/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)
|
H A D | prop_input.F | 29 integer moldenfile 85 moldenfile = 0 432 moldenfile = 1 554 $ moldenfile )) 557 if(moldenfile.ne.0) then
|
/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)
|
H A D | prop_input.F | 29 integer moldenfile 85 moldenfile = 0 432 moldenfile = 1 554 $ moldenfile )) 557 if(moldenfile.ne.0) then
|
/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)
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/ |
H A D | release.notes.6.8.1 | 22 * multiple fixes for moldenfile property
|
/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 …]
|
/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 …]
|
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()
|
/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 …]
|
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:
|