/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/ |
H A D | test_uhf.py | 81 mf1.chkfile = mf.chkfile
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H A D | test_rohf.py | 81 mf1.chkfile = mf.chkfile
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/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/03-carbon_triplet_uhf/ |
H A D | scf.py | 17 mf.chkfile = 'scf.chk'
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
H A D | khf.py | 40 from pyscf.pbc.scf import chkfile # noqa 421 elif self.chkfile and h5py.is_hdf5(self.chkfile): 422 dm0 = self.from_chk(self.chkfile) 581 self.chkfile) 725 if chk is None: chk = self.chkfile 732 if self.chkfile: 734 with h5py.File(self.chkfile, 'a') as fh5:
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H A D | uhf.py | 32 from pyscf.pbc.scf import chkfile 44 chk_cell, scf_rec = chkfile.load_scf(chkfile_name) 236 if chk is None: chk = self.chkfile
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
H A D | mc1step.py | 30 from pyscf.mcscf import chkfile 706 self.chkfile = self._scf.chkfile 766 log.info('chkfile = %s', self.chkfile) 1149 if not self.chkfile: 1176 chkfile.dump_mcscf(self, self.chkfile, 'mcscf', envs['e_tot'], 1182 def update_from_chk(self, chkfile=None): argument 1183 if chkfile is None: chkfile = self.chkfile 1184 self.__dict__.update(lib.chkfile.load(chkfile, 'mcscf'))
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/ |
H A D | test_h2o.py | 190 scf.chkfile.dump_scf(mol, ftmp.name, 0, occ, mo, occ) 212 scf.chkfile.dump_scf(mol, ftmp.name, 0, occ, mo, occ) 239 scf.chkfile.dump_scf(mol, ftmp.name, 0, occ, mo, occ, 241 scf.chkfile.dump_scf(mol, ftmp.name, 0, occ, mo, occ) 267 mf0.chkfile = ftmp.name 280 mf1.chkfile = ftmp.name
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/ |
H A D | uhf.py | 605 log.info('chkfile = %s', self.chkfile) 710 if self.chkfile: 711 lib.chkfile.save(self.chkfile, 'tddft/e', self.e) 712 lib.chkfile.save(self.chkfile, 'tddft/xy', self.xy) 872 if self.chkfile: 873 lib.chkfile.save(self.chkfile, 'tddft/e', self.e) 874 lib.chkfile.save(self.chkfile, 'tddft/xy', self.xy)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/eph/ |
H A D | rhf.py | 26 from pyscf.lib import logger, chkfile 45 ephobj.eph = ephobj.get_eph(ephobj.chkfile, omega, vec, mo_rep) 142 mo1 = chkfile.load(mo1, 'scf_mo1')
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/dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/C_1x1x1_szv/pyscf/ |
H A D | scf.out | 27 mf.chkfile = "scf.dump" 35 with h5py.File(mf.chkfile) as fh5: 113 chkfile to save SCF result = scf.dump
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
H A D | rohf.py | 371 def init_guess_by_chkfile(self, chkfile=None, project=None): argument 372 if chkfile is None: chkfile = self.chkfile 373 return init_guess_by_chkfile(self.mol, chkfile, project=project)
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H A D | ghf_symm.py | 31 from pyscf.scf import chkfile 253 if self.chkfile: 254 chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
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H A D | dhf.py | 31 from pyscf.scf import chkfile 232 chk_mol, scf_rec = chkfile.load_scf(chkfile_name) 484 def init_guess_by_chkfile(self, chkfile=None, project=None): argument 485 if chkfile is None: chkfile = self.chkfile 486 return init_guess_by_chkfile(self.mol, chkfile, project=project)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ |
H A D | __init__.py | 33 from pyscf.lib import chkfile
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/CHN_ae/pyscf/ |
H A D | CHN.py | 24 mf.chkfile ='CHN.chk'
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/FeCO6_b3lyp_pyscf/pyscf/ |
H A D | FeCO6.py | 51 mf.chkfile = 'FeCO6-spherical.chk'
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/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/02-neon_frozen_core/ |
H A D | scf.py | 13 mf.chkfile = 'scf.chk'
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/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/01-neon_atom/ |
H A D | scf.py | 13 mf.chkfile = 'scf.chk'
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/dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/Ne_cc-pvdz/scf/ |
H A D | scf.out | 15 mf.chkfile = 'neon.chk.h5' 89 chkfile to save SCF result = neon.chk.h5
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H A D | scf.py | 14 mf.chkfile = 'neon.chk.h5'
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/dports/databases/db18/db-18.1.40/test/tcl/ |
H A D | memp008fill.tcl | 18 error_check_good chkfile [file exists $stop_fname] 0
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/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/05-N2_phmsd/ |
H A D | README.rst | 25 rhf.chkfile = 'scf.chk' 32 mc.chkfile = 'scf.chk'
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/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/07-diamond_2x2x2_supercell/ |
H A D | README.rst | 34 mf.chkfile = 'scf.chk' 46 with h5py.File(mf.chkfile) as fh5:
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/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/06-methane_converge_back_prop/ |
H A D | scf.py | 30 mf.chkfile = 'scf.chk'
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/test/ |
H A D | test_uagf2_beh.py | 88 gf2.__dict__.update(agf2.chkfile.load(gf2.chkfile, 'agf2'))
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