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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-plus_u/
H A DTEST_FILES_RESET240 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 …]
H A DTEST_FILES9 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
H A DH2O-rks-otcg-lowdin.inp1 #CPQA DEPENDS H2O-rks-diag-lowdin.inp
21 RESTART_FILE_NAME RESTART-rks-diag-lowdin
H A DH2O-uks-otcg-lowdin.inp1 #CPQA DEPENDS H2O-uks-diag-lowdin.inp
23 RESTART_FILE_NAME RESTART-uks-diag-lowdin
/dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/
H A Dpwscf_postprocessors.py621 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 …]
H A Dgamess_analyzer.py338 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,
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-plus_u/
H A DTEST_FILES9 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
H A DH2O-rks-otcg-lowdin.inp1 #CPQA DEPENDS H2O-rks-diag-lowdin.inp
21 RESTART_FILE_NAME RESTART-rks-diag-lowdin
H A DH2O-uks-otcg-lowdin.inp1 #CPQA DEPENDS H2O-uks-diag-lowdin.inp
23 RESTART_FILE_NAME RESTART-uks-diag-lowdin
H A DH2O-rks-diag-lowdin.inp47 FILENAME =RESTART-rks-diag-lowdin
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmixed_cdft_types.F40 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)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmixed_cdft_types.F40 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lo/
H A Dorth.py32 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))
H A D__init__.py17 from pyscf.lo.orth import lowdin, schmidt, vec_lowdin, vec_schmidt, orth_ao
/dports/science/bagel/bagel-1.2.2/src/util/math/
H A Djacobi.h97 …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()
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/
H A Desp2multipole.cc113 Lowdin lowdin; in Extractingcharges() local
114 result = lowdin.CalcChargeperAtom(orbitals, state_); in Extractingcharges()
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/
H A Desp2multipole.cc113 Lowdin lowdin;
114 result = lowdin.CalcChargeperAtom(orbitals, state_);
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-gpw-3/
H A DTEST_FILES38 CN-lowdin.inp 41 1.0E-14 1.000000
63 NO2-lowdin.inp 41 1.0E-14 1.000000
H A DCN-lowdin.inp44 PROJECT CN-lowdin
H A DNO2-lowdin.inp2 PROJECT NO2-lowdin
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-gpw-3/
H A DTEST_FILES38 CN-lowdin.inp 41 1.0E-14 1.000000
63 NO2-lowdin.inp 41 1.0E-14 1.000000
H A DCN-lowdin.inp44 PROJECT CN-lowdin
H A DNO2-lowdin.inp2 PROJECT NO2-lowdin
/dports/science/py-pyscf/pyscf-2.0.1/examples/local_orb/
H A Dulocal.py29 def lowdin(s): function
72 s12inv = lowdin(ova2)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/test/
H A Dtest_f12.py50 c1[:nao,:nao] = lo.orth.lowdin(mol.intor('int1e_ovlp_sph'))

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