| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | ewalds.F | 99 LOGICAL :: atenergy, atstress, use_charge_array local
116 atenergy = PRESENT(e_coulomb)
117 IF (atenergy) atenergy = ASSOCIATED(e_coulomb)
118 IF (atenergy) e_coulomb = 0._dp
219 IF (atenergy) THEN
273 IF (atenergy) e_coulomb = e_coulomb*pref
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| H A D | hartree_local_methods.F | 226 LOGICAL :: atenergy, core_charge, my_periodic, & local
307 atenergy = .FALSE.
309 atenergy = atprop%energy
310 IF (atenergy) THEN
417 nchan_0, nspins, max_iso_not0, atenergy, atprop%ate1c)
535 nchan_0, nspins, max_iso_not0, atenergy, ate1c) argument
547 LOGICAL, INTENT(IN) :: atenergy local
592 IF (atenergy) THEN
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| H A D | qs_core_energies.F | 209 LOGICAL :: atenergy, only_molecule, use_virial local
267 atenergy = .FALSE.
270 atenergy = .TRUE.
302 IF (atenergy) THEN
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| H A D | qs_gcp_method.F | 74 LOGICAL :: atenergy, atstress, use_virial, verbose local
120 atenergy = atprop%energy
121 IF (atenergy) THEN
239 IF (atenergy) THEN
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| H A D | qs_dispersion_pairpot.F | 868 LOGICAL :: atenergy, atstress, debug, debugall, debugx, domol, floating_a, floating_b, & local
932 atenergy = atprop%energy
933 IF (atenergy) THEN
1214 IF (atenergy) THEN
1261 IF (atenergy) THEN
1430 IF (atenergy) THEN
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | ewalds.F | 99 LOGICAL :: atenergy, atstress, use_charge_array local
116 atenergy = PRESENT(e_coulomb)
117 IF (atenergy) atenergy = ASSOCIATED(e_coulomb)
118 IF (atenergy) e_coulomb = 0._dp
219 IF (atenergy) THEN
273 IF (atenergy) e_coulomb = e_coulomb*pref
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| H A D | hartree_local_methods.F | 229 LOGICAL :: atenergy, core_charge, my_periodic, & local
295 atenergy = .FALSE.
297 atenergy = atprop%energy
298 IF (atenergy) THEN
405 nchan_0, nspins, max_iso_not0, atenergy, atprop%ate1c)
523 nchan_0, nspins, max_iso_not0, atenergy, ate1c) argument
535 LOGICAL, INTENT(IN) :: atenergy local
580 IF (atenergy) THEN
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| H A D | qs_gcp_method.F | 74 LOGICAL :: atenergy, atstress, use_virial, verbose local
120 atenergy = atprop%energy
121 IF (atenergy) THEN
239 IF (atenergy) THEN
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| H A D | qs_core_energies.F | 209 LOGICAL :: atenergy, only_molecule, use_virial local
267 atenergy = .FALSE.
270 atenergy = .TRUE.
302 IF (atenergy) THEN
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| H A D | qs_dispersion_pairpot.F | 1202 LOGICAL :: atenergy, atstress, debug, debugall, debugx, domol, floating_a, floating_b, & local
1266 atenergy = atprop%energy
1267 IF (atenergy) THEN
1548 IF (atenergy) THEN
1595 IF (atenergy) THEN
1764 IF (atenergy) THEN
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