/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_methods.F | 294 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 …]
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H A D | xas_tp_scf.F | 186 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 …]
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H A D | xas_restart.F | 112 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, &
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H A D | qs_pdos.F | 167 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
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H A D | qs_loc_utils.F | 1736 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xas_methods.F | 294 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 …]
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H A D | xas_tp_scf.F | 186 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 …]
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H A D | xas_restart.F | 112 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, &
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H A D | qs_pdos.F | 167 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
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H A D | qs_loc_utils.F | 1708 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
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
H A D | sacasscf.py | 840 for my_spin in np.unique (self.spin_states): 841 idx = np.where (self.spin_states == my_spin)[0]
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