| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/dk/ |
| H A D | bas_create_uncont.F | 1 subroutine bas_create_uncont(usertdb,basis_in,name,basis_out) argument
79 if (.not. bas_create(basis_out,name))
87 call int_normalize(usertdb,basis_out)
93 if (.not. bas_add_ucnt_init(basis_out)) call errquit
281 if (.not. bas_add_ucnt(basis_out,usetag,
293 if (.not. bas_set_spherical(basis_out,spheri))
312 if (.not. bas_rtdb_store(usertdb,name,basis_out))
318 if (.not. bas_add_ucnt_tidy(basis_out)) call errquit
322 if (.not. bas_destroy(basis_out))
328 if (.not. bas_create(basis_out,name))
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/dk/ |
| H A D | bas_create_uncont.F | 1 subroutine bas_create_uncont(usertdb,basis_in,name,basis_out) argument
79 if (.not. bas_create(basis_out,name))
87 call int_normalize(usertdb,basis_out)
93 if (.not. bas_add_ucnt_init(basis_out)) call errquit
281 if (.not. bas_add_ucnt(basis_out,usetag,
293 if (.not. bas_set_spherical(basis_out,spheri))
312 if (.not. bas_rtdb_store(usertdb,name,basis_out))
318 if (.not. bas_add_ucnt_tidy(basis_out)) call errquit
322 if (.not. bas_destroy(basis_out))
328 if (.not. bas_create(basis_out,name))
[all …]
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | basis_set_output.F | 103 CALL basis_out(orb_basis, element_symbol, bname, iunit)
107 CALL basis_out(ri_aux_basis, element_symbol, bname, iunit)
111 CALL basis_out(ri_hxc_basis, element_symbol, bname, iunit)
115 CALL basis_out(lri_aux_basis, element_symbol, bname, iunit)
119 CALL basis_out(aux_fit_basis, element_symbol, bname, iunit)
123 CALL basis_out(ri_xas_basis, element_symbol, bname, iunit)
127 CALL basis_out(ri_hfx_basis, element_symbol, bname, iunit)
147 SUBROUTINE basis_out(basis, element_symbol, bname, iunit) subroutine
182 END SUBROUTINE basis_out argument
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | basis_set_output.F | 102 CALL basis_out(orb_basis, element_symbol, bname, iunit)
106 CALL basis_out(ri_aux_basis, element_symbol, bname, iunit)
110 CALL basis_out(ri_hxc_basis, element_symbol, bname, iunit)
114 CALL basis_out(lri_aux_basis, element_symbol, bname, iunit)
118 CALL basis_out(aux_fit_basis, element_symbol, bname, iunit)
122 CALL basis_out(ri_xas_basis, element_symbol, bname, iunit)
142 SUBROUTINE basis_out(basis, element_symbol, bname, iunit) subroutine
177 END SUBROUTINE basis_out argument
|
| /dports/science/py-ase/ase-3.22.0/ase/io/nwchem/ |
| H A D | nwwriter.py | 70 basis_out = [header]
72 basis_out.append(' * library {}'.format(basis_in))
75 basis_out.append('{:>4} library {}'.format(symbol, ibasis))
76 basis_out.append('end')
77 return basis_out
|
| /dports/math/mfem/mfem-4.3/fem/ceed/ |
| H A D | solvers-atpmg.cpp | 729 CeedBasis basis_out; in CeedOperatorGetActiveBasis() local
731 ierr = CeedOperatorFieldGetBasis(outputfields[i], &basis_out); CeedChk(ierr); in CeedOperatorGetActiveBasis()
734 if (*basis != basis_out) in CeedOperatorGetActiveBasis()
|