/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_vxc.F | 117 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., &
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H A D | qs_ks_utils.F | 161 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)
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H A D | xc_pot_saop.F | 138 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_vxc.F | 117 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., &
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H A D | qs_ks_utils.F | 159 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)
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H A D | xc_pot_saop.F | 135 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)
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/EDIP__MD_506186535567_002/ |
H A D | EDIP.c | 202 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
H A D | ewald_disp.h | 85 void compute_virial();
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H A D | ewald_disp.cpp | 761 compute_virial(); in compute() 1130 void EwaldDisp::compute_virial() in compute_virial() function in EwaldDisp
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
H A D | xc.F | 114 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
H A D | xc.F | 114 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 …]
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