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Searched refs:compute_virial (Results 1 – 11 of 11) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_vxc.F117 LOGICAL :: compute_virial, do_adiabatic_rescaling, my_just_energy, rho_g_valid, & local
169 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
305 compute_virial=compute_virial, &
413 CPASSERT(.NOT. compute_virial)
418 compute_virial=.FALSE., &
485 CPASSERT(.NOT. compute_virial)
490 compute_virial=.FALSE., &
530 CPASSERT(.NOT. compute_virial)
535 compute_virial=.FALSE., &
713 compute_virial=.FALSE., &
H A Dqs_ks_utils.F161 LOGICAL :: compute_virial, in_range, & local
197 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
320 CPASSERT(.NOT. compute_virial)
323 … pw_pool=xc_pw_pool, compute_virial=.FALSE., virial_xc=virial_xc_tmp)
406 LOGICAL :: compute_virial, uniform_occupation local
446 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
636 CPASSERT(.NOT. compute_virial)
639 … pw_pool=xc_pw_pool, compute_virial=compute_virial, virial_xc=virial_xc_tmp)
H A Dxc_pot_saop.F138 LOGICAL :: compute_virial, gapw, lsd local
180 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
251 CPASSERT(.NOT. compute_virial)
257 compute_virial=.FALSE., virial_xc=virial_xc_tmp)
264 CPASSERT(.NOT. compute_virial)
270 compute_virial=.FALSE., virial_xc=virial_xc_tmp)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_vxc.F117 LOGICAL :: compute_virial, do_adiabatic_rescaling, my_just_energy, rho_g_valid, & local
169 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
305 compute_virial=compute_virial, &
413 CPASSERT(.NOT. compute_virial)
418 compute_virial=.FALSE., &
485 CPASSERT(.NOT. compute_virial)
490 compute_virial=.FALSE., &
530 CPASSERT(.NOT. compute_virial)
535 compute_virial=.FALSE., &
713 compute_virial=.FALSE., &
H A Dqs_ks_utils.F159 LOGICAL :: compute_virial, in_range, & local
195 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
318 CPASSERT(.NOT. compute_virial)
321 … pw_pool=xc_pw_pool, compute_virial=.FALSE., virial_xc=virial_xc_tmp)
404 LOGICAL :: compute_virial, uniform_occupation local
444 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
634 CPASSERT(.NOT. compute_virial)
637 … pw_pool=xc_pw_pool, compute_virial=compute_virial, virial_xc=virial_xc_tmp)
H A Dxc_pot_saop.F135 LOGICAL :: compute_virial, gapw, lsd local
177 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
248 CPASSERT(.NOT. compute_virial)
254 compute_virial=.FALSE., virial_xc=virial_xc_tmp)
261 CPASSERT(.NOT. compute_virial)
267 compute_virial=.FALSE., virial_xc=virial_xc_tmp)
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EDIP__MD_506186535567_002/
H A DEDIP.c202 int compute_energy, compute_forces, compute_virial; in compute() local
318 compute_virial = (virial != 0); in compute()
322 if (compute_virial) { compute_forces = 1; } in compute()
345 if (compute_virial) in compute()
496 if (compute_virial) in compute()
588 if (compute_virial) in compute()
631 if (compute_virial) in compute()
/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/
H A Dewald_disp.h85 void compute_virial();
H A Dewald_disp.cpp761 compute_virial(); in compute()
1130 void EwaldDisp::compute_virial() in compute_virial() function in EwaldDisp
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/
H A Dxc.F114 pw_pool, compute_virial, virial_xc, exc_r) argument
119 LOGICAL, INTENT(IN) :: compute_virial local
139 pw_pool=pw_pool, compute_virial=compute_virial, virial_xc=virial_xc)
185 LOGICAL, PARAMETER :: compute_virial = .FALSE. local
250 compute_virial=compute_virial, virial_xc=virial_xc)
259 pw_pool=pw_pool, compute_virial=compute_virial, virial_xc=virial_xc)
525 LOGICAL, PARAMETER :: compute_virial = .FALSE. local
636 compute_virial=compute_virial, virial_xc=virial_xc)
1066 pw_pool, compute_virial, virial_xc, exc_r) argument
1072 LOGICAL :: compute_virial local
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/xc/
H A Dxc.F114 pw_pool, compute_virial, virial_xc, exc_r) argument
119 LOGICAL, INTENT(IN) :: compute_virial local
139 pw_pool=pw_pool, compute_virial=compute_virial, virial_xc=virial_xc)
185 LOGICAL, PARAMETER :: compute_virial = .FALSE. local
250 compute_virial=compute_virial, virial_xc=virial_xc)
259 pw_pool=pw_pool, compute_virial=compute_virial, virial_xc=virial_xc)
525 LOGICAL, PARAMETER :: compute_virial = .FALSE. local
636 compute_virial=compute_virial, virial_xc=virial_xc)
1066 pw_pool, compute_virial, virial_xc, exc_r) argument
1072 LOGICAL :: compute_virial local
[all …]