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Searched refs:my_spin (Results 1 – 11 of 11) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_methods.F294 spin_channel=my_spin)
297 CALL get_mo_set(mos(my_spin)%mo_set, nao=nao, homo=homo)
396 CALL get_mo_set(mos(my_spin)%mo_set, mo_coeff=mo_coeff)
425 CALL get_mo_set(mos(my_spin)%mo_set, nmo=nmo)
463 my_spin, xas_nelectron
654 my_spin = xas_control%spin_channel
1102 CALL get_mo_set(mos(my_spin)%mo_set, lfomo=lfomo)
1254 my_spin = xas_control%spin_channel
1256 CALL get_mo_set(mos(my_spin)%mo_set, homo=homo)
1362 CPASSERT(ASSOCIATED(fm_set(my_spin, i)%matrix))
[all …]
H A Dxas_tp_scf.F186 CALL get_xas_env(xas_env, scf_control=scf_control, spin_channel=my_spin)
248 IF (my_spin == 1) THEN
461 spin_channel=my_spin, scf_control=scf_control)
464 CALL get_mo_set(mos(my_spin)%mo_set, mo_coeff=mo_coeff, nao=nao, &
548 CALL get_mo_set(mos(my_spin)%mo_set, mo_coeff=mo_coeff)
560 CALL get_mo_set(mos(my_spin)%mo_set, mo_coeff=mo_coeff, nmo=nmo)
575 matrix_h=matrix_ks(my_spin)%matrix, &
579 mo_set=mos(my_spin)%mo_set, energy_gap=0.2_dp)
590 CALL calculate_subspace_eigenvalues(uno_orbs, matrix_ks(my_spin)%matrix, &
604 CALL get_mo_set(mos(my_spin)%mo_set, eigenvalues=eigenvalues, mo_coeff=mo_coeff, &
[all …]
H A Dxas_restart.F112 INTEGER :: group, handle, i, ia, ie, ispin, my_spin, nao, nao_read, nelectron, nexc_atoms, & local
175 nexc_atoms=nexc_atoms, spin_channel=my_spin)
197 CALL get_mo_set(mo_set=mos(my_spin)%mo_set, nao=nao)
378 INTEGER :: handle, ispin, my_spin, nelectron local
397 my_spin = xas_env%spin_channel
400 IF (ispin == my_spin) THEN
454 INTEGER :: i, ic_max, ir_max, m, my_spin, n, nao, & local
467 xas_estate=xas_estate, occ_estate=occ_estate, spin_channel=my_spin)
470 CALL get_mo_set(mos(my_spin)%mo_set, mo_coeff=mo_coeff, nao=nao, nmo=nmo, &
H A Dqs_pdos.F167 maxlgto, my_spin, n_dependent, n_r_ldos, n_rep, nao, natom, ncol_global, nkind, nldos, & local
244 my_spin = ispin
246 my_spin = 1
249 CALL generate_virtual_mo(qs_env, mo_set, evals_virt, mo_virt, nvirt, ispin=my_spin)
693 my_spin = ispin
696 my_spin = 1
761 my_spin = ispin
764 my_spin = 1
832 my_spin = ispin
835 my_spin = 1
H A Dqs_loc_utils.F1736 SUBROUTINE set_loc_wfn_lists(localized_wfn_control, nmoloc, nmo, nspins, my_spin) argument
1741 INTEGER, INTENT(IN), OPTIONAL :: my_spin local
1771 localized_wfn_control%lu_bound_states(1, my_spin)
1773 localized_wfn_control%lu_bound_states(1, my_spin) + nmoloc(ispin) - 1
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_methods.F294 spin_channel=my_spin)
297 CALL get_mo_set(mos(my_spin)%mo_set, nao=nao, homo=homo)
396 CALL get_mo_set(mos(my_spin)%mo_set, mo_coeff=mo_coeff)
425 CALL get_mo_set(mos(my_spin)%mo_set, nmo=nmo)
463 my_spin, xas_nelectron
654 my_spin = xas_control%spin_channel
1102 CALL get_mo_set(mos(my_spin)%mo_set, lfomo=lfomo)
1254 my_spin = xas_control%spin_channel
1256 CALL get_mo_set(mos(my_spin)%mo_set, homo=homo)
1362 CPASSERT(ASSOCIATED(fm_set(my_spin, i)%matrix))
[all …]
H A Dxas_tp_scf.F186 CALL get_xas_env(xas_env, scf_control=scf_control, spin_channel=my_spin)
248 IF (my_spin == 1) THEN
461 spin_channel=my_spin, scf_control=scf_control)
464 CALL get_mo_set(mos(my_spin)%mo_set, mo_coeff=mo_coeff, nao=nao, &
548 CALL get_mo_set(mos(my_spin)%mo_set, mo_coeff=mo_coeff)
560 CALL get_mo_set(mos(my_spin)%mo_set, mo_coeff=mo_coeff, nmo=nmo)
575 matrix_h=matrix_ks(my_spin)%matrix, &
579 mo_set=mos(my_spin)%mo_set, energy_gap=0.2_dp)
590 CALL calculate_subspace_eigenvalues(uno_orbs, matrix_ks(my_spin)%matrix, &
604 CALL get_mo_set(mos(my_spin)%mo_set, eigenvalues=eigenvalues, mo_coeff=mo_coeff, &
[all …]
H A Dxas_restart.F112 INTEGER :: group, handle, i, ia, ie, ispin, my_spin, nao, nao_read, nelectron, nexc_atoms, & local
175 nexc_atoms=nexc_atoms, spin_channel=my_spin)
197 CALL get_mo_set(mo_set=mos(my_spin)%mo_set, nao=nao)
378 INTEGER :: handle, ispin, my_spin, nelectron local
397 my_spin = xas_env%spin_channel
400 IF (ispin == my_spin) THEN
454 INTEGER :: i, ic_max, ir_max, m, my_spin, n, nao, & local
467 xas_estate=xas_estate, occ_estate=occ_estate, spin_channel=my_spin)
470 CALL get_mo_set(mos(my_spin)%mo_set, mo_coeff=mo_coeff, nao=nao, nmo=nmo, &
H A Dqs_pdos.F167 maxlgto, my_spin, n_dependent, n_r_ldos, n_rep, nao, natom, ncol_global, nkind, nldos, & local
244 my_spin = ispin
246 my_spin = 1
249 CALL generate_virtual_mo(qs_env, mo_set, evals_virt, mo_virt, nvirt, ispin=my_spin)
693 my_spin = ispin
696 my_spin = 1
761 my_spin = ispin
764 my_spin = 1
832 my_spin = ispin
835 my_spin = 1
H A Dqs_loc_utils.F1708 SUBROUTINE set_loc_wfn_lists(localized_wfn_control, nmoloc, nmo, nspins, my_spin) argument
1713 INTEGER, INTENT(IN), OPTIONAL :: my_spin local
1743 localized_wfn_control%lu_bound_states(1, my_spin)
1745 localized_wfn_control%lu_bound_states(1, my_spin) + nmoloc(ispin) - 1
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Dsacasscf.py840 for my_spin in np.unique (self.spin_states):
841 idx = np.where (self.spin_states == my_spin)[0]