| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xc_adiabatic_utils.F | 152 adiabatic_rescale_factor=scale_dEx1)
155 adiabatic_rescale_factor=scale_dEx2)
163 just_energy=just_energy, adiabatic_rescale_factor=scale_dDFA)
167 just_energy=just_energy, adiabatic_rescale_factor=scale_dDFA)
172 … CALL calculate_vxc_atom(qs_env, just_energy, energy%exc1, adiabatic_rescale_factor=scale_dDFA)
|
| H A D | qs_vxc.F | 100 just_energy, edisp, dispersion_env, adiabatic_rescale_factor, & argument
111 REAL(KIND=dp), INTENT(in), OPTIONAL :: adiabatic_rescale_factor local
149 IF (PRESENT(adiabatic_rescale_factor)) THEN
150 my_adiabatic_rescale_factor = adiabatic_rescale_factor
|
| H A D | qs_vxc_atom.F | 84 adiabatic_rescale_factor, kind_set_external, & argument
92 REAL(dp), INTENT(IN), OPTIONAL :: adiabatic_rescale_factor local
156 IF (PRESENT(adiabatic_rescale_factor)) THEN
157 my_adiabatic_rescale_factor = adiabatic_rescale_factor
334 … epr_xc=epr_xc, adiabatic_rescale_factor=my_adiabatic_rescale_factor)
343 … epr_xc=epr_xc, adiabatic_rescale_factor=my_adiabatic_rescale_factor)
|
| H A D | hfx_derivatives.F | 114 irep, use_virial, adiabatic_rescale_factor, resp_only) argument
123 REAL(dp), INTENT(IN), OPTIONAL :: adiabatic_rescale_factor local
282 IF (PRESENT(adiabatic_rescale_factor)) THEN
283 my_adiabatic_rescale_factor = adiabatic_rescale_factor
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xc_adiabatic_utils.F | 150 adiabatic_rescale_factor=scale_dEx1)
152 adiabatic_rescale_factor=scale_dEx2)
160 just_energy=just_energy, adiabatic_rescale_factor=scale_dDFA)
164 just_energy=just_energy, adiabatic_rescale_factor=scale_dDFA)
169 CALL calculate_vxc_atom(qs_env, just_energy, adiabatic_rescale_factor=scale_dDFA)
|
| H A D | qs_vxc.F | 100 just_energy, edisp, dispersion_env, adiabatic_rescale_factor, & argument
111 REAL(KIND=dp), INTENT(in), OPTIONAL :: adiabatic_rescale_factor local
149 IF (PRESENT(adiabatic_rescale_factor)) THEN
150 my_adiabatic_rescale_factor = adiabatic_rescale_factor
|
| H A D | qs_vxc_atom.F | 79 SUBROUTINE calculate_vxc_atom(qs_env, energy_only, gradient_atom_set, adiabatic_rescale_factor) argument
85 REAL(dp), INTENT(IN), OPTIONAL :: adiabatic_rescale_factor local
144 IF (PRESENT(adiabatic_rescale_factor)) THEN
145 my_adiabatic_rescale_factor = adiabatic_rescale_factor
317 … epr_xc=epr_xc, adiabatic_rescale_factor=my_adiabatic_rescale_factor)
326 … epr_xc=epr_xc, adiabatic_rescale_factor=my_adiabatic_rescale_factor)
|
| H A D | hfx_derivatives.F | 112 irep, use_virial, adiabatic_rescale_factor) argument
120 REAL(dp), INTENT(IN), OPTIONAL :: adiabatic_rescale_factor local
277 IF (PRESENT(adiabatic_rescale_factor)) THEN
278 my_adiabatic_rescale_factor = adiabatic_rescale_factor
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/ |
| H A D | xc_atom.F | 58 … lsd, na, nr, exc, vxc, vxg, vtau, energy_only, epr_xc, adiabatic_rescale_factor) argument
83 REAL(dp), INTENT(IN), OPTIONAL :: adiabatic_rescale_factor local
98 IF (PRESENT(adiabatic_rescale_factor)) THEN
99 my_adiabatic_rescale_factor = adiabatic_rescale_factor
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/xc/ |
| H A D | xc_atom.F | 58 … lsd, na, nr, exc, vxc, vxg, vtau, energy_only, epr_xc, adiabatic_rescale_factor) argument
83 REAL(dp), INTENT(IN), OPTIONAL :: adiabatic_rescale_factor local
98 IF (PRESENT(adiabatic_rescale_factor)) THEN
99 my_adiabatic_rescale_factor = adiabatic_rescale_factor
|