multidip_tests Module Reference

MULTIDIP unit tests. More...

Functions/Subroutines
subroutine	run_tests
	Numerical unit tests. More...
subroutine	test_permutations
	Permutations unit tests. More...
subroutine	test_coul
	Negative-energy Coulomb function tests. More...
subroutine	test_levin
	Tests of the Levin quadrature routine. More...
subroutine	test_1p_eint
	One-photon exponential integral unit tests. More...
subroutine	test_1p_cint
	One-photon Coulomb integral unit tests. More...
subroutine	test_1p_gint
	One-photon Green integral unit tests. More...
subroutine	test_2p_cint
	Two-photon Coulomb integral unit tests. More...
subroutine	test_2p_gint
	Two-photon Green integral unit tests. More...
subroutine	test_ang_dist
	Angular algebra unit tests. More...

Detailed Description

MULTIDIP unit tests.

Author

J Benda

Date

2020

This module contains a few sanity unit self-tests that can be executed using "multidip --test".

Function/Subroutine Documentation

run_tests()

subroutine multidip_tests::run_tests

Numerical unit tests.

Author

J Benda

Date

2020

Run the low-level computational routines and compare their outputs to reference results.

Definition at line 42 of file multidip_tests.f90.

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test_1p_cint()

subroutine multidip_tests::test_1p_cint

One-photon Coulomb integral unit tests.

Author

J Benda

Date

2020 - 2023

Tests the function nested_coul_integ for several arguments.

Definition at line 246 of file multidip_tests.f90.

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test_1p_eint()

subroutine multidip_tests::test_1p_eint

One-photon exponential integral unit tests.

Author

J Benda

Date

2020

Tests the function nested_exp_integ for several arguments.

Definition at line 198 of file multidip_tests.f90.

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test_1p_gint()

subroutine multidip_tests::test_1p_gint

One-photon Green integral unit tests.

Author

J Benda

Date

2021 - 2023

Tests the function nested_cgreen_integ for several arguments. Compares results obtained from asymptotic integration over interval (+50,+inf) to results obtained using a combination of numerical integration of exact Coulomb functions at interval (+50,+150) and asymptotic formulas on (+150,+inf).

Definition at line 309 of file multidip_tests.f90.

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test_2p_cint()

subroutine multidip_tests::test_2p_cint

Two-photon Coulomb integral unit tests.

Author

J Benda

Date

2020 - 2023

Tests the function nested_coul_integ for several arguments.

Definition at line 363 of file multidip_tests.f90.

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test_2p_gint()

subroutine multidip_tests::test_2p_gint

Two-photon Green integral unit tests.

Author

J Benda

Date

2020 - 2023

Tests the function nested_cgreen_integ for several arguments.

Definition at line 437 of file multidip_tests.f90.

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test_ang_dist()

subroutine multidip_tests::test_ang_dist

Angular algebra unit tests.

Author

J Benda

Date

2020

Tests the function beta_contraction_tensor for several arguments.

Definition at line 519 of file multidip_tests.f90.

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test_coul()

subroutine multidip_tests::test_coul

Negative-energy Coulomb function tests.

Author

J Benda

Date

2020

Compare negative-energy Coulomb (Whittaker) functions calculated by UKRmol-out and by GSL with the expected asymptotic behaviour (DLMF §13.19.3).

Definition at line 92 of file multidip_tests.f90.

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test_levin()

subroutine multidip_tests::test_levin

Tests of the Levin quadrature routine.

Author

J Benda

Date

2021

Definition at line 130 of file multidip_tests.f90.

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test_permutations()

subroutine multidip_tests::test_permutations

Permutations unit tests.

Author

J Benda

Date

2020

Calculate a few permutations using the custom implementation of next_permutation to test for correctness.

Definition at line 66 of file multidip_tests.f90.

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