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Searched refs:nelectron_spin (Results 1 – 25 of 40) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_subsys_types.F59 INTEGER :: nelectron_spin(2) = -1 component
158 qs_kind_set, cp_subsys, nelectron_total, nelectron_spin) argument
193 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin local
231 IF (PRESENT(nelectron_spin)) nelectron_spin = subsys%nelectron_spin
252 qs_kind_set, nelectron_total, nelectron_spin) argument
264 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin local
292 IF (PRESENT(nelectron_spin)) subsys%nelectron_spin = nelectron_spin
H A Dqs_environment.F1311 nelectron_spin(1) = nelectron
1312 nelectron_spin(2) = 0
1321 IF (nelectron_spin(1) < 0) THEN
1324 maxocc = MAXVAL(nelectron_spin)
1325 n_mo(1) = MIN(nelectron_spin(1), 1)
1333 nelectron_spin(1) = nelectron
1334 nelectron_spin(2) = 0
1353 IF (nelectron_spin(2) < 0) THEN
1357 n_mo(1) = nelectron_spin(1)
1358 n_mo(2) = nelectron_spin(2)
[all …]
H A Dqs_initial_guess.F145 INTEGER, DIMENSION(2) :: nelectron_spin local
214 nelectron_spin=nelectron_spin, &
1091 INTEGER, DIMENSION(:), INTENT(IN) :: nelectron_spin local
1165 IF (nelectron_spin(ispin) > 0) THEN
1166 rds = REAL(nelectron_spin(ispin), dp)/trps1
1185 IF (nelectron_spin(ispin) > nocc(ispin)) THEN
1188 rds = (1.0_dp - rds)*nelectron_spin(ispin)
1298 nspin, nelectron_spin, para_env) argument
1375 IF (SUM(nelectron_spin) /= 0) THEN
1546 IF (nelectron_spin(ispin) /= 0) THEN
[all …]
H A Ddm_ls_scf_qs.F492 INTEGER, DIMENSION(2) :: nelectron_spin local
527 nelectron_spin=nelectron_spin, &
539 nspin, nelectron_spin, para_env)
543 nspin, nelectron_spin, unit_nr, para_env)
H A Doptbas_fenv_manipulation.F182 INTEGER, DIMENSION(2) :: nelectron_spin local
198 mos=mos, nelectron_spin=nelectron_spin, &
H A Dqs_ks_types.F368 para_env, blacs_env, nelectron_total, nelectron_spin, admm_dm) argument
423 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin local
530 nelectron_spin=nelectron_spin)
H A Ddm_ls_scf_create.F117 nelectron_spin=ls_scf_env%nelectron_spin)
H A Ddm_ls_scf_types.F90 INTEGER, DIMENSION(2) :: nelectron_spin component
H A Dqs_scf_output.F127 INTEGER :: homo, ispin, nao, nelectron_spin, nmo local
135 nelectron=nelectron_spin, &
142 "Number of electrons:", nelectron_spin, &
H A Ddm_ls_scf.F174 nelectron_spin=ls_scf_env%nelectron_spin)
621 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
978 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
H A Dtransport.F377 nelectron_spin, natoms, energy_diff, iscf, extra_scf) argument
382 INTEGER, INTENT(IN) :: nelectron_spin, natoms local
403 transport_env%params%n_occ = nelectron_spin
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_subsys_types.F59 INTEGER :: nelectron_spin(2) = -1 component
158 qs_kind_set, cp_subsys, nelectron_total, nelectron_spin) argument
193 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin local
231 IF (PRESENT(nelectron_spin)) nelectron_spin = subsys%nelectron_spin
252 qs_kind_set, nelectron_total, nelectron_spin) argument
264 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin local
292 IF (PRESENT(nelectron_spin)) subsys%nelectron_spin = nelectron_spin
H A Dqs_environment.F1230 nelectron_spin(1) = nelectron
1231 nelectron_spin(2) = 0
1240 IF (nelectron_spin(1) < 0) THEN
1243 maxocc = MAXVAL(nelectron_spin)
1244 n_mo(1) = MIN(nelectron_spin(1), 1)
1252 nelectron_spin(1) = nelectron
1253 nelectron_spin(2) = 0
1272 IF (nelectron_spin(2) < 0) THEN
1276 n_mo(1) = nelectron_spin(1)
1277 n_mo(2) = nelectron_spin(2)
[all …]
H A Dqs_initial_guess.F140 INTEGER, DIMENSION(2) :: nelectron_spin local
205 nelectron_spin=nelectron_spin, &
998 INTEGER, DIMENSION(:), INTENT(IN) :: nelectron_spin local
1072 IF (nelectron_spin(ispin) > 0) THEN
1073 rds = REAL(nelectron_spin(ispin), dp)/trps1
1092 IF (nelectron_spin(ispin) > nocc(ispin)) THEN
1095 rds = (1.0_dp - rds)*nelectron_spin(ispin)
1205 nspin, nelectron_spin, para_env) argument
1282 IF (SUM(nelectron_spin) /= 0) THEN
1453 IF (nelectron_spin(ispin) /= 0) THEN
[all …]
H A Ddm_ls_scf_qs.F492 INTEGER, DIMENSION(2) :: nelectron_spin local
527 nelectron_spin=nelectron_spin, &
539 nspin, nelectron_spin, para_env)
543 nspin, nelectron_spin, unit_nr, para_env)
H A Doptbas_fenv_manipulation.F182 INTEGER, DIMENSION(2) :: nelectron_spin local
198 mos=mos, nelectron_spin=nelectron_spin, &
H A Dqs_ks_types.F368 para_env, blacs_env, nelectron_total, nelectron_spin, admm_dm) argument
423 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin local
530 nelectron_spin=nelectron_spin)
H A Ddm_ls_scf_create.F116 nelectron_spin=ls_scf_env%nelectron_spin)
H A Ddm_ls_scf_types.F90 INTEGER, DIMENSION(2) :: nelectron_spin component
H A Dqs_scf_output.F127 INTEGER :: homo, ispin, nao, nelectron_spin, nmo local
135 nelectron=nelectron_spin, &
142 "Number of electrons:", nelectron_spin, &
H A Ddm_ls_scf.F174 nelectron_spin=ls_scf_env%nelectron_spin)
621 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
977 nelectron_spin_real = ls_scf_env%nelectron_spin(ispin)
H A Dtransport.F377 nelectron_spin, natoms, energy_diff, iscf, extra_scf) argument
382 INTEGER, INTENT(IN) :: nelectron_spin, natoms local
403 transport_env%params%n_occ = nelectron_spin
H A Dalmo_scf.F211 nelectron_spin=almo_scf_env%nelectrons_spin)
517 INTEGER, DIMENSION(2) :: nelectron_spin local
552 nelectron_spin=nelectron_spin, &
596 nspins, nelectron_spin, &
601 nspins, nelectron_spin, unit_nr, para_env)
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Drt_propagation.F186 INTEGER, DIMENSION(2) :: nelectron_spin local
233 nelectron_spin=nelectron_spin)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Drt_propagation.F188 INTEGER, DIMENSION(2) :: nelectron_spin local
235 nelectron_spin=nelectron_spin)

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