/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_subsys_types.F | 59 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
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H A D | qs_environment.F | 1311 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 …]
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H A D | qs_initial_guess.F | 145 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 …]
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H A D | dm_ls_scf_qs.F | 492 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)
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H A D | optbas_fenv_manipulation.F | 182 INTEGER, DIMENSION(2) :: nelectron_spin local 198 mos=mos, nelectron_spin=nelectron_spin, &
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H A D | qs_ks_types.F | 368 para_env, blacs_env, nelectron_total, nelectron_spin, admm_dm) argument 423 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin local 530 nelectron_spin=nelectron_spin)
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H A D | dm_ls_scf_create.F | 117 nelectron_spin=ls_scf_env%nelectron_spin)
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H A D | dm_ls_scf_types.F | 90 INTEGER, DIMENSION(2) :: nelectron_spin component
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H A D | qs_scf_output.F | 127 INTEGER :: homo, ispin, nao, nelectron_spin, nmo local 135 nelectron=nelectron_spin, & 142 "Number of electrons:", nelectron_spin, &
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H A D | dm_ls_scf.F | 174 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)
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H A D | transport.F | 377 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_subsys_types.F | 59 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
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H A D | qs_environment.F | 1230 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 …]
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H A D | qs_initial_guess.F | 140 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 …]
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H A D | dm_ls_scf_qs.F | 492 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)
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H A D | optbas_fenv_manipulation.F | 182 INTEGER, DIMENSION(2) :: nelectron_spin local 198 mos=mos, nelectron_spin=nelectron_spin, &
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H A D | qs_ks_types.F | 368 para_env, blacs_env, nelectron_total, nelectron_spin, admm_dm) argument 423 INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin local 530 nelectron_spin=nelectron_spin)
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H A D | dm_ls_scf_create.F | 116 nelectron_spin=ls_scf_env%nelectron_spin)
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H A D | dm_ls_scf_types.F | 90 INTEGER, DIMENSION(2) :: nelectron_spin component
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H A D | qs_scf_output.F | 127 INTEGER :: homo, ispin, nao, nelectron_spin, nmo local 135 nelectron=nelectron_spin, & 142 "Number of electrons:", nelectron_spin, &
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H A D | dm_ls_scf.F | 174 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)
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H A D | transport.F | 377 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
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H A D | almo_scf.F | 211 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | rt_propagation.F | 186 INTEGER, DIMENSION(2) :: nelectron_spin local 233 nelectron_spin=nelectron_spin)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | rt_propagation.F | 188 INTEGER, DIMENSION(2) :: nelectron_spin local 235 nelectron_spin=nelectron_spin)
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