ergo
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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"
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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[]) |
Tests the gradient computation.
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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().
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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().
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References get_electron_nuclear_attraction_energy(), and Molecule::getNuclearRepulsionEnergyQuadratic().
Referenced by get_gradient_using_finite_differences().
int main | ( | int | argc, |
char * | argv[] | ||
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References test_gradient_by_explicit_comparison().
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References getMatrixPermutation(), BasisInfoStruct::noOfBasisFuncs, and prepareMatrixSizesAndBlocks().
Referenced by test_gradient_by_explicit_comparison().
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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().