mqc_basis_file_reader Module

Module for reading and parsing GAMESS formatted basis set files


Uses

  • module~~mqc_basis_file_reader~~UsesGraph module~mqc_basis_file_reader mqc_basis_file_reader module~mqc_error mqc_error module~mqc_basis_file_reader->module~mqc_error pic_types pic_types module~mqc_basis_file_reader->pic_types

Used by

  • module~~mqc_basis_file_reader~~UsedByGraph module~mqc_basis_file_reader mqc_basis_file_reader module~mqc_basis_reader mqc_basis_reader module~mqc_basis_reader->module~mqc_basis_file_reader

Derived Types

type, public ::  basis_file_t

Container for basis set file contents

Components

Type Visibility Attributes Name Initial
character(len=:), public, allocatable :: data_section
character(len=:), public, allocatable :: full_content

Functions

public pure function strings_equal(str1, str2) result(equal)

Compare two strings after trimming and adjusting (removing leading/trailing whitespace) Compare two strings for equality after trimming and adjusting (removing leading/trailing whitespace)

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: str1
character(len=*), intent(in) :: str2

Return Value logical

private pure function is_letter(c) result(is_alpha)

Check if character is a letter (A-Z or a-z)

Arguments

Type IntentOptional Attributes Name
character(len=1), intent(in) :: c

Return Value logical

private pure function is_uppercase_letter(c) result(is_upper)

Check if character is an uppercase letter (A-Z)

Arguments

Type IntentOptional Attributes Name
character(len=1), intent(in) :: c

Return Value logical

private pure function uppercase(str) result(upper)

Convert a string to uppercase, should use pic_ascii!

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: str

Return Value character(len=:), allocatable


Subroutines

public subroutine extract_element(basis_file, element, element_content, error)

Extract the basis set data for a specific element from the basis file

Arguments

Type IntentOptional Attributes Name
type(basis_file_t), intent(in) :: basis_file
character(len=*), intent(in) :: element
character(len=:), intent(out), allocatable :: element_content
type(error_t), intent(out) :: error

public subroutine open_basis_file(basis_file, filename, error)

Open and read a GAMESS formatted basis set file

Arguments

Type IntentOptional Attributes Name
type(basis_file_t), intent(out) :: basis_file
character(len=*), intent(in) :: filename
type(error_t), intent(out) :: error