| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xas_env_types.F | 78 INTEGER :: spin_channel component
159 … stogto_overlap, occ_estate, xas_nelectron, xas_estate, nexc_atoms, nexc_search, spin_channel, & argument
191 spin_channel local
209 IF (PRESENT(spin_channel)) spin_channel = xas_env%spin_channel
255 SUBROUTINE set_xas_env(xas_env, iter_count, nexc_search, spin_channel, nexc_atoms, & argument
260 INTEGER, INTENT(IN), OPTIONAL :: iter_count, nexc_search, spin_channel, & local
275 IF (PRESENT(spin_channel)) xas_env%spin_channel = spin_channel
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| H A D | xas_control.F | 42 INTEGER :: spin_channel component
115 i_val=xas_control%spin_channel)
288 xas_control%spin_channel = 1
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| H A D | xas_restart.F | 175 nexc_atoms=nexc_atoms, spin_channel=my_spin)
397 my_spin = xas_env%spin_channel
467 xas_estate=xas_estate, occ_estate=occ_estate, spin_channel=my_spin)
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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)
461 spin_channel=my_spin, scf_control=scf_control)
674 CALL get_xas_env(xas_env, scf_control=scf_control, spin_channel=my_spin)
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| H A D | xas_methods.F | 294 spin_channel=my_spin)
654 my_spin = xas_control%spin_channel
665 nexc_atoms=nexc_atoms, spin_channel=my_spin)
1068 ostrength_sm=ostrength_sm, nvirtual=nvirtual, spin_channel=my_spin)
1254 my_spin = xas_control%spin_channel
1547 spin_channel=my_spin, nexc_search=nexc_search, nexc_states=nexc_states)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xas_env_types.F | 78 INTEGER :: spin_channel component
159 … stogto_overlap, occ_estate, xas_nelectron, xas_estate, nexc_atoms, nexc_search, spin_channel, & argument
191 spin_channel local
209 IF (PRESENT(spin_channel)) spin_channel = xas_env%spin_channel
255 SUBROUTINE set_xas_env(xas_env, iter_count, nexc_search, spin_channel, nexc_atoms, & argument
260 INTEGER, INTENT(IN), OPTIONAL :: iter_count, nexc_search, spin_channel, & local
275 IF (PRESENT(spin_channel)) xas_env%spin_channel = spin_channel
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| H A D | xas_control.F | 42 INTEGER :: spin_channel component
115 i_val=xas_control%spin_channel)
288 xas_control%spin_channel = 1
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| H A D | xas_restart.F | 175 nexc_atoms=nexc_atoms, spin_channel=my_spin)
397 my_spin = xas_env%spin_channel
467 xas_estate=xas_estate, occ_estate=occ_estate, spin_channel=my_spin)
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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)
461 spin_channel=my_spin, scf_control=scf_control)
674 CALL get_xas_env(xas_env, scf_control=scf_control, spin_channel=my_spin)
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| H A D | xas_methods.F | 294 spin_channel=my_spin)
654 my_spin = xas_control%spin_channel
665 nexc_atoms=nexc_atoms, spin_channel=my_spin)
1068 ostrength_sm=ostrength_sm, nvirtual=nvirtual, spin_channel=my_spin)
1254 my_spin = xas_control%spin_channel
1547 spin_channel=my_spin, nexc_search=nexc_search, nexc_states=nexc_states)
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/cp2k/ |
| H A D | outputs.py | 1244 def parse_dos(dos_file=None, spin_channel=None, total=False, sigma=0): argument
1267 if spin_channel:
1268 spin = Spin(spin_channel)
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| /dports/science/octopus/octopus-10.5/src/scf/ |
| H A D | lcao_inc.F90 | 32 integer, intent(in) :: spin_channel
57 ispin = max(spin_channel, idim)
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| /dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/ |
| H A D | qmcpack_input.py | 4758 spin_channel,excitation = excitation
4760 if spin_channel=='up':
4762 elif spin_channel=='down':
|