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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/
H A Dtest_uhf.py81 mf1.chkfile = mf.chkfile
H A Dtest_rohf.py81 mf1.chkfile = mf.chkfile
/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/03-carbon_triplet_uhf/
H A Dscf.py17 mf.chkfile = 'scf.chk'
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/
H A Dkhf.py40 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:
H A Duhf.py32 from pyscf.pbc.scf import chkfile
44 chk_cell, scf_rec = chkfile.load_scf(chkfile_name)
236 if chk is None: chk = self.chkfile
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/
H A Dmc1step.py30 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'))
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/
H A Dtest_h2o.py190 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/
H A Duhf.py605 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/eph/
H A Drhf.py26 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')
/dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/C_1x1x1_szv/pyscf/
H A Dscf.out27 mf.chkfile = "scf.dump"
35 with h5py.File(mf.chkfile) as fh5:
113 chkfile to save SCF result = scf.dump
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A Drohf.py371 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)
H A Dghf_symm.py31 from pyscf.scf import chkfile
253 if self.chkfile:
254 chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
H A Ddhf.py31 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/
H A D__init__.py33 from pyscf.lib import chkfile
/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/CHN_ae/pyscf/
H A DCHN.py24 mf.chkfile ='CHN.chk'
/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/FeCO6_b3lyp_pyscf/pyscf/
H A DFeCO6.py51 mf.chkfile = 'FeCO6-spherical.chk'
/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/02-neon_frozen_core/
H A Dscf.py13 mf.chkfile = 'scf.chk'
/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/01-neon_atom/
H A Dscf.py13 mf.chkfile = 'scf.chk'
/dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/Ne_cc-pvdz/scf/
H A Dscf.out15 mf.chkfile = 'neon.chk.h5'
89 chkfile to save SCF result = neon.chk.h5
H A Dscf.py14 mf.chkfile = 'neon.chk.h5'
/dports/databases/db18/db-18.1.40/test/tcl/
H A Dmemp008fill.tcl18 error_check_good chkfile [file exists $stop_fname] 0
/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/05-N2_phmsd/
H A DREADME.rst25 rhf.chkfile = 'scf.chk'
32 mc.chkfile = 'scf.chk'
/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/07-diamond_2x2x2_supercell/
H A DREADME.rst34 mf.chkfile = 'scf.chk'
46 with h5py.File(mf.chkfile) as fh5:
/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/06-methane_converge_back_prop/
H A Dscf.py30 mf.chkfile = 'scf.chk'
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/test/
H A Dtest_uagf2_beh.py88 gf2.__dict__.update(agf2.chkfile.load(gf2.chkfile, 'agf2'))

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