(git:0de0cc2)
grid_ref_prepare_pab.c File Reference
#include <assert.h>
#include <stdio.h>
#include <stdlib.h>
#include "../common/grid_common.h"
#include "grid_ref_prepare_pab.h"
#include "../common/grid_prepare_pab.h"

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Data Structures

struct  cab_store
 Cab matrix container to be passed through get_force/virial to cab_get. More...
 

Functions

static void cab_add (cab_store *cab, const orbital a, const orbital b, const double value)
 Adds given value to matrix element cab[idx(b)][idx(a)]. More...
 
void grid_ref_prepare_get_ldiffs (const enum grid_func func, int *la_min_diff, int *la_max_diff, int *lb_min_diff, int *lb_max_diff)
 Returns block size changes due to transformation grid_prepare_pab. More...
 
void grid_ref_prepare_pab (const enum grid_func func, const int o1, const int o2, const int la_max, const int la_min, const int lb_max, const int lb_min, const double zeta, const double zetb, const int n1, const int n2, const double pab[n2][n1], const int n1_prep, const int n2_prep, double pab_prep[n2_prep][n1_prep])
 Selects and transforms a sub-block of the given density matrix block. See grid_ref_prepare_pab.h for details. More...
 

Function Documentation

◆ cab_add()

static void cab_add ( cab_store cab,
const orbital  a,
const orbital  b,
const double  value 
)
inlinestatic

Adds given value to matrix element cab[idx(b)][idx(a)].

Author
Ole Schuett

Definition at line 28 of file grid_ref_prepare_pab.c.

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◆ grid_ref_prepare_get_ldiffs()

void grid_ref_prepare_get_ldiffs ( const enum grid_func  func,
int *  la_min_diff,
int *  la_max_diff,
int *  lb_min_diff,
int *  lb_max_diff 
)

Returns block size changes due to transformation grid_prepare_pab.

Author
Ole Schuett

Definition at line 39 of file grid_ref_prepare_pab.c.

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◆ grid_ref_prepare_pab()

void grid_ref_prepare_pab ( const enum grid_func  func,
const int  o1,
const int  o2,
const int  la_max,
const int  la_min,
const int  lb_max,
const int  lb_min,
const double  zeta,
const double  zetb,
const int  n1,
const int  n2,
const double  pab[n2][n1],
const int  n1_prep,
const int  n2_prep,
double  pab_prep[n2_prep][n1_prep] 
)

Selects and transforms a sub-block of the given density matrix block. See grid_ref_prepare_pab.h for details.

Selects and transforms a sub-block of the given density matrix block.

Author
Ole Schuett

Definition at line 54 of file grid_ref_prepare_pab.c.

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