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subroutine, public | semi_empirical_types::semi_empirical_create (sep) |
| Allocate semi-empirical type. More...
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subroutine, public | semi_empirical_types::semi_empirical_release (sep) |
| Deallocate the semi-empirical type. More...
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subroutine, public | semi_empirical_types::get_se_param (sep, name, typ, defined, z, zeff, natorb, eheat, beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, acoul, nr, de, ass, asp, app, hsp, gsd, gpd, gdd, ppddg, dpddg, ngauss) |
| Get info from the semi-empirical type. More...
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subroutine, public | semi_empirical_types::rotmat_create (rotmat) |
| Creates rotmat type. More...
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subroutine, public | semi_empirical_types::rotmat_release (rotmat) |
| Releases rotmat type. More...
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subroutine, public | semi_empirical_types::setup_se_int_control_type (se_int_control, shortrange, do_ewald_r3, do_ewald_gks, integral_screening, max_multipole, pc_coulomb_int) |
| Setup the Semiempirical integral control type. More...
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subroutine, public | semi_empirical_types::se_taper_create (se_taper, integral_screening, do_ewald, taper_cou, range_cou, taper_exc, range_exc, taper_scr, range_scr, taper_lrc, range_lrc) |
| Creates the taper type used in SE calculations. More...
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subroutine, public | semi_empirical_types::se_taper_release (se_taper) |
| Releases the taper type used in SE calculations. More...
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subroutine, public | semi_empirical_types::write_se_param (sep, subsys_section) |
| Writes the semi-empirical type. More...
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