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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/
H A Duhf.py64 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 Drhf.py64 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 D24-callback.py22 mf.chkfile = 'hf1.chk'
31 scf.chkfile.save(mf.chkfile, 'HF-iteration/%d' % cycle, info)
H A D12-fast_newton.py76 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 Drks.py87 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 Dscf_template.py9 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 Dscf_template.py9 mf.chkfile = $chkfile
16 with h5py.File(mf.chkfile) as fh5:
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/
H A Dtest_mc1step.py150 mo_occ = lib.chkfile.load(mc1.chkfile, 'mcscf/mo_occ')[5:9]
162 mo_occ = lib.chkfile.load(mc1.chkfile, 'mcscf/mo_occ')[5:9]
167 mo_occ = lib.chkfile.load(mc1.chkfile, 'mcscf/mo_occ')[5:9]
207 mc2.update(mc0.chkfile)
271 mcdic = lib.chkfile.load(mc0.chkfile, 'mcscf')
272 mcscf.chkfile.dump_mcscf(mc0, **mcdic)
/dports/science/py-pyscf/pyscf-2.0.1/examples/tools/
H A D04-analyze_local_orbitals.py31 mf.chkfile = 'benzene-631g.chk'
51 mol = lib.chkfile.load_mol('benzene-631g.chk')
52 mo = lib.chkfile.load('benzene-631g.chk', 'scf/mo_coeff')
/dports/science/py-pyscf/pyscf-2.0.1/examples/cc/
H A D32-restart.py23 mf.chkfile = 'hf.chk' # Save SCF orbitals
39 mol = lib.chkfile.load_mol('hf.chk')
41 mf.__dict__.update(lib.chkfile.load('hf.chk', 'scf'))
/dports/textproc/senna/senna-1.1.5/src/
H A Dsennachk.c76 senchk_file *chkfile = NULL; variable
107 if (chkfile) { in trapsegv()
108 printf("* ERROR occured on checking file '%s'. Maybe broken.\n", chkfile->path); in trapsegv()
109 if (chkfile->keyspath && chkfile->lexpath) { in trapsegv()
111 chkfile->path, chkfile->keyspath, chkfile->lexpath); in trapsegv()
113 chkfile->cerr++; in trapsegv()
151 chkfile = f; in check_sym()
237 chkfile = f; in check_inv()
/dports/science/hdf5/hdf5-1.10.6/tools/test/h5jam/
H A DCMakeTests.cmake146 macro (UNJAMTEST testname setfile infile ufile chkfile outfile)
239 CHECKFILE (${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 Dscf_template.py12 mf.chkfile = $chkfile
/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/afqmc_pyscf/06_methane_back_prop/
H A Dscf_template.py10 mf.chkfile = $chkfile
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A Dhf.py35 from pyscf.scf import chkfile
158 if dump_chk and mf.chkfile:
161 chkfile.save_mol(mol, mf.chkfile)
1277 elif self.chkfile and h5py.is_hdf5(self.chkfile):
1419 self.chkfile = None
1480 if self.chkfile:
1517 if self.chkfile:
1518 chkfile.dump_scf(self.mol, self.chkfile,
1559 if chkfile is None: chkfile = self.chkfile
1788 def update_(self, chkfile=None): argument
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/examples/gto/
H A D06-load_mol_from_chkfile.py18 lib.chkfile.save_mol(mol, 'h2o.chk')
19 mol = lib.chkfile.load_mol('h2o.chk')
/dports/science/hdf5-18/hdf5-1.8.21/tools/h5jam/
H A DCMakeTests.cmake160 macro (UNJAMTEST testname setfile infile ufile chkfile outfile)
251 CHECKFILE (${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 Dscf_template.py9 mf.chkfile = $chkfile
/dports/science/qmcpack/qmcpack-3.11.0/nexus/examples/qmcpack/afqmc_pyscf/02_neon_frozen_core/
H A Dscf_template.py9 mf.chkfile = $chkfile
/dports/science/qmcpack/qmcpack-3.11.0/nexus/lib/
H A Dpyscf_input.py318 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 D13-restart.py33 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 Drks.py160 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 Dscf.py28 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 Dscf.py22 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 Dscf.py22 mf.chkfile = 'scf.chk'
29 with h5py.File(mf.chkfile, 'r+') as fh5:

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