| /dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/hamiltonian/ |
| H A D | io.py | 5 def write_qmcpack_sparse(hcore, chol, nelec, nmo, e0=0.0, filename='hamiltonian.h5', argument
63 def write_sparse_basic(filename, hcore, e0, nelec, real_chol=False): argument
79 def write_qmcpack_dense(hcore, chol, nelec, nmo, enuc=0.0, argument
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| H A D | converter.py | 326 def write_fcidump(filename, hcore, chol, enuc, nmo, nelec, tol=1e-8, argument
570 def write_fcidump_kpoint(filename, hcore, chol, enuc, nmo_tot, nelec, argument
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/scf/ |
| H A D | 44-soc_ecp.py | 32 hcore = mf.get_hcore() + ecpso.reshape(hcore.shape) variable
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| /dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/afqmc_pyscf/07_diamond_2x2x2_supercell/ |
| H A D | scf_template.py | 13 hcore = mf.get_hcore() variable
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| /dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/afqmc_pyscf/08_diamond_2x2x2_kpoint_sym/ |
| H A D | scf_template.py | 13 hcore = mf.get_hcore() variable
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| /dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/utils/ |
| H A D | pyscf_utils.py | 11 def load_from_pyscf_chk(chkfile,hcore=None,orthoAO=False): argument
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| /dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/Ne_cc-pvdz/scf/ |
| H A D | scf.py | 16 hcore = mf.get_hcore() variable
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| /dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/inputs/ |
| H A D | energy.py | 15 def local_energy_mol(hcore, chol, enuc, psi, nelec): argument
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/cc/ |
| H A D | 41-ccsd_custom_hamiltonian_noscf.py | 9 def ccsdsolver(hcore, eri, nocc): argument
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| H A D | 15-incore_mo_ccsd_t.py | 23 hcore = mol.intor_symmetric('int1e_kin') + mol.intor_symmetric('int1e_nuc') variable
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| /dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/07-diamond_2x2x2_supercell/ |
| H A D | scf.py | 26 hcore = mf.get_hcore() variable
|
| /dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/08-diamond_2x2x2_kpoint_sym/ |
| H A D | scf.py | 26 hcore = mf.get_hcore() variable
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/C_1x1x1_dzvp/pyscf/ |
| H A D | scf.uhf.py | 29 hcore = mf.get_hcore() # obtain and store core hamiltonian variable
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| H A D | scf.rhf.py | 29 hcore = mf.get_hcore() # obtain and store core hamiltonian variable
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/He_2x2x2_dzv/pyscf/ |
| H A D | scf.py | 31 hcore = mf.get_hcore() variable
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/C_uhf/pyscf/ |
| H A D | scf.py | 29 hcore = mf.get_hcore() # obtain and store core hamiltonian variable
|
| /dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/06-methane_converge_back_prop/ |
| H A D | check_h1e_conv.py | 19 def compute_one_body(filename, hcore, skip, group): argument
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/C_1x1x1_szv/pyscf/ |
| H A D | scf.py | 30 hcore = mf.get_hcore(kpts=kpt) # obtain and store core hamiltonian variable
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/Be_sto-3g/pyscf/ |
| H A D | scf.py | 12 hcore = mf.get_hcore() variable
|
| /dports/science/bagel/bagel-1.2.2/src/multi/zcasscf/ |
| H A D | zcasnoopt.cc | 54 auto hcore = make_shared<RelHcore>(geom_); in init_coeff() local
|
| /dports/science/bagel/bagel-1.2.2/src/ci/zfci/ |
| H A D | zmofile.cc | 46 shared_ptr<const ZMatrix> hcore = compute_hcore(); in init() local
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| H A D | jop_london.cc | 44 shared_ptr<ZMatrix> Jop_London::compute_fock(shared_ptr<const ZMatrix> hcore, const int nclosed, co… in compute_fock()
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| /dports/science/bagel/bagel-1.2.2/src/smith/ |
| H A D | smith_info.cc | 310 shared_ptr<const Matrix> SMITH_Info<double>::hcore() const { in hcore() function in SMITH_Info
316 shared_ptr<const ZMatrix> SMITH_Info<complex<double>>::hcore() const { in hcore() function in SMITH_Info
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| /dports/devel/ucommon/ucommon-7.0.0/test/ |
| H A D | string.cpp | 67 uint8_t hcore[4]; in main() local
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| /dports/science/bagel/bagel-1.2.2/src/testimpl/ |
| H A D | test_molden.cc | 86 auto hcore = std::make_shared<const Hcore>(geom); in molden_out_energy() local
|