scatci_integrals.f90 File Reference

Functions/Subroutines
program	scatci_integrals
subroutine	process_namelist (no_cont_exps, number_of_continuum_shells, include_btos)
subroutine	setup_basis_sets
subroutine	read_basis_sets
subroutine	construct_basis_sets
subroutine	setup_integral_options
subroutine	calculate_1el_integrals
subroutine	calculate_2el_integrals
subroutine	abort_if_file_exists (filename)
	Terminate program if file exists. More...

Function/Subroutine Documentation

abort_if_file_exists()

subroutine scatci_integrals::abort_if_file_exists

(

character(len=*), intent(in)

filename

)

Terminate program if file exists.

Author

J Benda

Date

2020

Stops the program if the provided (relative or absolute) path refers to an already existing file.

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calculate_1el_integrals()

subroutine scatci_integrals::calculate_1el_integrals

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calculate_2el_integrals()

subroutine scatci_integrals::calculate_2el_integrals

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construct_basis_sets()

subroutine scatci_integrals::construct_basis_sets

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process_namelist()

subroutine scatci_integrals::process_namelist	(	integer, dimension(0:), intent(out)	no_cont_exps,
		integer, intent(out)	number_of_continuum_shells,
		logical, intent(out)	include_btos
	)

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read_basis_sets()

subroutine scatci_integrals::read_basis_sets

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scatci_integrals()

program scatci_integrals

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setup_basis_sets()

subroutine scatci_integrals::setup_basis_sets

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setup_integral_options()

subroutine scatci_integrals::setup_integral_options