grpp_integrals_gradient.c File Reference

#include "libgrpp.h"
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "grpp_diff_gaussian.h"
#include "grpp_utils.h"

Go to the source code of this file.

Functions
void	grpp_gradient_diff_bra_contribution (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, libgrpp_grpp_t *grpp_operator, double *grpp_origin, double **grad_arep, double **grad_so_x, double **grad_so_y, double **grad_so_z, double factor)
void	grpp_gradient_diff_bra_grpp_integrals (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, libgrpp_grpp_t *grpp_operator, double *grpp_origin, double **arep_matrix_down, double **so_x_matrix_down, double **so_y_matrix_down, double **so_z_matrix_down, double **arep_matrix_up, double **so_x_matrix_up, double **so_y_matrix_up, double **so_z_matrix_up, int *cart_size_down, int *cart_size_up)
void	grpp_gradient_diff_ket_contribution (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, libgrpp_grpp_t *grpp_operator, double *grpp_origin, double **grad_arep, double **grad_so_x, double **grad_so_y, double **grad_so_z, double factor)
void	grpp_gradient_diff_ket_grpp_integrals (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, libgrpp_grpp_t *grpp_operator, double *grpp_origin, double **arep_matrix_down, double **so_x_matrix_down, double **so_y_matrix_down, double **so_z_matrix_down, double **arep_matrix_up, double **so_x_matrix_up, double **so_y_matrix_up, double **so_z_matrix_up, int *cart_size_down, int *cart_size_up)
void	grpp_gradient_contribution (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, libgrpp_grpp_t *grpp_operator, double *grpp_origin, double **grad_arep, double **grad_so_x, double **grad_so_y, double **grad_so_z, int diff_bra, double factor)
void	grpp_gradient_diff_gaussian (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, libgrpp_grpp_t *grpp_operator, double *grpp_origin, double **arep_matrix_down, double **so_x_matrix_down, double **so_y_matrix_down, double **so_z_matrix_down, double **arep_matrix_up, double **so_x_matrix_up, double **so_y_matrix_up, double **so_z_matrix_up, int *cart_size_down, int *cart_size_up, int diff_bra)
int	libgrpp_nlm_to_linear (int *nlm)
double **	libgrpp_alloc_gradients (libgrpp_shell_t *bra, libgrpp_shell_t *ket)
void	libgrpp_dealloc_gradients (double **grad)
void	libgrpp_type1_integrals_gradient (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, double *grpp_origin, libgrpp_potential_t *potential, double *point_3d, double **grad_arep)
void	libgrpp_type2_integrals_gradient (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, double *grpp_origin, libgrpp_potential_t *potential, double *point_3d, double **grad_arep)
void	libgrpp_spin_orbit_integrals_gradient (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, double *grpp_origin, libgrpp_potential_t *potential, double *point_3d, double **grad_so_x, double **grad_so_y, double **grad_so_z)
void	libgrpp_outercore_potential_integrals_gradient (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, double *rpp_origin, int num_oc_shells, libgrpp_potential_t **oc_potentials, libgrpp_shell_t **oc_shells, double *point_3d, double **grad_arep, double **grad_so_x, double **grad_so_y, double **grad_so_z)
void	libgrpp_full_grpp_integrals_gradient (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, libgrpp_grpp_t *grpp_operator, double *grpp_origin, double *point_3d, double **grad_arep, double **grad_so_x, double **grad_so_y, double **grad_so_z)

Function Documentation

grpp_gradient_diff_bra_contribution()

void grpp_gradient_diff_bra_contribution	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		libgrpp_grpp_t *	grpp_operator,
		double *	grpp_origin,
		double **	grad_arep,
		double **	grad_so_x,
		double **	grad_so_y,
		double **	grad_so_z,
		double	factor
	)

Calculates contribution to gradients arising from the < df/dA | V | g > term:

grad += factor * < df/dA | V | g >

(bra basis function is differentiated).

Definition at line 335 of file grpp_integrals_gradient.c.

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grpp_gradient_diff_bra_grpp_integrals()

void grpp_gradient_diff_bra_grpp_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		libgrpp_grpp_t *	grpp_operator,
		double *	grpp_origin,
		double **	arep_matrix_down,
		double **	so_x_matrix_down,
		double **	so_y_matrix_down,
		double **	so_z_matrix_down,
		double **	arep_matrix_up,
		double **	so_x_matrix_up,
		double **	so_y_matrix_up,
		double **	so_z_matrix_up,
		int *	cart_size_down,
		int *	cart_size_up
	)

To assemble the contribution < df/dA | V | g > to gradients, one have to differentiate a Gaussian function. Such a differentiation yields two Gaussians with angular momenta L-1 ("down") and L+1 ("up"): dG/dA -> G(L-1) and G(L+1)

This function constructs overlap matrices with these "downgraded" and "upgraded" Gaussian functions: < G(L-1) | V | G' > and < G(L+1) | V | G' >

Definition at line 444 of file grpp_integrals_gradient.c.

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grpp_gradient_diff_ket_contribution()

void grpp_gradient_diff_ket_contribution	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		libgrpp_grpp_t *	grpp_operator,
		double *	grpp_origin,
		double **	grad_arep,
		double **	grad_so_x,
		double **	grad_so_y,
		double **	grad_so_z,
		double	factor
	)

Calculates contribution to gradients arising from the < df/dA | V | g > term:

grad += factor * < f | V | dg/dA >

(bra basis function is differentiated).

Definition at line 513 of file grpp_integrals_gradient.c.

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grpp_gradient_diff_ket_grpp_integrals()

void grpp_gradient_diff_ket_grpp_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		libgrpp_grpp_t *	grpp_operator,
		double *	grpp_origin,
		double **	arep_matrix_down,
		double **	so_x_matrix_down,
		double **	so_y_matrix_down,
		double **	so_z_matrix_down,
		double **	arep_matrix_up,
		double **	so_x_matrix_up,
		double **	so_y_matrix_up,
		double **	so_z_matrix_up,
		int *	cart_size_down,
		int *	cart_size_up
	)

To assemble the contribution < df/dA | V | g > to gradients, one have to differentiate Gaussian function. Such a differentiation yields two Gaussians with angular momenta L-1 ("down") and L+1 ("up"): dG/dA -> G(L-1) and G(L+1)

This function constructs matrices with these "downgraded" and "upgraded" Gaussian functions: < G(L-1) | V | G' > and < G(L+1) | V | G' >

Definition at line 622 of file grpp_integrals_gradient.c.

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grpp_gradient_contribution()

void grpp_gradient_contribution	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		libgrpp_grpp_t *	grpp_operator,
		double *	grpp_origin,
		double **	grad_arep,
		double **	grad_so_x,
		double **	grad_so_y,
		double **	grad_so_z,
		int	diff_bra,
		double	factor
	)

Definition at line 686 of file grpp_integrals_gradient.c.

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grpp_gradient_diff_gaussian()

void grpp_gradient_diff_gaussian	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		libgrpp_grpp_t *	grpp_operator,
		double *	grpp_origin,
		double **	arep_matrix_down,
		double **	so_x_matrix_down,
		double **	so_y_matrix_down,
		double **	so_z_matrix_down,
		double **	arep_matrix_up,
		double **	so_x_matrix_up,
		double **	so_y_matrix_up,
		double **	so_z_matrix_up,
		int *	cart_size_down,
		int *	cart_size_up,
		int	diff_bra
	)

To assemble the contribution < df/dA | V | g > to gradients, one have to differentiate Gaussian function. Such a differentiation yields two Gaussians with angular momenta L-1 ("down") and L+1 ("up"): dG/dA -> G(L-1) and G(L+1)

This function constructs matrices with these "downgraded" and "upgraded" Gaussian functions: < G(L-1) | V | G' > and < G(L+1) | V | G' >

Definition at line 805 of file grpp_integrals_gradient.c.

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libgrpp_nlm_to_linear()

int libgrpp_nlm_to_linear ( int *  nlm )

extern

calculates sequential ("linear") index of the (n,l,m) primitive in the cartesian shell

Definition at line 205 of file grpp_overlap_gradient.c.

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libgrpp_alloc_gradients()

double ** libgrpp_alloc_gradients	(	libgrpp_shell_t *	bra,
		libgrpp_shell_t *	ket
	)

Allocates memory for gradients for a given shell pair.

Definition at line 898 of file grpp_integrals_gradient.c.

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libgrpp_dealloc_gradients()

void libgrpp_dealloc_gradients

(

double **

grad

)

Deallocates arrays containing gradients of AO integrals.

Definition at line 912 of file grpp_integrals_gradient.c.

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libgrpp_type1_integrals_gradient()

void libgrpp_type1_integrals_gradient	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	grpp_origin,
		libgrpp_potential_t *	potential,
		double *	point_3d,
		double **	grad_arep
	)

Analytic calculation of gradients of LOCAL potential integrals for a given shell pair with respect to the point 'point_3d'.

Definition at line 77 of file grpp_integrals_gradient.c.

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libgrpp_type2_integrals_gradient()

void libgrpp_type2_integrals_gradient	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	grpp_origin,
		libgrpp_potential_t *	potential,
		double *	point_3d,
		double **	grad_arep
	)

Analytic calculation of gradients of SEMI-LOCAL potential integrals for a given shell pair with respect to the point 'point_3d'.

Definition at line 110 of file grpp_integrals_gradient.c.

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libgrpp_spin_orbit_integrals_gradient()

void libgrpp_spin_orbit_integrals_gradient	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	grpp_origin,
		libgrpp_potential_t *	potential,
		double *	point_3d,
		double **	grad_so_x,
		double **	grad_so_y,
		double **	grad_so_z
	)

Analytic calculation of gradients of integrals over the effective spin-orbit operator (potential) for a given shell pair (with respect to the point 'point_3d').

Definition at line 144 of file grpp_integrals_gradient.c.

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libgrpp_outercore_potential_integrals_gradient()

void libgrpp_outercore_potential_integrals_gradient	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	rpp_origin,
		int	num_oc_shells,
		libgrpp_potential_t **	oc_potentials,
		libgrpp_shell_t **	oc_shells,
		double *	point_3d,
		double **	grad_arep,
		double **	grad_so_x,
		double **	grad_so_y,
		double **	grad_so_z
	)

Definition at line 182 of file grpp_integrals_gradient.c.

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libgrpp_full_grpp_integrals_gradient()

void libgrpp_full_grpp_integrals_gradient	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		libgrpp_grpp_t *	grpp_operator,
		double *	grpp_origin,
		double *	point_3d,
		double **	grad_arep,
		double **	grad_so_x,
		double **	grad_so_y,
		double **	grad_so_z
	)

Analytic calculation of gradients of GRPP integrals for a given shell pair with respect to the point 'point_3d'. (for the full GRPP operator which includes local, semi-local and non-local parts)

Definition at line 207 of file grpp_integrals_gradient.c.

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