32 #ifndef _INTEGRATOR_H_
33 #define _INTEGRATOR_H_
59 #define BASBLOCK(grid,isym) ((grid)->basblocks + (isym)*(grid)->shl_bl_cnt)
96 int bllen,
int blstart,
int blend,
int needgb
Definition: integrator.h:89
int needlap
Definition: integrator.h:89
double ergo_real
Definition: realtype.h:53
int bas_bl_cnt[8]
Definition: integrator.h:56
A structure describing the grid settings.
Definition: grid_params.h:49
real * weight
Definition: integrator.h:50
Streaming grid generator.
struct DftIntegratorBl_::@0::@2 ho
union DftIntegratorBl_::@1 g
int(* shlblocks)[2]
Definition: integrator.h:57
Definition: integrator.h:47
real * b
Definition: integrator.h:76
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
int ndmat
Definition: integrator.h:69
real(* grad)[3]
Definition: integrator.h:80
struct DftIntegratorBl_::@1::@3 rad
real * atv
Definition: integrator.h:51
int curr_point
Definition: integrator.h:87
int nbast
Definition: integrator.h:70
struct DftIntegratorBl_ DftIntegratorBl
Sparse matrix structure optimized for XC data access pattern.
Definition: sparse_matrix.h:54
int shl_bl_cnt
Definition: integrator.h:56
double ergo_long_real
Definition: realtype.h:54
DftIntegratorBl * dft_integrator_bl_new(Functional *f, int ndmat, int bllen, int needlondon, const BasisInfoStruct &bis)
Definition: integrator.cc:114
real * rho
Definition: integrator.h:74
real curr_weight
Definition: integrator.h:88
int ntypso
Definition: integrator.h:61
void(* DftBlockCallback)(DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data)
Definition: integrator.h:95
Definition: basisinfo.h:111
ergo_real real
Definition: cubature_rules.h:33
void dft_integrator_bl_free(DftIntegratorBl *res)
Definition: integrator.cc:156
int dogga
Definition: integrator.h:89
Header file with typedefs for matrix and vector types.
real tgrad[3]
Definition: integrator.h:86
real integrate(int ndmat, const FullMatrix *const *dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, int nThreads, DftBlockCallback cb, void *cb_data)
ergo_long_real long_real
Definition: integrator.h:41
ergo_real real
Definition: integrator.h:40
int london_off
Definition: integrator.h:66
int(* basblocks)[2]
Definition: integrator.h:58
Functional library interface.
Definition: functionals.h:373
union DftIntegratorBl_::@0 r
real(* coor)[3]
Definition: integrator.h:49
int nsym
Definition: integrator.h:56
Definition: grid_matrix.h:32
real dfthri
Definition: integrator.h:55
real * a
Definition: integrator.h:76