apply_basis_mod Module

@brief Apply selected basis set library to the molecule @details This module extracts the information about basis set from the library file. The library should be in GAMESS(US) basis set format. Then, it applies the selected basis to all atoms in the molecule. @param infos(in,out) Molecule information @param abas(in) [R] Basis set library file, GAMESS(US) format


Variables

Type Visibility Attributes Name Initial
character(len=*), public, parameter :: module_name = "apply_basis_mod"

Subroutines

public subroutine apply_basis_C(c_handle) bind(C, name="apply_basis")

Arguments

Type IntentOptional Attributes Name
type(oqp_handle_t) :: c_handle

public subroutine oqp_apply_basis(infos)

Arguments

Type IntentOptional Attributes Name
type(information), intent(inout) :: infos