| /dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/wavefunction/ |
| H A D | pbc.py | 84 mo_energy, uhf, verbose=False): argument
125 def create_wavefunction(orbs, occs, nmo_pk, nelec, uhf, verbose): argument
152 def print_eigenvalues(ks, bands, eigs, uhf, srt, nelec, verbose): argument
214 def reoccupy(mo_occ, mo_energy, uhf, verbose, low=0.25, argument
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| H A D | mol.py | 74 def write_qmcpack_wfn(filename, wfn, uhf, nelec, norb, init=None, argument
122 def write_nomsd(fh5, wfn, uhf, nelec, thresh=1e-8, init=None): argument
220 def write_nomsd_wfn(filename, wfn, nalpha, uhf, coeffs=[1.0]): argument
236 def qmcpack_wfn_namelist(nci, uhf): argument
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| H A D | converter.py | 56 def read_nomsd(f, nmo, na, nb, nci, uhf, fullmo, cmajor): argument
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| /dports/science/xtb/xtb-6.4.1/src/ |
| H A D | foden.f90 | 18 subroutine fodenmak(uhf,nmo,eps,occ,efermi) argument
22 logical uhf local
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/scf/ |
| H A D | 56-h2_symm_breaking.py | 82 uhf = scf.UHF(mol) variable
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| /dports/science/xtb/xtb-6.4.1/src/type/ |
| H A D | molecule.f90 | 64 integer :: uhf = 0 component
197 & (mol, at, sym, xyz, chrg, uhf, lattice, pbc) argument
212 integer, intent(in), optional :: uhf local
278 & (mol, at, xyz, chrg, uhf, lattice, pbc) argument
283 integer, intent(in), optional :: uhf local
301 & (mol, sym, xyz, chrg, uhf, lattice, pbc) argument
306 integer, intent(in), optional :: uhf local
331 integer(c_int), intent(in), target, optional :: uhf local
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| /dports/science/xtb/xtb-6.4.1/TESTSUITE/ |
| H A D | molstock.f90 | 111 integer, parameter :: uhf = 2 local
193 integer, parameter :: uhf = 1 local
221 integer, parameter :: uhf = 1 local
249 integer, parameter :: uhf = 1 local
277 integer, parameter :: uhf = 1 local
332 integer, parameter :: uhf = 1 local
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| H A D | c_api_example.c | 14 int const uhf = 0; in main() local
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| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/psi/ |
| H A D | psiwfn.h | 83 enum RefType {rhf, hsoshf, uhf}; enumerator
|
| /dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Utilities/ |
| H A D | readHeader.h | 185 int uhf = atoi((++it)->c_str()); in readHeader() local
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/ |
| H A D | uagf2_slow.py | 303 uhf = scf.UHF(mol) variable
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| H A D | dfuagf2.py | 368 uhf = scf.UHF(mol).density_fit() variable
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| H A D | uagf2.py | 1047 uhf = scf.UHF(mol) variable
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| /dports/www/firefox/firefox-99.0/third_party/jpeg-xl/lib/jxl/butteraugli/ |
| H A D | butteraugli.h | 136 ImageF uhf[2]; // XY member
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| H A D | butteraugli.cc | 455 auto uhf = Load(d, row_uhf + x) - hf; in SeparateFrequencies() local
470 auto uhf = Load(d, row_uhf + x) - hf; in SeparateFrequencies() local
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| /dports/science/xtb/xtb-6.4.1/src/api/ |
| H A D | molecule.f90 | 55 integer(c_int), intent(in) :: uhf local
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| /dports/graphics/libjxl/libjxl-0.6.1/lib/jxl/butteraugli/ |
| H A D | butteraugli.h | 138 ImageF uhf[2]; // XY member
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| H A D | butteraugli.cc | 619 auto uhf = Load(d, row_uhf + x) - hf; in SeparateFrequencies() local
634 auto uhf = Load(d, row_uhf + x) - hf; in SeparateFrequencies() local
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| /dports/mail/thunderbird/thunderbird-91.8.0/third_party/jpeg-xl/lib/jxl/butteraugli/ |
| H A D | butteraugli.h | 138 ImageF uhf[2]; // XY member
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| /dports/www/firefox-esr/firefox-91.8.0/third_party/jpeg-xl/lib/jxl/butteraugli/ |
| H A D | butteraugli.h | 138 ImageF uhf[2]; // XY member
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
| H A D | uhf.F | 1 logical function uhf(rtdb, energy) function
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
| H A D | uhf.F | 1 logical function uhf(rtdb, energy) function
|
| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/scf/ |
| H A D | scf.cc | 497 int uhf = spin_unrestricted(); in so_density() local
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| /dports/math/libpgmath/flang-d07daf3/runtime/libpgmath/lib/generic/ |
| H A D | mthi64.c | 23 unsigned uhf[2]; /* native msw & lsw unsigned view of long long values */ member
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| /dports/math/libpgmath/flang-d07daf3/runtime/flangrti/ |
| H A D | mthi64.c | 23 unsigned uhf[2]; /* native msw & lsw unsigned view of long long values */ member
|