source/test/gradient_test.cc File Reference

Tests the gradient computation. More...

#include "integrals_1el_potential.h"
#include "integrals_1el_single.h"
#include "integrals_general.h"
#include "matrix_typedefs.h"
#include "integral_matrix_wrappers.h"
#include "matrix_utilities.h"
#include "output.h"

Functions
static void	preparePermutations (const BasisInfoStruct &basisInfo, mat::SizesAndBlocks &sizeBlockInfo, std::vector< int > &permutation, std::vector< int > &inversePermutation)
static ergo_real	get_nucl_energy_for_given_mol_and_dens (const IntegralInfo &integralInfo, const Molecule &molecule, const BasisInfoStruct &basisInfo, const symmMatrix &D, ergo_real threshold_integrals_1el, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML)
static int	get_gradient_using_finite_differences (const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, const Molecule &molecule, const symmMatrix &densityMatrix, ergo_real threshold_integrals_1el, const mat::SizesAndBlocks &matrix_size_block_info, const std::vector< int > &permutationHML, ergo_real *resultGradient)
static int	get_gradient_using_explicit_integrals (const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, const Molecule &molecule, const symmMatrix &densityMatrix, ergo_real threshold_integrals_1el, const mat::SizesAndBlocks &matrix_size_block_info, const std::vector< int > &permutationHML, const std::vector< int > &inversePermutationHML, ergo_real *resultGradient)
static int	test_gradient_by_explicit_comparison (const IntegralInfo &integralInfo)
int	main (int argc, char *argv[])

---

Detailed Description

Tests the gradient computation.

Author:

Elias Rudberg responsible

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Function Documentation

static int get_gradient_using_explicit_integrals	(	const IntegralInfo &	integralInfo,
		const BasisInfoStruct &	basisInfo,
		const Molecule &	molecule,
		const symmMatrix &	densityMatrix,
		ergo_real	threshold_integrals_1el,
		const mat::SizesAndBlocks &	matrix_size_block_info,
		const std::vector< int > &	permutationHML,
		const std::vector< int > &	inversePermutationHML,
		ergo_real *	resultGradient
	)			[static]

References Atom::charge, Atom::coords, do_1e_repulsion_integral_derivatives_using_symb_info(), get_product_simple_primitives(), Molecule::getAtom(), Molecule::getNoOfAtoms(), Molecule::getNuclearRepulsionEnergyGradientContribQuadratic(), and BasisInfoStruct::noOfBasisFuncs.

Referenced by test_gradient_by_explicit_comparison().

static int get_gradient_using_finite_differences	(	const IntegralInfo &	integralInfo,
		const BasisInfoStruct &	basisInfo,
		const Molecule &	molecule,
		const symmMatrix &	densityMatrix,
		ergo_real	threshold_integrals_1el,
		const mat::SizesAndBlocks &	matrix_size_block_info,
		const std::vector< int > &	permutationHML,
		ergo_real *	resultGradient
	)			[static]

References Atom::coords, get_nucl_energy_for_given_mol_and_dens(), Molecule::getAtom(), Molecule::getNoOfAtoms(), and Molecule::replaceAtom().

Referenced by test_gradient_by_explicit_comparison().

static ergo_real get_nucl_energy_for_given_mol_and_dens	(	const IntegralInfo &	integralInfo,
		const Molecule &	molecule,
		const BasisInfoStruct &	basisInfo,
		const symmMatrix &	D,
		ergo_real	threshold_integrals_1el,
		mat::SizesAndBlocks const &	matrix_size_block_info,
		std::vector< int > const &	permutationHML
	)			[static]

References get_electron_nuclear_attraction_energy(), and Molecule::getNuclearRepulsionEnergyQuadratic().

Referenced by get_gradient_using_finite_differences().

int main	(	int	argc,
		char *	argv[]
	)

References test_gradient_by_explicit_comparison().

static void preparePermutations	(	const BasisInfoStruct &	basisInfo,
		mat::SizesAndBlocks &	sizeBlockInfo,
		std::vector< int > &	permutation,
		std::vector< int > &	inversePermutation
	)			[static]

References getMatrixPermutation(), BasisInfoStruct::noOfBasisFuncs, and prepareMatrixSizesAndBlocks().

Referenced by test_gradient_by_explicit_comparison().

static int test_gradient_by_explicit_comparison

(

const IntegralInfo &

integralInfo

)

[static]

References Molecule::addAtom(), BasisInfoStruct::addBasisfuncsForMolecule(), compute_gradient_of_nucl_and_trDV(), get_gradient_using_explicit_integrals(), get_gradient_using_finite_differences(), Molecule::getNoOfAtoms(), BasisInfoStruct::noOfBasisFuncs, preparePermutations(), and template_blas_fabs().

Referenced by main().