| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_local_properties.F | 280 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc local
379 pv_loc = 0.0_dp
391 (pv_loc(1, 1) + pv_loc(2, 2) + pv_loc(3, 3))/3.0_dp, det_3x3(pv_loc)
|
| H A D | qs_core_energies.F | 214 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc local
283 pv_loc = 0.0_dp
313 CALL virial_pair_force(pv_loc, 1._dp, deab, rab)
325 virial%pv_virial = virial%pv_virial + pv_loc
326 virial%pv_hartree = virial%pv_hartree + pv_loc
|
| H A D | qs_kinetic.F | 167 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc, pv_thread local
239 pv_loc = virial%pv_virial
450 virial%pv_ekin = virial%pv_virial - pv_loc
|
| H A D | core_ae.F | 113 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc, pv_thread local
157 pv_loc = virial%pv_virial
481 virial%pv_ppl = virial%pv_virial - pv_loc
|
| H A D | core_ppnl.F | 120 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc, pv_thread local
171 pv_loc = virial%pv_virial
601 virial%pv_ppnl = virial%pv_virial - pv_loc
|
| H A D | core_ppl.F | 124 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc, pv_thread local
193 pv_loc = virial%pv_virial
539 virial%pv_ppl = virial%pv_virial - pv_loc
|
| H A D | qs_overlap.F | 198 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc, pv_thread local
283 pv_loc = virial%pv_virial
518 virial%pv_overlap = virial%pv_virial - pv_loc
|
| H A D | qs_ks_methods.F | 223 REAL(KIND=dp), DIMENSION(3, 3) :: h_stress, pv_loc local
699 pv_loc = virial%pv_virial
710 virial%pv_hartree = virial%pv_hartree + (virial%pv_virial - pv_loc)
|
| H A D | qs_dispersion_pairpot.F | 1216 REAL(KIND=dp), DIMENSION(3, 3) :: dvirial, pv_loc, pv_virial_thread local
1304 pv_loc = virial%pv_virial
2089 virial%pv_vdw = virial%pv_virial - pv_loc
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_local_properties.F | 275 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc local
374 pv_loc = 0.0_dp
386 (pv_loc(1, 1) + pv_loc(2, 2) + pv_loc(3, 3))/3.0_dp, det_3x3(pv_loc)
|
| H A D | qs_core_energies.F | 214 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc local
283 pv_loc = 0.0_dp
313 CALL virial_pair_force(pv_loc, 1._dp, deab, rab)
325 virial%pv_virial = virial%pv_virial + pv_loc
326 virial%pv_hartree = virial%pv_hartree + pv_loc
|
| H A D | qs_kinetic.F | 124 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc local
193 pv_loc = virial%pv_virial
364 virial%pv_ekin = virial%pv_virial - pv_loc
|
| H A D | core_ae.F | 107 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc local
144 pv_loc = virial%pv_virial
409 virial%pv_ppl = virial%pv_virial - pv_loc
|
| H A D | core_ppnl.F | 123 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc local
170 pv_loc = virial%pv_virial
541 virial%pv_ppnl = virial%pv_virial - pv_loc
|
| H A D | core_ppl.F | 121 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc local
183 pv_loc = virial%pv_virial
501 virial%pv_ppl = virial%pv_virial - pv_loc
|
| H A D | qs_overlap.F | 152 REAL(KIND=dp), DIMENSION(3, 3) :: pv_loc local
237 pv_loc = virial%pv_virial
431 virial%pv_overlap = virial%pv_virial - pv_loc
|
| H A D | qs_ks_methods.F | 220 REAL(KIND=dp), DIMENSION(3, 3) :: h_stress, pv_loc local
684 pv_loc = virial%pv_virial
695 virial%pv_hartree = virial%pv_hartree + (virial%pv_virial - pv_loc)
|
| H A D | qs_dispersion_pairpot.F | 882 REAL(KIND=dp), DIMENSION(3, 3) :: dvirial, pv_loc, pv_virial_thread local
970 pv_loc = virial%pv_virial
1755 virial%pv_vdw = virial%pv_virial - pv_loc
|