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Searched refs:index_mo (Results 1 – 5 of 5) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_scf_post_gpw.F1033 INTEGER :: handle, ifirst, index_mo, ivector, & local
1065 index_mo = homo + ivector
1067 index_mo = ivector
1069 WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", index_mo, "_", ispin
1075 … WRITE (title, *) "WAVEFUNCTION ", index_mo, " spin ", ispin, " i.e. LUMO + ", ifirst + ivector - 2
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_scf_post_gpw.F1035 INTEGER :: handle, ifirst, index_mo, ivector, & local
1067 index_mo = homo + ivector
1069 index_mo = ivector
1071 WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", index_mo, "_", ispin
1077 … WRITE (title, *) "WAVEFUNCTION ", index_mo, " spin ", ispin, " i.e. LUMO + ", ifirst + ivector - 2
/dports/devel/py-cclib/cclib-1.7.1/test/
H A Dregression.py2557 indices_mo = [index_mo - 1 for index_mo in (493, 494, 495, 496, 497, 498)]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/adc/
H A Dradc.py2397 index_mo = sort[X_2_row > thresh]+1
2406 for c in range(index_mo.shape[0]):
2407 …logger.info(adc, ' %3.d %10.8f %s', index_mo[c], spec_Contribution[c],…
H A Duadc.py4090 index_mo = sort[X_2_row > thresh]+1
4099 for c in range(index_mo.shape[0]):
4101 index_mo[c], spec_Contribution[c], sym[c])