| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xas_env_types.F | 90 REAL(dp) :: ip_energy, occ_estate, unoccupied_eps, xas_nelectron, homo_occ component
159 … stogto_overlap, occ_estate, xas_nelectron, xas_estate, nexc_atoms, nexc_search, spin_channel, & argument
189 REAL(dp), INTENT(OUT), OPTIONAL :: occ_estate, xas_nelectron local
204 IF (PRESENT(xas_nelectron)) xas_nelectron = xas_env%xas_nelectron
257 xas_estate, xas_nelectron, homo_occ, scf_env, scf_control) argument
265 REAL(dp), INTENT(IN), OPTIONAL :: xas_nelectron, homo_occ local
280 IF (PRESENT(xas_nelectron)) xas_env%xas_nelectron = xas_nelectron
|
| H A D | qs_mo_occupation.F | 414 xas_nelectron local
433 …CALL get_xas_env(xas_env=xas_env, xas_nelectron=xas_nelectron, occ_estate=occ_estate, xas_estate=x…
434 nomo = INT(xas_nelectron + 1 - occ_estate)
435 IF (MOD(xas_nelectron + 1 - occ_estate, 1.0_dp) > EPSILON(0.0_dp)) nomo = nomo + 1
440 …IF (el_count > xas_nelectron) mo_set%occupation_numbers(nomo) = mo_set%occupation_numbers(nomo) - …
442 is_large = ABS(el_count - xas_nelectron) > xas_nelectron*EPSILON(el_count)
549 nelec = xas_nelectron
|
| H A D | xas_restart.F | 117 xas_nelectron, xas_nelectron_read local
174 xas_nelectron=xas_nelectron, nexc_search=nexc_search, &
291 REAL(dp) :: occ_estate, xas_nelectron local
303 xas_nelectron=xas_nelectron, nexc_search=nexc_search, nexc_atoms=nexc_atoms)
335 WRITE (rst_unit) nexc_search, nexc_atoms, occ_estate, xas_nelectron
|
| H A D | xas_methods.F | 171 REAL(dp) :: maxocc, occ_estate, tmp, xas_nelectron local
426 CALL get_xas_env(xas_env, occ_estate=occ_estate, xas_nelectron=xas_nelectron)
427 tmp = xas_nelectron + 1.0_dp - occ_estate
463 my_spin, xas_nelectron
744 CALL set_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_nelectron=nele, &
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xas_env_types.F | 90 REAL(dp) :: ip_energy, occ_estate, unoccupied_eps, xas_nelectron, homo_occ component
159 … stogto_overlap, occ_estate, xas_nelectron, xas_estate, nexc_atoms, nexc_search, spin_channel, & argument
189 REAL(dp), INTENT(OUT), OPTIONAL :: occ_estate, xas_nelectron local
204 IF (PRESENT(xas_nelectron)) xas_nelectron = xas_env%xas_nelectron
257 xas_estate, xas_nelectron, homo_occ, scf_env, scf_control) argument
265 REAL(dp), INTENT(IN), OPTIONAL :: xas_nelectron, homo_occ local
280 IF (PRESENT(xas_nelectron)) xas_env%xas_nelectron = xas_nelectron
|
| H A D | qs_mo_occupation.F | 369 xas_nelectron local
388 …CALL get_xas_env(xas_env=xas_env, xas_nelectron=xas_nelectron, occ_estate=occ_estate, xas_estate=x…
389 nomo = INT(xas_nelectron + 1 - occ_estate)
390 IF (MOD(xas_nelectron + 1 - occ_estate, 1.0_dp) > EPSILON(0.0_dp)) nomo = nomo + 1
395 …IF (el_count > xas_nelectron) mo_set%occupation_numbers(nomo) = mo_set%occupation_numbers(nomo) - …
397 is_large = ABS(el_count - xas_nelectron) > xas_nelectron*EPSILON(el_count)
450 nelec = xas_nelectron
|
| H A D | xas_restart.F | 117 xas_nelectron, xas_nelectron_read local
174 xas_nelectron=xas_nelectron, nexc_search=nexc_search, &
291 REAL(dp) :: occ_estate, xas_nelectron local
303 xas_nelectron=xas_nelectron, nexc_search=nexc_search, nexc_atoms=nexc_atoms)
335 WRITE (rst_unit) nexc_search, nexc_atoms, occ_estate, xas_nelectron
|
| H A D | xas_methods.F | 171 REAL(dp) :: maxocc, occ_estate, tmp, xas_nelectron local
426 CALL get_xas_env(xas_env, occ_estate=occ_estate, xas_nelectron=xas_nelectron)
427 tmp = xas_nelectron + 1.0_dp - occ_estate
463 my_spin, xas_nelectron
744 CALL set_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_nelectron=nele, &
|