| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
| H A D | basis_set_container_types.F | 48 TYPE(gto_basis_set_type), POINTER :: basis_set => NULL() component
137 SUBROUTINE add_basis_set_to_container(container, basis_set, basis_set_type) argument
140 TYPE(gto_basis_set_type), POINTER :: basis_set local
224 SUBROUTINE get_basis_from_container(container, basis_set, inumbas, basis_type) argument
227 TYPE(gto_basis_set_type), POINTER :: basis_set local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
| H A D | basis_set_container_types.F | 46 TYPE(gto_basis_set_type), POINTER :: basis_set => NULL() component
131 SUBROUTINE add_basis_set_to_container(container, basis_set, basis_set_type) argument
134 TYPE(gto_basis_set_type), POINTER :: basis_set local
218 SUBROUTINE get_basis_from_container(container, basis_set, inumbas, basis_type) argument
221 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/ |
| H A D | read_qmcpack.py | 12 def get_total_basis_functions(basis_set): argument
147 basis_set, MO_matrix = parse_qmc_wf('he_sto3g.wfj.xml',['He']) variable
|
| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/siesta/test_scripts/H2/ |
| H A D | script.py | 13 basis_set = PAOBasisBlock( variable
|
| /dports/math/polymake/polymake-4.5/apps/matroid/include/ |
| H A D | check_axioms.h | 29 Set<Set<Int>> basis_set; variable
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | pao_potentials.F | 56 TYPE(gto_basis_set_type), POINTER :: basis_set local
99 …SUBROUTINE pao_calc_gaussian(basis_set, block_V, block_D, Rab, lpot, beta, weight, min_shell, max_… argument
100 TYPE(gto_basis_set_type), POINTER :: basis_set local
269 SUBROUTINE my_contract(sab, block, basis_set, iset, ishell, jset, jshell) argument
272 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| H A D | pao_linpot_full.F | 41 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| H A D | ec_environment.F | 99 TYPE(gto_basis_set_type), POINTER :: basis_set, harris_basis local
|
| H A D | qs_integral_utils.F | 168 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| H A D | pao_linpot_rotinv.F | 56 TYPE(gto_basis_set_type), POINTER :: basis_set local
136 TYPE(gto_basis_set_type), POINTER :: basis_set local
350 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| H A D | qs_scf_post_se.F | 234 TYPE(gto_basis_set_type), POINTER :: basis_set local
396 SUBROUTINE atomic_moments(mom, basis_set) argument
398 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| H A D | auto_basis.F | 584 SUBROUTINE get_basis_keyfigures(basis_set, lmax, zmin, zmax, zeff) argument
585 TYPE(gto_basis_set_type), POINTER :: basis_set local
804 SUBROUTINE get_basis_functions(basis_set, lin, np, nf, zval, gcval) argument
805 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | pao_potentials.F | 56 TYPE(gto_basis_set_type), POINTER :: basis_set local
99 …SUBROUTINE pao_calc_gaussian(basis_set, block_V, block_D, Rab, lpot, beta, weight, min_shell, max_… argument
100 TYPE(gto_basis_set_type), POINTER :: basis_set local
269 SUBROUTINE my_contract(sab, block, basis_set, iset, ishell, jset, jshell) argument
272 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| H A D | pao_linpot_full.F | 41 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| H A D | qs_integral_utils.F | 168 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| H A D | pao_linpot_rotinv.F | 56 TYPE(gto_basis_set_type), POINTER :: basis_set local
136 TYPE(gto_basis_set_type), POINTER :: basis_set local
350 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| H A D | qs_scf_post_se.F | 234 TYPE(gto_basis_set_type), POINTER :: basis_set local
396 SUBROUTINE atomic_moments(mom, basis_set) argument
398 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| H A D | auto_basis.F | 570 SUBROUTINE get_basis_keyfigures(basis_set, lmax, zmin, zmax, zeff) argument
571 TYPE(gto_basis_set_type), POINTER :: basis_set local
790 SUBROUTINE get_basis_functions(basis_set, lin, np, nf, zval, gcval) argument
791 TYPE(gto_basis_set_type), POINTER :: basis_set local
|
| /dports/science/py-ase/ase-3.22.0/ase/calculators/siesta/ |
| H A D | parameters.py | 55 basis_set='DZP', argument
|
| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/ |
| H A D | nwchem.py | 88 basis_set, argument
233 basis_set="6-31g", argument
|
| H A D | gaussian.py | 104 basis_set="6-31G(d)", argument
1465 basis_set=None, argument
|
| /dports/science/py-ase/ase-3.22.0/ase/io/ |
| H A D | gaussian.py | 222 def _format_basis_set(basis, basisfile, basis_set): argument
245 output_type='P', basisfile=None, basis_set=None, argument
|
| /dports/math/polymake/polymake-4.5/bundled/atint/apps/tropical/src/ |
| H A D | lattice.cc | 201 Set<Int> basis_set; in computeLatticeBases() local
|
| /dports/science/py-abipy/abipy-0.9.0/abipy/waves/ |
| H A D | wfkfile.py | 338 def basis_set(self): member in WFK_Reader
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/ML-PACE/ |
| H A D | pair_pace.cpp | 55 ACECTildeBasisSet *basis_set; member
|