GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis  111
Data Types | Modules | Functions/Subroutines
basis_data_generic_mod.f90 File Reference

Modules

module  basis_data_generic_gbl
 

Functions/Subroutines

subroutine basis_data_generic_gbl::normalize_CGTO_shell (this)
 
subroutine basis_data_generic_gbl::read_CGTO_shell (this, lunit, posit, pos_after_rw)
 
subroutine basis_data_generic_gbl::write_CGTO_shell (this, lunit, posit, pos_after_rw)
 
subroutine basis_data_generic_gbl::print_CGTO_shell (this)
 
real(kind=cfp) function, dimension(this%number_of_functions, n_points) basis_data_generic_gbl::eval_CGTO_shell (this, r, n_points)
 
character(len=line_len) function basis_data_generic_gbl::name_CGTO_shell (this)
 
real(kind=cfp) function rad_cgto (radius, cgto_shell, c_first, c_last)
 
subroutine basis_data_generic_gbl::write_BTO_shell (this, lunit, posit, pos_after_rw)
 
subroutine basis_data_generic_gbl::print_BTO_shell (this)
 
real(kind=cfp) function, dimension(this%number_of_functions, n_points) basis_data_generic_gbl::eval_BTO_shell (this, r, n_points)
 
character(len=line_len) function basis_data_generic_gbl::name_BTO_shell (this)
 
subroutine basis_data_generic_gbl::normalize_orbital_data (this)
 
subroutine basis_data_generic_gbl::write_orbital_data (this, lunit, posit, pos_after_rw)
 
subroutine basis_data_generic_gbl::print_orbital_data (this)
 
subroutine basis_data_generic_gbl::write_bdg (this, path)
 

Function/Subroutine Documentation

◆ rad_cgto()

real(kind=cfp) function estimate_CGTO_radius::rad_cgto ( real(kind=cfp), intent(in)  radius,
class(cgto_shell_data_obj), intent(in)  cgto_shell,
integer, intent(in)  c_first,
integer, intent(in)  c_last 
)