| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/basis/ |
| H A D | parse_ccECP.sh | 13 basfile="${dir}/ccECP_${basis}.dat"
14 echo "# ccECP basis sets" >> ${basfile}
15 echo "# https://pseudopotentiallibrary.org/" > ${basfile}
16 echo 'BASIS "ao basis" PRINT' >> ${basfile}
20 echo '#BASIS SET' >> ${basfile}
21 cat $file >> ${basfile}
24 echo 'END' >> ${basfile}
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | main.cpp | 104 std::string basfile(settings.get_string("Basis")); in main_guarded() local
105 if(stricmp(basfile,"Read")==0) { in main_guarded()
138 baslib.load_basis(basfile); in main_guarded()
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| H A D | geometry.cpp | 538 std::string basfile=settings.get_string("Basis"); in main_guarded() local
539 baslib.load_basis(basfile); in main_guarded()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | main.cpp | 104 std::string basfile(settings.get_string("Basis")); in main_guarded() local
105 if(stricmp(basfile,"Read")==0) { in main_guarded()
138 baslib.load_basis(basfile); in main_guarded()
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| H A D | geometry.cpp | 538 std::string basfile=settings.get_string("Basis"); in main_guarded() local
539 baslib.load_basis(basfile); in main_guarded()
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| /dports/biology/molden/molden5.8/ |
| H A D | extbas.f | 1 subroutine rdexbas(basfile) argument
10 character*75 basfile,line
15 open (unit=99,file=basfile,status='old',err=90)
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| H A D | molden.f | 344 character plfile*75, parfil*75, argstr*75, basfile*75 variable
3925 basfile = argstr
3926 call rdexbas(basfile)
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| /dports/science/simint/simint-v0.8/test/ |
| H A D | test_ke.cpp | 32 std::string basfile(argv[1]); in main() local
35 ShellMap shellmap = ReadBasis(basfile); in main()
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| H A D | test_overlap.cpp | 32 std::string basfile(argv[1]); in main() local
35 ShellMap shellmap = ReadBasis(basfile); in main()
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| H A D | test_eri.cpp | 47 std::string basfile(argv[1]); in main() local
50 ShellMap shellmap = ReadBasis(basfile); in main()
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| H A D | test_eri_deriv1.cpp | 46 std::string basfile(argv[1]); in main() local
49 ShellMap shellmap = ReadBasis(basfile); in main()
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| H A D | screentest.cpp | 28 std::string basfile(argv[1]); in main() local
31 ShellMap shellmap = ReadBasis(basfile); in main()
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| H A D | benchmark_eri.cpp | 33 std::string basfile(argv[1]); in main() local
43 ShellMap shellmap = ReadBasis(basfile); in main()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/ |
| H A D | co-optimize.cpp | 322 const std::string basfile="basis.gbs"; in compute_value_psi() local
323 FILE *out=fopen(basfile.c_str(),"w"); in compute_value_psi()
329 baslib.save_gaussian94(basfile,true); in compute_value_psi()
374 fprintf(out,"basis file %s\n",basfile.c_str()); in compute_value_psi()
465 const std::string basfile="basis.gbs"; in compute_density_gaussian() local
466 baslib.save_gaussian94(basfile); in compute_density_gaussian()
547 fprintf(out,"\n@%s\n\n",basfile.c_str()); in compute_density_gaussian()
590 fprintf(out,"\n@%s\n\n",basfile.c_str()); in compute_density_gaussian()
627 fprintf(out,"\n@%s\n\n",basfile.c_str()); in compute_density_gaussian()
698 const std::string basfile="basis.gbs"; in compute_density_erkale() local
[all …]
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/ |
| H A D | co-optimize.cpp | 322 const std::string basfile="basis.gbs"; in compute_value_psi() local
323 FILE *out=fopen(basfile.c_str(),"w"); in compute_value_psi()
329 baslib.save_gaussian94(basfile,true); in compute_value_psi()
374 fprintf(out,"basis file %s\n",basfile.c_str()); in compute_value_psi()
465 const std::string basfile="basis.gbs"; in compute_density_gaussian() local
466 baslib.save_gaussian94(basfile); in compute_density_gaussian()
547 fprintf(out,"\n@%s\n\n",basfile.c_str()); in compute_density_gaussian()
590 fprintf(out,"\n@%s\n\n",basfile.c_str()); in compute_density_gaussian()
627 fprintf(out,"\n@%s\n\n",basfile.c_str()); in compute_density_gaussian()
698 const std::string basfile="basis.gbs"; in compute_density_erkale() local
[all …]
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/ |
| H A D | main.cpp | 907 std::string basfile=settings.get_string("Basis"); in main_guarded() local
908 baslib.load_basis(basfile); in main_guarded()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/ |
| H A D | main.cpp | 906 std::string basfile=settings.get_string("Basis"); in main_guarded() local
907 baslib.load_basis(basfile); in main_guarded()
|