Searched refs:basis_cutoff (Results 1 – 13 of 13) sorted by relevance
| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/converter/ |
| H A D | wf_writer.cpp | 318 double basis_cutoff) { in print_std_jastrow2() argument
324 eecusp[0].cutoff=eecusp[1].cutoff=basis_cutoff; in print_std_jastrow2()
338 tbas.cutoff=basis_cutoff; in print_std_jastrow2()
348 eebas.cutoff=basis_cutoff; in print_std_jastrow2()
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| H A D | g032qmcmain.cpp | 887 double basis_cutoff; in main_print_qwalk() local
889 basis_cutoff=7.5; //arbitrary cutoff in main_print_qwalk()
892 basis_cutoff=find_basis_cutoff(pbcvector); in main_print_qwalk()
898 print_std_jastrow2(jast2writer, jast2out, basis_cutoff); in main_print_qwalk()
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| H A D | wf_writer.h | 134 double basis_cutoff);
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| H A D | converter.cpp | 309 double basis_cutoff=cutoff; in find_centers() local
472 return basis_cutoff; in find_centers()
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| H A D | crystal2qmc.cpp | 451 double basis_cutoff; in main() local
453 basis_cutoff=find_basis_cutoff(latvec); in main()
454 else basis_cutoff=7.5; in main()
460 print_std_jastrow2(jast2writer, jast2out, basis_cutoff); in main()
468 print_3b_jastrow2(jast3out,unique_atoms,basis_cutoff); in main()
531 << basis_cutoff*2.0/cutoff_length << endl; in main()
596 << basis_cutoff*2.0/cutoff_length << endl; in main()
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| H A D | gamess2qmc.cpp | 271 double basis_cutoff=7.5; //arbitrary cutoff in main() local
276 print_std_jastrow2(jast2writer, jast2out, basis_cutoff); in main()
284 print_3b_jastrow2(jast3out,unique_atoms,basis_cutoff); in main()
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| H A D | jeep2qmc.cpp | 286 double basis_cutoff=find_basis_cutoff(latvec); in main() local
293 print_std_jastrow2(jast2writer, jast2out, basis_cutoff); in main()
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| H A D | nwchem2qmc.cpp | 181 double basis_cutoff=15; //arbitrary cutoff in main() local
186 print_std_jastrow2(jast2writer, jast2out, basis_cutoff); in main()
194 print_3b_jastrow2(jast3out,unique_atoms,basis_cutoff); in main()
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| H A D | sqd2qmc.cpp | 1090 double basis_cutoff=7.5; //arbitrary cutoff in main() local
1092 print_std_jastrow2(jast2writer, jast2out, basis_cutoff); in main()
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| H A D | abinit2qmc.cpp | 718 double basis_cutoff=find_basis_cutoff(latvec); in write_files() local
722 print_std_jastrow2(jast2writer, jast2out, basis_cutoff); in write_files()
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| H A D | siesta2qmc.cpp | 330 double basis_cutoff=find_basis_cutoff(latvec); in main() local
336 print_std_jastrow2(jast2writer, jast2out, basis_cutoff); in main()
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/utils/autogen/ |
| H A D | crystal2qmc.py | 496 basis_cutoff = find_basis_cutoff(lat_parm)
497 cutoff_divider = basis_cutoff*2.0 / cutoff_length
577 basis_cutoff = find_basis_cutoff(lat_parm)
589 " cutoff {0}".format(basis_cutoff),
596 " cutoff {0}".format(basis_cutoff),
614 " rcut {0}".format(basis_cutoff),
631 " rcut {0}".format(basis_cutoff),
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/system/ |
| H A D | Pbc_enforcer.cpp | 247 double basis_cutoff=cutoff; in find_centers() local
429 return basis_cutoff; in find_centers()
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