/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_kinetic.F | 162 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
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H A D | fist_pol_scf.F | 195 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 …]
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H A D | qs_overlap.F | 192 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 …]
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H A D | ewalds_multipole.F | 118 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 …]
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H A D | ewalds_multipole_sr.fypp | 99 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 …]
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H A D | se_fock_matrix_integrals.F | 1067 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
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H A D | se_fock_matrix_coulomb.F | 695 … 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, &
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H A D | fist_force.F | 390 … thermo%e_self, multipoles%task, do_correction_bonded=.TRUE., do_forces=.TRUE., &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_kinetic.F | 119 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
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H A D | fist_pol_scf.F | 195 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 …]
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H A D | qs_overlap.F | 146 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
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H A D | ewalds_multipole.F | 121 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 …]
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H A D | ewalds_multipole_sr.fypp | 99 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 …]
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H A D | se_fock_matrix_integrals.F | 1067 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
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H A D | se_fock_matrix_coulomb.F | 695 … 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, &
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H A D | fist_force.F | 390 … thermo%e_self, multipoles%task, do_correction_bonded=.TRUE., do_forces=.TRUE., &
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/dports/science/py-ase/ase-3.22.0/ase/calculators/ |
H A D | dftb.py | 109 self.do_forces = False 261 if self.do_forces: 279 self.do_forces = True 308 if self.do_forces:
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