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subroutine, public | atom_types::init_atom_basis (basis, basis_section, zval, btyp) |
| Initialize the basis for the atomic code. More...
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subroutine, public | atom_types::init_atom_basis_default_pp (basis) |
| ... More...
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subroutine, public | atom_types::atom_basis_gridrep (basis, gbasis, r, rab) |
| ... More...
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subroutine, public | atom_types::release_atom_basis (basis) |
| ... More...
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subroutine, public | atom_types::create_atom_type (atom) |
| ... More...
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subroutine, public | atom_types::release_atom_type (atom) |
| ... More...
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subroutine, public | atom_types::set_atom (atom, basis, state, integrals, orbitals, potential, zcore, pp_calc, do_zmp, doread, read_vxc, method_type, relativistic, coulomb_integral_type, exchange_integral_type, fmat) |
| ... More...
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subroutine, public | atom_types::create_atom_orbs (orbs, mbas, mo) |
| ... More...
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subroutine, public | atom_types::release_atom_orbs (orbs) |
| ... More...
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subroutine, public | atom_types::setup_hf_section (hf_frac, do_hfx, atom, xc_section, extype) |
| ... More...
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subroutine, public | atom_types::create_opmat (opmat, n, lmax) |
| ... More...
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subroutine, public | atom_types::release_opmat (opmat) |
| ... More...
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subroutine, public | atom_types::create_opgrid (opgrid, grid) |
| ... More...
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subroutine, public | atom_types::release_opgrid (opgrid) |
| ... More...
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subroutine, public | atom_types::clementi_geobas (zval, cval, aval, ngto, ival) |
| ... More...
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subroutine, public | atom_types::read_atom_opt_section (optimization, opt_section) |
| ... More...
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subroutine, public | atom_types::init_atom_potential (potential, potential_section, zval) |
| ... More...
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subroutine, public | atom_types::release_atom_potential (potential) |
| ... More...
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subroutine, public | atom_types::read_ecp_potential (element_symbol, potential, pseudo_name, pseudo_file, potential_section) |
| ... More...
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logical function, public | atom_types::atom_compare_grids (grid1, grid2) |
| ... More...
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