Searched defs:eri_ao (Results 1 – 6 of 6) sorted by relevance
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/ |
| H A D | incore.py | 28 def full(eri_ao, mo_coeff, verbose=0, compact=True, **kwargs): argument
68 def general(eri_ao, mo_coeffs, verbose=0, compact=True, **kwargs): argument
148 def half_e1(eri_ao, mo_coeffs, compact=True): argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ao2mo/ |
| H A D | nr_incore.c | 31 double *vout, double *eri_ao, double *buf, in AO2MOtranse1_incore_s4()
44 double *vout, double *eri_ao, double *buf, in AO2MOtranse1_incore_s8()
61 double *vout, double *eri_ao, double *mo_coeff, in AO2MOnr_e1incore_drv()
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| H A D | r_ao2mo.c | 834 double complex *eri_ao = malloc(sizeof(double complex) in AO2MOr_e1_drv() local
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| H A D | nr_ao2mo.c | 1225 double *eri_ao = malloc(sizeof(double) * nao*nao*nkl*ncomp); in AO2MOnr_e1_drv() local
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| /dports/devel/git-lfs/git-lfs-3.0.2/vendor/github.com/spf13/pflag/ |
| H A D | string_to_string.go | 41 out := make(map[string]string, len(ss))
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
| H A D | umc_ao2mo.py | 41 def trans_e1_incore(eri_ao, mo, ncore, ncas): argument
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