield, do_stress local
536 LOGICAL, INTENT(IN) :: do_forces, do_efield, do_stress local
644 local_particles, energy, task, do_forces, do_efield, do_stress, & argument
653 LOGICAL, INTENT(IN) :: do_forces, do_efield, do_stress local
841 IF (do_forces .OR. do_efield) THEN
852 IF (do_forces) THEN
[all …]
H A Dewalds_multipole_sr.fypp99 force_eval = do_forces .OR.do_efield1
105 IF (task(1,2)) force_eval = force_eval.OR. do_forces
118 IF (task(2,2).OR.task(3,1)) force_eval = force_eval.OR. do_forces
136 IF (task(3,2)) force_eval = force_eval.OR. do_forces
361 IF (do_forces.OR.do_stress) THEN
432 IF (do_forces.OR.do_stress) THEN
557 IF (do_forces.OR.do_stress) THEN
642 IF (do_forces.OR.do_stress) THEN
986 IF (do_forces.OR.do_stress) THEN
1077 IF (do_forces.OR.do_stress) THEN
[all …]
H A Dse_fock_matrix_integrals.F1067 SUBROUTINE se_coulomb_ij_interaction(atom_a, atom_b, my_task, do_forces, do_efield, & argument
1073 LOGICAL, INTENT(IN) :: do_forces, do_efield, do_stress local
1137 IF (do_forces) THEN
H A Dse_fock_matrix_coulomb.F695 … do_correction_bonded=.FALSE., do_forces=.TRUE., do_stress=use_virial, do_efield=.TRUE., &
706 do_correction_bonded=.FALSE., do_forces=.FALSE., do_stress=.FALSE., do_efield=.TRUE., &
1013 CALL se_coulomb_ij_interaction(iatom, jatom, task, do_forces=calculate_forces, &
H A Dfist_force.F390 … thermo%e_self, multipoles%task, do_correction_bonded=.TRUE., do_forces=.TRUE., &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_kinetic.F119 LOGICAL :: do_forces, do_symmetric, dokp, found, & local
168 do_forces = .FALSE.
169 IF (PRESENT(calculate_forces)) do_forces = calculate_forces
189 IF (do_forces) THEN
222 IF (do_forces) THEN
293 IF (do_forces) THEN
322 … IF (do_forces .AND. ASSOCIATED(p_block) .AND. ((iatom /= jatom) .OR. use_virial)) THEN
359 IF (do_forces) DEALLOCATE (pab, dab)
363 IF (do_forces .AND. use_virial) THEN
H A Dfist_pol_scf.F195 multipoles, do_correction_bonded=.TRUE., do_forces=.FALSE., &
286 multipoles, do_correction_bonded=.TRUE., do_forces=.TRUE., &
414 multipoles, do_correction_bonded=.TRUE., do_forces=.FALSE., &
423 multipoles, do_correction_bonded=.TRUE., do_forces=.FALSE., &
459 multipoles, do_correction_bonded=.TRUE., do_forces=.FALSE., &
500 multipoles, do_correction_bonded=.TRUE., do_forces=.FALSE., &
579 multipoles, do_correction_bonded=.TRUE., do_forces=.TRUE., &
610 multipoles, do_correction_bonded=.TRUE., do_forces=.TRUE., &
672 … multipoles, do_correction_bonded, do_forces, do_stress, do_efield, iw2, & argument
686 LOGICAL, INTENT(IN) :: do_correction_bonded, do_forces, & local
[all …]
H A Dqs_overlap.F146 LOGICAL :: do_forces, do_symmetric, dokp, found, & local
199 do_forces = calculate_forces
201 do_forces = .FALSE.
234 IF (do_forces) THEN
241 IF (do_forces) THEN
271 IF (do_forces) ALLOCATE (pmat(ldsab, ldsab))
345 IF (do_forces) THEN
393 … IF (do_forces .AND. ASSOCIATED(p_block) .AND. ((iatom /= jatom) .OR. use_virial)) THEN
424 IF (do_forces) DEALLOCATE (pmat)
430 IF (do_forces .AND. use_virial) THEN
H A Dewalds_multipole.F121 task, do_correction_bonded, do_forces, do_stress, & argument
134 LOGICAL, INTENT(IN) :: do_correction_bonded, do_forces, & local
172 check_forces = do_forces .EQV. (PRESENT(forces_local) .AND. PRESENT(forces_glob))
268 cell, e_bonded, my_task, do_forces, do_efield, do_stress, &
362 LOGICAL, INTENT(IN) :: do_forces, do_efield, do_stress local
539 LOGICAL, INTENT(IN) :: do_forces, do_efield, do_stress local
647 local_particles, energy, task, do_forces, do_efield, do_stress, & argument
656 LOGICAL, INTENT(IN) :: do_forces, do_efield, do_stress local
844 IF (do_forces .OR. do_efield) THEN
855 IF (do_forces) THEN
[all …]
H A Dewalds_multipole_sr.fypp99 force_eval = do_forces .OR.do_efield1
105 IF (task(1,2)) force_eval = force_eval.OR. do_forces
118 IF (task(2,2).OR.task(3,1)) force_eval = force_eval.OR. do_forces
136 IF (task(3,2)) force_eval = force_eval.OR. do_forces
361 IF (do_forces.OR.do_stress) THEN
432 IF (do_forces.OR.do_stress) THEN
557 IF (do_forces.OR.do_stress) THEN
642 IF (do_forces.OR.do_stress) THEN
986 IF (do_forces.OR.do_stress) THEN
1077 IF (do_forces.OR.do_stress) THEN
[all …]
H A Dse_fock_matrix_integrals.F1067 SUBROUTINE se_coulomb_ij_interaction(atom_a, atom_b, my_task, do_forces, do_efield, & argument
1073 LOGICAL, INTENT(IN) :: do_forces, do_efield, do_stress local
1137 IF (do_forces) THEN
H A Dse_fock_matrix_coulomb.F695 … do_correction_bonded=.FALSE., do_forces=.TRUE., do_stress=use_virial, do_efield=.TRUE., &
706 do_correction_bonded=.FALSE., do_forces=.FALSE., do_stress=.FALSE., do_efield=.TRUE., &
1013 CALL se_coulomb_ij_interaction(iatom, jatom, task, do_forces=calculate_forces, &
H A Dfist_force.F390 … thermo%e_self, multipoles%task, do_correction_bonded=.TRUE., do_forces=.TRUE., &
/dports/science/py-ase/ase-3.22.0/ase/calculators/
H A Ddftb.py109 self.do_forces = False
261 if self.do_forces:
279 self.do_forces = True
308 if self.do_forces: