| /dports/science/py-pyscf/pyscf-2.0.1/examples/scf/ |
| H A D | 31-cr_atom_rohf_tune_init_guess.py | 43 mf.chkfile = 'cr_atom.chk'
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
| H A D | umc1step.py | 35 from pyscf.mcscf import chkfile
379 self.chkfile = self._scf.chkfile
439 log.info('chkfile = %s', self.chkfile)
750 if not self.chkfile:
778 chkfile.dump_mcscf(self, self.chkfile, 'mcscf', envs['e_tot'],
|
| H A D | __init__.py | 191 from pyscf.mcscf import chkfile
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/ |
| H A D | rks.py | 111 def make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None): argument
163 if chkfile is None:
167 lib.chkfile.save(chkfile, 'scf_f1ao/%d'%ia, h1ao[ia])
168 return chkfile
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/test/ |
| H A D | test_fcidump.py | 46 fcidump.from_chkfile(tmpfcidump.name, mf.chkfile, tol=1e-15,
|
| /dports/science/qmcpack/qmcpack-3.11.0/nexus/tests/unit/ |
| H A D | test_pyscf_simulation.py | 108 assert(result.chkfile.replace(tpath,'').lstrip('/')=='scf.chk')
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
| H A D | tdrhf.py | 231 self.chkfile = td.chkfile
246 log.info('chkfile = %s', self.chkfile)
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
| H A D | cdft.py | 128 mf.chkfile = 'graphene.chk'
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | uhf_symm.py | 31 from pyscf.scf import chkfile
490 if self.chkfile:
491 chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
|
| H A D | __init__.py | 114 from pyscf.scf import chkfile
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/ |
| H A D | x2c.py | 358 def init_guess_by_chkfile(self, chkfile=None, project=None): argument
359 if chkfile is None: chkfile = self.chkfile
360 return init_guess_by_chkfile(self.mol, chkfile, project=project)
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/ |
| H A D | test_rhf.py | 669 mf1 = scf.RHF(mol).update(mf.chkfile)
676 mf1.chkfile = None
686 mf_scanner.chkfile = None
690 mf_scanner.chkfile = None
700 mfs.__dict__.update(scf.chkfile.load(ref.chkfile, 'scf'))
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
| H A D | kuhf.py | 36 from pyscf.pbc.scf import chkfile # noqa
292 chk_cell, scf_rec = chkfile.load_scf(chkfile_name)
432 self.chkfile)
545 if chk is None: chk = self.chkfile
|
| H A D | hf.py | 40 from pyscf.pbc.scf import chkfile # noqa
741 if chk is None: chk = self.chkfile
748 if self.chkfile:
750 with h5py.File(self.chkfile, 'a') as fh5:
|
| H A D | ghf.py | 28 from pyscf.pbc.scf import chkfile # noqa
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/soscf/ |
| H A D | newton_ah.py | 31 from pyscf.scf import chkfile
512 if dump_chk and mf.chkfile:
513 chkfile.save_mol(mol, mf.chkfile)
651 if self.chkfile:
652 log.info('chkfile to save SCF result = %s', self.chkfile)
|
| /dports/games/stuntrally/stuntrally-2.6.1/source/ogre/common/ |
| H A D | GuiCom_Track.cpp | 261 std::string chkfile = "/scene.xml"; in FillTrackLists() local
273 std::string s = pathTrk[0] + *i + chkfile; in FillTrackLists()
282 std::string s = pathTrk[1] + *i + chkfile; in FillTrackLists()
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_1x1x1-Gaussian_pp_MSD/twf_input/ |
| H A D | Carbon1x1x1-tw0.out | 41 mf.chkfile ='diamond-scf.chk'
152 chkfile to save SCF result = diamond-scf.chk
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/ |
| H A D | test_rks.py | 122 dm = mf.from_chk(mf1.chkfile)
|
| /dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/hamiltonian/tests/ |
| H A D | test_kpoint.py | 29 mf.chkfile = 'scf.dump'
|
| /dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/ |
| H A D | qmcpack_converters.py | 1080 chkfile = os.path.relpath(result.chkfile,self.locdir)
1081 input.input = chkfile
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/twf_input/ |
| H A D | Carbon2x1x1-tw0.out | 43 mf.chkfile ='diamond-scf.chk'
154 chkfile to save SCF result = diamond-scf.chk
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_1x1x1-Gaussian_pp_Tw_cplx_MSD/twf_input/ |
| H A D | Carbon1x1x1-tw1.out | 41 mf.chkfile ='diamond-scf.chk'
154 chkfile to save SCF result = diamond-scf.chk
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx_MSD_excited/twf_input/ |
| H A D | Carbon2x1x1-tw1.out | 43 mf.chkfile ='diamond-scf.chk'
155 chkfile to save SCF result = diamond-scf.chk
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx_MSD/twf_input/ |
| H A D | Carbon2x1x1-tw1.out | 43 mf.chkfile ='diamond-scf.chk'
156 chkfile to save SCF result = diamond-scf.chk
|