rwfile Module

This module contain subroutines to read and write data in disk.


Uses


Subroutines

public subroutine save_basis(b, filepath)

writes molecular grid data to file

Arguments

Type IntentOptional Attributes Name
type(basis), intent(in) :: b
character(len=*), optional :: filepath

public subroutine read_basis(f, basis_ini, fp)

reads molecular grid data from file

Arguments

Type IntentOptional Attributes Name
type(wf_data), intent(in) :: f
real(kind=long), intent(inout), dimension(f%n_grid, f%n_basis) :: basis_ini
character(len=*), optional :: fp

public subroutine save_wf(lc, filepath)

write LCAO coefficients to file

Arguments

Type IntentOptional Attributes Name
real(kind=long) :: lc(:,:)
character(len=*), optional :: filepath

public subroutine read_wf(f, wf, filepath)

reads LCAO coefficients from file

Arguments

Type IntentOptional Attributes Name
type(wf_data), intent(in) :: f
real(kind=long), intent(inout), dimension(f%n_basis, f%nr_basis) :: wf
character(len=*), optional :: filepath