/dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/ |
H A D | uhf.py | 64 h1ao = lib.chkfile.load(h1ao, 'scf_f1ao') 72 mo1 = lib.chkfile.load(mo1, 'scf_mo1') 248 if chkfile is None: 252 lib.chkfile.save(chkfile, 'scf_f1ao/0/%d' % ia, h1a) 253 lib.chkfile.save(chkfile, 'scf_f1ao/1/%d' % ia, h1b) 254 if chkfile is None: 257 return chkfile 400 h1ao_i = lib.chkfile.load(hobj.chkfile, 'scf_f1ao/0/%d' % ia) 402 h1ao_i = lib.chkfile.load(hobj.chkfile, 'scf_f1ao/1/%d' % ia) 429 h1aoa = lib.chkfile.load(hobj.chkfile, 'scf_f1ao/0/%d' % ja) [all …]
|
H A D | rhf.py | 64 h1ao = lib.chkfile.load(h1ao, 'scf_f1ao') 67 mo1 = lib.chkfile.load(mo1, 'scf_mo1') 238 if chkfile is None: 242 lib.chkfile.save(chkfile, key, h1) 243 if chkfile is None: 246 return chkfile 336 h1ao = lib.chkfile.load(h1ao_or_chkfile, key) 426 hobj.make_h1(mo_coeff, mo_occ, hobj.chkfile, atmlst, log) 439 h1ao_i = lib.chkfile.load(hobj.chkfile, 'scf_f1ao/%d' % ia) 457 h1ao = lib.chkfile.load(hobj.chkfile, 'scf_f1ao/%s'%ja) [all …]
|
/dports/science/py-pyscf/pyscf-2.0.1/examples/scf/ |
H A D | 24-callback.py | 22 mf.chkfile = 'hf1.chk' 31 scf.chkfile.save(mf.chkfile, 'HF-iteration/%d' % cycle, info)
|
H A D | 12-fast_newton.py | 76 mf.chkfile = 'cu3-diis.chk' 85 mf.__dict__.update(scf.chkfile.load('cu3-diis.chk', 'scf'))
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/hessian/ |
H A D | rks.py | 87 def make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None): argument 97 for ia, h1, vj1, vk1 in df_rhf_hess._gen_jk(hessobj, mo_coeff, mo_occ, chkfile, 104 if chkfile is None: 108 lib.chkfile.save(chkfile, 'scf_f1ao/%d'%ia, h1ao[ia]) 109 return chkfile
|
/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/afqmc_pyscf/07_diamond_2x2x2_supercell/ |
H A D | scf_template.py | 9 mf.chkfile = $chkfile 16 with h5py.File(mf.chkfile) as fh5:
|
/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/afqmc_pyscf/08_diamond_2x2x2_kpoint_sym/ |
H A D | scf_template.py | 9 mf.chkfile = $chkfile 16 with h5py.File(mf.chkfile) as fh5:
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/ |
H A D | test_mc1step.py | 150 mo_occ = lib.chkfile.load(mc1.chkfile, 'mcscf/mo_occ')[5:9] 162 mo_occ = lib.chkfile.load(mc1.chkfile, 'mcscf/mo_occ')[5:9] 167 mo_occ = lib.chkfile.load(mc1.chkfile, 'mcscf/mo_occ')[5:9] 207 mc2.update(mc0.chkfile) 271 mcdic = lib.chkfile.load(mc0.chkfile, 'mcscf') 272 mcscf.chkfile.dump_mcscf(mc0, **mcdic)
|
/dports/science/py-pyscf/pyscf-2.0.1/examples/tools/ |
H A D | 04-analyze_local_orbitals.py | 31 mf.chkfile = 'benzene-631g.chk' 51 mol = lib.chkfile.load_mol('benzene-631g.chk') 52 mo = lib.chkfile.load('benzene-631g.chk', 'scf/mo_coeff')
|
/dports/science/py-pyscf/pyscf-2.0.1/examples/cc/ |
H A D | 32-restart.py | 23 mf.chkfile = 'hf.chk' # Save SCF orbitals 39 mol = lib.chkfile.load_mol('hf.chk') 41 mf.__dict__.update(lib.chkfile.load('hf.chk', 'scf'))
|
/dports/textproc/senna/senna-1.1.5/src/ |
H A D | sennachk.c | 76 senchk_file *chkfile = NULL; variable 107 if (chkfile) { in trapsegv() 108 printf("* ERROR occured on checking file '%s'. Maybe broken.\n", chkfile->path); in trapsegv() 109 if (chkfile->keyspath && chkfile->lexpath) { in trapsegv() 111 chkfile->path, chkfile->keyspath, chkfile->lexpath); in trapsegv() 113 chkfile->cerr++; in trapsegv() 151 chkfile = f; in check_sym() 237 chkfile = f; in check_inv()
|
/dports/science/hdf5/hdf5-1.10.6/tools/test/h5jam/ |
H A D | CMakeTests.cmake | 146 macro (UNJAMTEST testname setfile infile ufile chkfile outfile) 239 CHECKFILE (${testname} "H5JAM-${testname}-UNJAM-CHECK_NOUB" ${chkfile} ${outfile}) 243 macro (JAMTEST testname jamfile infile chkfile outfile) 282 CHECKFILE (${testname} "H5JAM-${testname}-CHECK_UB_1" ${chkfile} ${outfile}) 286 macro (JAMTEST_NONE testname jamfile infile setfile chkfile) 291 ${chkfile} ${chkfile}.cpy.h5 295 COMMAND ${CMAKE_COMMAND} -E copy_if_different testfiles/${setfile} ${chkfile} 301 COMMAND ${CMAKE_COMMAND} -E copy_if_different ${chkfile} ${chkfile}.cpy.h5 308 set (compare_test ${chkfile}) 309 set (compare_orig ${chkfile}.cpy.h5) [all …]
|
/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/afqmc_pyscf/03_carbon_triplet_uhf/ |
H A D | scf_template.py | 12 mf.chkfile = $chkfile
|
/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/afqmc_pyscf/06_methane_back_prop/ |
H A D | scf_template.py | 10 mf.chkfile = $chkfile
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
H A D | hf.py | 35 from pyscf.scf import chkfile 158 if dump_chk and mf.chkfile: 161 chkfile.save_mol(mol, mf.chkfile) 1277 elif self.chkfile and h5py.is_hdf5(self.chkfile): 1419 self.chkfile = None 1480 if self.chkfile: 1517 if self.chkfile: 1518 chkfile.dump_scf(self.mol, self.chkfile, 1559 if chkfile is None: chkfile = self.chkfile 1788 def update_(self, chkfile=None): argument [all …]
|
/dports/science/py-pyscf/pyscf-2.0.1/examples/gto/ |
H A D | 06-load_mol_from_chkfile.py | 18 lib.chkfile.save_mol(mol, 'h2o.chk') 19 mol = lib.chkfile.load_mol('h2o.chk')
|
/dports/science/hdf5-18/hdf5-1.8.21/tools/h5jam/ |
H A D | CMakeTests.cmake | 160 macro (UNJAMTEST testname setfile infile ufile chkfile outfile) 251 CHECKFILE (${testname} "H5JAM-${testname}-UNJAM-CHECK_NOUB" ${chkfile} ${outfile}) 255 macro (JAMTEST testname jamfile infile chkfile outfile) 294 CHECKFILE (${testname} "H5JAM-${testname}-CHECK_UB_1" ${chkfile} ${outfile}) 298 macro (JAMTEST_NONE testname jamfile infile setfile chkfile) 303 ${chkfile} ${chkfile}.cpy.h5 307 COMMAND ${CMAKE_COMMAND} -E copy_if_different testfiles/${setfile} ${chkfile} 313 COMMAND ${CMAKE_COMMAND} -E copy_if_different ${chkfile} ${chkfile}.cpy.h5 320 set (compare_test ${chkfile}) 321 set (compare_orig ${chkfile}.cpy.h5) [all …]
|
/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/afqmc_pyscf/01_neon_atom/ |
H A D | scf_template.py | 9 mf.chkfile = $chkfile
|
/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/afqmc_pyscf/02_neon_frozen_core/ |
H A D | scf_template.py | 9 mf.chkfile = $chkfile
|
/dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/ |
H A D | pyscf_input.py | 318 chkfile = '{}.chk'.format(prefix) 319 self.chkfile = chkfile 320 self.assign(chkfile="'"+chkfile+"'")
|
/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/ |
H A D | 13-restart.py | 33 mc.chkfile = tmpchk.name 49 mo = lib.chkfile.load(tmpchk.name, 'mcscf/mo_coeff')
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/ |
H A D | rks.py | 160 if self.chkfile: 161 lib.chkfile.save(self.chkfile, 'tddft/e', self.e) 162 lib.chkfile.save(self.chkfile, 'tddft/xy', self.xy)
|
/dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/He_2x2x2_dzv/pyscf/ |
H A D | scf.py | 28 mf.chkfile = 'scf.dump' 34 with h5py.File(mf.chkfile) as fh5:
|
/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/07-diamond_2x2x2_supercell/ |
H A D | scf.py | 22 mf.chkfile = 'scf.chk' 29 with h5py.File(mf.chkfile, 'r+') as fh5:
|
/dports/science/qmcpack/qmcpack-3.11.0/examples/afqmc/08-diamond_2x2x2_kpoint_sym/ |
H A D | scf.py | 22 mf.chkfile = 'scf.chk' 29 with h5py.File(mf.chkfile, 'r+') as fh5:
|