| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
| H A D | prop.F | 12 integer nbofile,aimfile,moldenfile,polfromsos
65 if (rtdb_get(rtdb,'prop:moldenfile',MT_INT,1,moldenfile)) then
66 if(moldenfile.eq.1) call prop_moldenfile(rtdb)
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| H A D | prop_input.F | 29 integer moldenfile
85 moldenfile = 0
432 moldenfile = 1
554 $ moldenfile ))
557 if(moldenfile.ne.0) then
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
| H A D | prop.F | 12 integer nbofile,aimfile,moldenfile,polfromsos
65 if (rtdb_get(rtdb,'prop:moldenfile',MT_INT,1,moldenfile)) then
66 if(moldenfile.eq.1) call prop_moldenfile(rtdb)
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| H A D | prop_input.F | 29 integer moldenfile
85 moldenfile = 0
432 moldenfile = 1
554 $ moldenfile ))
557 if(moldenfile.ne.0) then
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/scf/ |
| H A D | 40-apply_electric_field.py | 61 moldenfile = 'bz-homo.molden' variable
62 tools.molden.from_mo(mol, moldenfile, numpy.array(mos).T)
75 ''' % moldenfile)
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/ |
| H A D | release.notes.6.8.1 | 22 * multiple fixes for moldenfile property
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| /dports/science/nwchem-data/nwchem-7.0.2-release/ |
| H A D | release.notes.6.8.1 | 22 * multiple fixes for moldenfile property
|
| /dports/science/gabedit/GabeditSrc251_300720/src/Files/ |
| H A D | ListeFiles.c | 219 if(fileopen.moldenfile) g_free(fileopen.moldenfile); in set_fileopen()
242 fileopen.moldenfile=g_strdup_printf("%s.log",fileopen.projectname); in set_fileopen()
248 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in set_fileopen()
254 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in set_fileopen()
260 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in set_fileopen()
266 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in set_fileopen()
272 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in set_fileopen()
278 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in set_fileopen()
284 fileopen.moldenfile=g_strdup_printf("%s.log",fileopen.projectname); in set_fileopen()
290 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in set_fileopen()
[all …]
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| /dports/science/gabedit/GabeditSrc251_300720/src/Utils/ |
| H A D | UtilsInterface.c | 1520 fileopen.moldenfile=g_strdup_printf("%s.log",fileopen.projectname); in get_doc()
1529 fileopen.moldenfile=g_strdup_printf("%s.log",fileopen.projectname); in get_doc()
1569 fileopen.moldenfile=g_strdup_printf("%s.log",fileopen.projectname); in get_doc()
1576 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in get_doc()
1583 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in get_doc()
1590 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in get_doc()
1597 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in get_doc()
1782 fileopen.moldenfile = g_strdup_printf("%s.log",fileopen.projectname); in enreg_selec_doc()
1790 fileopen.moldenfile = g_strdup_printf("%s.log",fileopen.projectname); in enreg_selec_doc()
1798 fileopen.moldenfile = g_strdup_printf("%s.out",fileopen.projectname); in enreg_selec_doc()
[all …]
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| H A D | Utils.c | 2250 if(fileopen.moldenfile) g_free(fileopen.moldenfile); in reset_name_files()
2260 fileopen.moldenfile=g_strdup("Unknown"); in reset_name_files()
2274 fileopen.moldenfile=g_strdup("Unknown"); in initialise_name_file()
2636 NameLower = g_strdup_printf("%s%s%s",fileopen.localdir,G_DIR_SEPARATOR_S,fileopen.moldenfile); in run_molden()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Common/ |
| H A D | Run.c | 648 lowercase(fileopen.moldenfile); in get_file_frome_remote_host()
2300 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in run_remote_demon()
2447 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in run_remote_orca()
2594 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in run_remote_nwchem()
2741 fileopen.moldenfile=g_strdup_printf("%s.out",fileopen.projectname); in run_remote_psicode()
2888 fileopen.moldenfile=g_strdup_printf("%s.log",fileopen.projectname); in run_remote_firefly()
3776 lowercase(fileopen.moldenfile); in run_remote_molpro()
3788 pdest = strstr( Tompon, fileopen.moldenfile); in run_remote_molpro()
3809 temp = g_strdup_printf("put,molden,%s",fileopen.moldenfile); in run_remote_molpro()
5283 pdest = strstr( Tompon, fileopen.moldenfile); in run_local_molpro()
[all …]
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| H A D | Global.h | 65 gchar *moldenfile; member
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/ |
| H A D | TEST | 271 moldenfile=./$item'__'$step'_'$item.molden
284 moldenfile=./$item.molden
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/srdft/ |
| H A D | TEST_srDFT | 503 moldenfile=./$item'__'$step'_'$item.molden
511 moldenfile=./$item.molden
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/ |
| H A D | molden.py | 318 def load(moldenfile, verbose=0): argument
322 with open(moldenfile, 'r') as f:
|