/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-plus_u/ |
H A D | TEST_FILES_RESET | 240 H2O-rks-otcg-lowdin.inp 241 H2O-uks-otcg-lowdin.inp 255 H2O-rks-otcg-lowdin.inp 257 H2O-uks-diag-lowdin.inp 259 H2O-uks-otcg-lowdin.inp 271 H2O-rks-otcg-lowdin.inp 273 H2O-uks-otcg-lowdin.inp 285 H2O-rks-otcg-lowdin.inp 287 H2O-uks-diag-lowdin.inp 289 H2O-uks-otcg-lowdin.inp [all …]
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H A D | TEST_FILES | 9 H2O-rks-diag-lowdin.inp 24 1E-12 0.03063888608549 10 H2O-rks-otcg-lowdin.inp 24 1E-12 0.03063889566711 11 H2O-uks-diag-lowdin.inp 24 1E-12 0.03279091877786 12 H2O-uks-otcg-lowdin.inp 24 1e-08 0.032790998507939997
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H A D | H2O-rks-otcg-lowdin.inp | 1 #CPQA DEPENDS H2O-rks-diag-lowdin.inp 21 RESTART_FILE_NAME RESTART-rks-diag-lowdin
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H A D | H2O-uks-otcg-lowdin.inp | 1 #CPQA DEPENDS H2O-uks-diag-lowdin.inp 23 RESTART_FILE_NAME RESTART-uks-diag-lowdin
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/ |
H A D | pwscf_postprocessors.py | 621 lowdin = obj() 660 for lc in lowdin: 671 for lc in lowdin: 676 self.lowdin = lowdin 700 lowdin = self.lowdin 705 if len(lowdin)>0: 706 if 'tot' in lowdin[0]: 708 for lc in lowdin: 714 for lc in lowdin: 725 if qwrite and len(lowdin)>0 and q in lowdin[0]: [all …]
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H A D | gamess_analyzer.py | 338 lowdin = [] 354 lowdin.append(tokens[5]) 359 lowdin.append(tokens[4]) 372 lowdin = array(lowdin ,dtype=float) 390 lowdin_shell.append(lowdin[inds].sum()) 413 lowdin = lowdin,
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-plus_u/ |
H A D | TEST_FILES | 9 H2O-rks-diag-lowdin.inp 24 1E-12 0.0306388860861400000 10 H2O-rks-otcg-lowdin.inp 24 1E-12 0.0306388956677500000 11 H2O-uks-diag-lowdin.inp 24 1E-12 0.0327909187785700000 12 H2O-uks-otcg-lowdin.inp 24 1e-08 0.0327909985079399970
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H A D | H2O-rks-otcg-lowdin.inp | 1 #CPQA DEPENDS H2O-rks-diag-lowdin.inp 21 RESTART_FILE_NAME RESTART-rks-diag-lowdin
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H A D | H2O-uks-otcg-lowdin.inp | 1 #CPQA DEPENDS H2O-uks-diag-lowdin.inp 23 RESTART_FILE_NAME RESTART-uks-diag-lowdin
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H A D | H2O-rks-diag-lowdin.inp | 47 FILENAME =RESTART-rks-diag-lowdin
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mixed_cdft_types.F | 40 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: lowdin, nonortho, & component 490 SUBROUTINE mixed_cdft_result_type_set(results, lowdin, wfn, nonortho, metric, rotation, & argument 493 REAL(KIND=dp), DIMENSION(:), OPTIONAL :: lowdin, wfn, nonortho local 503 IF (PRESENT(lowdin)) THEN 504 IF (ALLOCATED(results%lowdin)) DEALLOCATE (results%lowdin) 505 ALLOCATE (results%lowdin(SIZE(lowdin))) 506 results%lowdin(:) = lowdin(:) 582 IF (ALLOCATED(results%lowdin)) DEALLOCATE (results%lowdin)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mixed_cdft_types.F | 40 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: lowdin, nonortho, & component 490 SUBROUTINE mixed_cdft_result_type_set(results, lowdin, wfn, nonortho, metric, rotation, & argument 493 REAL(KIND=dp), DIMENSION(:), OPTIONAL :: lowdin, wfn, nonortho local 503 IF (PRESENT(lowdin)) THEN 504 IF (ALLOCATED(results%lowdin)) DEALLOCATE (results%lowdin) 505 ALLOCATE (results%lowdin(SIZE(lowdin))) 506 results%lowdin(:) = lowdin(:) 582 IF (ALLOCATED(results%lowdin)) DEALLOCATE (results%lowdin)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/ |
H A D | orth.py | 32 def lowdin(s): function 48 return numpy.dot(c, lowdin(reduce(numpy.dot, (c.conj().T,s,c)))) 60 c = lowdin(s1) 306 c_orth = lowdin(s) 311 c_orth = numpy.dot(pre_orth_ao, lowdin(s1))
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H A D | __init__.py | 17 from pyscf.lo.orth import lowdin, schmidt, vec_lowdin, vec_schmidt, orth_ao
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/dports/science/bagel/bagel-1.2.2/src/util/math/ |
H A D | jacobi.h | 97 …orb, std::shared_ptr<Matrix> S, std::vector<std::pair<int, int>> atom_bounds, const bool lowdin) : in JacobiPM() argument 98 …tart, norb), SQ_(std::make_shared<Matrix>(*S * *coeff)), atom_bounds_(atom_bounds), lowdin_(lowdin) in JacobiPM()
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/ |
H A D | esp2multipole.cc | 113 Lowdin lowdin; in Extractingcharges() local 114 result = lowdin.CalcChargeperAtom(orbitals, state_); in Extractingcharges()
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/ |
H A D | esp2multipole.cc | 113 Lowdin lowdin; 114 result = lowdin.CalcChargeperAtom(orbitals, state_);
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-gpw-3/ |
H A D | TEST_FILES | 38 CN-lowdin.inp 41 1.0E-14 1.000000 63 NO2-lowdin.inp 41 1.0E-14 1.000000
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H A D | CN-lowdin.inp | 44 PROJECT CN-lowdin
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H A D | NO2-lowdin.inp | 2 PROJECT NO2-lowdin
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-gpw-3/ |
H A D | TEST_FILES | 38 CN-lowdin.inp 41 1.0E-14 1.000000 63 NO2-lowdin.inp 41 1.0E-14 1.000000
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H A D | CN-lowdin.inp | 44 PROJECT CN-lowdin
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H A D | NO2-lowdin.inp | 2 PROJECT NO2-lowdin
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/dports/science/py-pyscf/pyscf-2.0.1/examples/local_orb/ |
H A D | ulocal.py | 29 def lowdin(s): function 72 s12inv = lowdin(ova2)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/test/ |
H A D | test_f12.py | 50 c1[:nao,:nao] = lo.orth.lowdin(mol.intor('int1e_ovlp_sph'))
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