| /dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/utils/ |
| H A D | pyscf_utils.py | 18 if lib.chkfile.load(chkfile, 'scf/kpt') is not None :
19 kpts = numpy.asarray(lib.chkfile.load(chkfile, 'scf/kpt'))
22 kpts = numpy.asarray(lib.chkfile.load(chkfile, 'scf/kpts'))
29 Xocc = lib.chkfile.load(chkfile, 'scf/mo_occ')
30 mo_energy = lib.chkfile.load(chkfile, 'scf/mo_energy')
31 mo_coeff = lib.chkfile.load(chkfile, 'scf/mo_coeff')
32 fock = numpy.asarray(lib.chkfile.load(chkfile, 'scf/fock'))
60 hcore = numpy.asarray(lib.chkfile.load(chkfile, 'scf/hcore'))
86 X = lib.chkfile.load(chkfile, 'scf/mo_coeff')
142 mo_occ = numpy.array(lib.chkfile.load(chkfile, base+'/mo_occ'))
[all …]
|
| /dports/net/rsync/rsync-3.2.3/testsuite/ |
| H A D | itemize.test | 53 cat <<EOT >"$chkfile"
73 cat <<EOT >"$chkfile"
93 cat <<EOT >"$chkfile"
108 cat <<EOT >"$chkfile"
122 cat <<EOT >"$chkfile"
140 cat <<EOT >"$chkfile"
149 cat <<EOT >"$chkfile"
189 cat - "$chkfile.extra" <<EOT >"$chkfile"
231 cat - "$chkfile.extra" <<EOT >"$chkfile"
238 cat - "$chkfile.extra" <<EOT >"$chkfile"
[all …]
|
| H A D | devices.test | 12 chkfile="$scratchdir/rsync.chk"
121 cat <<EOT >"$chkfile"
124 diff $diffopt "$chkfile" "$outfile" || test_fail "test 1 failed"
128 cat <<EOT >"$chkfile"
131 diff $diffopt "$chkfile" "$outfile" || test_fail "test 2 failed"
137 cat <<EOT >"$chkfile"
140 diff $diffopt "$chkfile" "$outfile" || test_fail "test 3 failed"
145 cat <<EOT >"$chkfile"
157 grep -v block3.5 <"$chkfile" >"$chkfile.new"
158 mv "$chkfile.new" "$chkfile"
[all …]
|
| H A D | daemon.test | 24 chkfile="$scratchdir/rsync.chk"
54 sed 's/NOCOMMENT//' <<EOT >"$chkfile"
62 diff $diffopt "$chkfile" "$outfile" || test_fail "test 0 failed"
69 diff $diffopt "$chkfile" "$outfile" || test_fail "test 1 failed"
74 cat <<EOT >"$chkfile"
83 diff $diffopt "$chkfile" "$outfile" || test_fail "test 2 failed"
88 cat <<EOT >"$chkfile"
92 diff $diffopt "$chkfile" "$outfile" || test_fail "test 3 failed"
98 cat <<EOT >"$chkfile"
102 diff $diffopt "$chkfile" "$outfile" || test_fail "test 3 failed"
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | chkfile.py | 20 from pyscf.lib.chkfile import load_chkfile_key, load
21 from pyscf.lib.chkfile import dump_chkfile_key, dump, save
22 from pyscf.lib.chkfile import load_mol, save_mol
24 def load_scf(chkfile):
25 return load_mol(chkfile), load(chkfile, 'scf')
27 def dump_scf(mol, chkfile, e_tot, mo_energy, mo_coeff, mo_occ,
30 if h5py.is_hdf5(chkfile) and not overwrite_mol:
31 with h5py.File(chkfile, 'a') as fh5:
35 save_mol(mol, chkfile)
41 save(chkfile, 'scf', scf_dic)
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
| H A D | chkfile.py | 23 from pyscf.lib.chkfile import load
24 from pyscf.lib.chkfile import dump, save
25 from pyscf.lib.chkfile import load_mol, save_mol
28 def load_mcscf(chkfile): argument
29 return load_mol(chkfile), load(chkfile, 'mcscf')
31 def dump_mcscf(mc, chkfile=None, key='mcscf', argument
37 if chkfile is None: chkfile = mc.chkfile
45 if h5py.is_hdf5(chkfile):
46 fh5 = h5py.File(chkfile, 'a')
50 fh5 = h5py.File(chkfile, 'w')
|
| /dports/irc/ninja/ninja-1.5.8.1/ |
| H A D | migrate.sh | 10 function chkfile() function
36 chkfile "ninja.save" "save"
37 chkfile "ninja.away" "away"
38 chkfile "ninja.passwd" "friends"
39 chkfile "ninja.shit" "enemies"
40 chkfile "ninja.history" "history"
41 chkfile "ninja.chankeys" "ckeys"
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
| H A D | chkfile.py | 19 from pyscf.lib.chkfile import load_chkfile_key, load
20 from pyscf.lib.chkfile import dump_chkfile_key, dump, save
21 from pyscf.pbc.lib.chkfile import load_cell, save_cell
22 from pyscf.scf.chkfile import dump_scf
24 def load_scf(chkfile): argument
25 return load_cell(chkfile), load(chkfile, 'scf')
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ |
| H A D | chkfile.py | 28 def load(chkfile, key): argument
73 with h5py.File(chkfile, 'r') as fh5:
77 def dump(chkfile, key, value): argument
129 if h5py.is_hdf5(chkfile):
130 with h5py.File(chkfile, 'r+') as fh5:
137 with h5py.File(chkfile, 'w') as fh5:
142 def load_mol(chkfile): argument
164 with h5py.File(chkfile, 'r') as fh5:
169 with h5py.File(chkfile, 'r') as fh5:
179 def save_mol(mol, chkfile): argument
[all …]
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/ |
| H A D | chkfile.py | 29 from pyscf.lib import chkfile as chkutil
34 def load(chkfile, key): argument
41 vals = chkutil.load(chkfile, key)
51 def load_mol(chkfile): argument
58 mol = chkutil.load_mol(chkfile)
70 def load_agf2(chkfile): argument
108 return load_mol(chkfile), dic
121 if chkfile is None: chkfile = agf2.chkfile
135 if h5py.is_hdf5(chkfile):
136 fh5 = h5py.File(chkfile, 'a')
[all …]
|
| /dports/math/gmp-ecm/ecm-7.0.4/ |
| H A D | auxlib.c | 223 FILE *chkfile; in writechkfile() local
240 chkfile = fopen (chkfilename, "w"); in writechkfile()
241 ASSERT_ALWAYS(chkfile != NULL); in writechkfile()
248 gmp_fprintf (chkfile, " X=0x%Zx;", t); in writechkfile()
255 gmp_fprintf (chkfile, " Y=0x%Zx;", t); in writechkfile()
256 fprintf (chkfile, " Z=0x1;"); in writechkfile()
261 gmp_fprintf (chkfile, " Z=0x%Zx;", t); in writechkfile()
264 gmp_fprintf (chkfile, " A=0x%Zx;", t); in writechkfile()
266 fprintf (chkfile, "\n"); in writechkfile()
268 fflush (chkfile); in writechkfile()
[all …]
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/test/ |
| H A D | test_chkfile.py | 26 lib.chkfile.save_mol(mol, fchk.name)
27 mol1 = lib.chkfile.load_mol(fchk.name)
35 lib.chkfile.save(fchk.name, 'a', a)
36 self.assertTrue(numpy.all(a == lib.chkfile.load(fchk.name, 'a')))
39 lib.chkfile.save(fchk.name, 'a', a)
40 dat = lib.chkfile.load(fchk.name, 'a')
45 lib.chkfile.save(fchk.name, 'a', a)
46 dat = lib.chkfile.load(fchk.name, 'a')
55 lib.chkfile.save(fchk.name, 'a', a)
56 dat = lib.chkfile.load(fchk.name, 'a')
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/ |
| H A D | chkfile_util.py | 18 from pyscf.scf import chkfile
26 mol = chkfile.load_mol(filename)
27 mo_coeff = chkfile.load(filename, 'mcscf/mo_coeff')
28 mo_occ = chkfile.load(filename, 'mcscf/mo_occ')
30 mol, mf = chkfile.load_scf(filename)
42 mol = chkfile.load_mol(filename)
43 mo_coeff = chkfile.load(filename, 'mcscf/mo_coeff')
45 mol, mf = chkfile.load_scf(filename)
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/lib/ |
| H A D | chkfile.py | 21 import pyscf.lib.chkfile
22 from pyscf.lib.chkfile import load_chkfile_key, load # noqa
23 from pyscf.lib.chkfile import dump_chkfile_key, dump, save # noqa
25 def load_cell(chkfile): argument
44 with h5py.File(chkfile, 'r') as fh5:
54 dump_cell = save_cell = pyscf.lib.chkfile.save_mol
|
| /dports/science/py-pyscf/pyscf-2.0.1/examples/cc/ |
| H A D | 13-standalone_ccsd_t.py | 20 mf = scf.RHF(mol).set(chkfile='h10.chk').run()
22 lib.chkfile.save('h10.chk', 'cc/t1', mycc.t1)
23 lib.chkfile.save('h10.chk', 'cc/t2', mycc.t2)
31 mol = lib.chkfile.load_mol('h10.chk')
33 mf.__dict__.update(lib.chkfile.load('h10.chk', 'scf'))
35 mycc.__dict__.update(scf.chkfile.load('h10.chk', 'cc'))
|
| /dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/source/ |
| H A D | lib.rst | 40 :mod:`lib.chkfile`
45 Functions to access key/value in chkfile argument
48 .. automodule:: lib.chkfile
52 Quickly loading object from chkfile argument
56 the chkfile. One can fast load the results and update the SCF and MCSCF
61 mf = mol.apply(scf.RHF).set(chkfile='n2.chk).run()
62 mc = mcscf.CASSCF(mf, 6, 6).set(chkfile='n2.chk').run()
66 mf.__dict__.update(lib.chkfile.load('n2.chk', 'scf'))
70 mc.__dict__.update(lib.chkfile.load('n2.chk', 'mcscf'))
|
| /dports/lang/tclX/tclx8.4/unix/tools/ |
| H A D | checkup.tcl | 35 proc ReportError {chkfile cmd} {
37 puts stderr "Unable to find $chkfile in the output of the TclX command"
57 foreach chkfile {Makefile tclxConfig.sh tcl} {
58 if {[lsearch $dirlist $chkfile] < 0} {
59 ReportError $chkfile $cmd
|
| /dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/ |
| H A D | 13-load_chkfile.py | 25 mf.chkfile = tmpchk.name
29 mc.chkfile = tmpchk.name
47 mol = lib.chkfile.load_mol(tmpchk.name)
48 mcscf_orb = lib.chkfile.load(tmpchk.name, 'mcscf/mo_coeff')
55 mc.__dict__.update(lib.chkfile.load(tmpchk.name, 'mcscf'))
|
| /dports/science/py-pyscf/pyscf-2.0.1/examples/misc/ |
| H A D | 02-chkfile.py | 11 from pyscf.lib import chkfile
15 mf.chkfile = 'example.chk'
19 scf_result_dic = chkfile.load('example.chk', 'scf')
28 cisd_result_dic = chkfile.load('example.chk', 'cisd')
33 mol_new = chkfile.load_mol('example.chk')
|
| /dports/science/py-pyscf/pyscf-2.0.1/examples/scf/ |
| H A D | 14-restart.py | 35 mf.chkfile = 'h2o.chk'
42 mf.chkfile = 'h2o.chk'
55 mo_coeff = scf.chkfile.load('h2o.chk', 'scf/mo_coeff')
56 mo_occ = scf.chkfile.load('h2o.chk', 'scf/mo_occ')
64 mf.__dict__.update(scf.chkfile.load('h2o.chk', 'scf'))
|
| H A D | 51-elecoup_mom.py | 44 a.chkfile='nh2cho_s0.chkfile'
57 b.chkfile='nh2cho_s1.chkfile'
66 mo0 = scf.chkfile.load('nh2cho_s0.chkfile', 'scf/mo_coeff')
67 occ0 = scf.chkfile.load('nh2cho_s0.chkfile', 'scf/mo_occ')
68 mo1 = scf.chkfile.load('nh2cho_s1.chkfile', 'scf/mo_coeff')
69 occ1 = scf.chkfile.load('nh2cho_s1.chkfile', 'scf/mo_occ')
|
| /dports/net-mgmt/net-snmp/net-snmp-5.9/testing/fulltests/support/ |
| H A D | simple_eval_tools.sh | 285 chkfile=$1
290 echo -n "checking $chkfile for $ckfcount \"$*\"..."
293 if [ -f $chkfile ]; then
294 rval=`grep -c "$*" "$chkfile" 2>/dev/null`
296 COMMENT "Note: file $chkfile does not exist and we were asked to check it"
309 GOOD "found $ckfcount copies of '$*' in output ($chkfile); needed one"
311 BAD "found $rval copies of '$*' in output ($chkfile); expected 1"
312 COMMENT "Outputfile: $chkfile"
316 GOOD "found $ckfcount copies of '$*' in output ($chkfile)"
318 BAD "found $rval copies of '$*' in output ($chkfile); expected $ckfcount"
[all …]
|
| /dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/inputs/ |
| H A D | from_pyscf.py | 3 from pyscf.lib.chkfile import load_mol
4 from pyscf.pbc.lib.chkfile import load_cell
21 def write_qmcpack(chkfile, hamil_file, threshold, comm=None, argument
29 obj = load_cell(chkfile)
38 scf_data = load_from_pyscf_chk(chkfile, orthoAO=ortho_ao)
59 scf_data = load_from_pyscf_chk_mol(chkfile)
|
| /dports/science/py-pyscf/pyscf-2.0.1/examples/agf2/ |
| H A D | 04-restart.py | 23 mf.chkfile = 'agf2.chk'
33 mol = agf2.chkfile.load_mol('agf2.chk')
35 mf.__dict__.update(agf2.chkfile.load('agf2.chk', 'scf'))
39 gf2a.__dict__.update(agf2.chkfile.load_agf2('agf2.chk')[1])
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/hessian/ |
| H A D | uks.py | 93 def make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None): argument
103 for ia, h1, vj1, vk1a, vk1b in df_uhf_hess._gen_jk(hessobj, mo_coeff, mo_occ, chkfile,
112 if chkfile is None:
116 lib.chkfile.save(chkfile, 'scf_f1ao/0/%d'%ia, h1aoa[ia])
117 lib.chkfile.save(chkfile, 'scf_f1ao/1/%d'%ia, h1aob[ia])
118 return chkfile
|