34 #ifndef _INTEGRATOR_H_ 35 #define _INTEGRATOR_H_ 61 #define BASBLOCK(grid,isym) ((grid)->basblocks + (isym)*(grid)->shl_bl_cnt) 98 int bllen,
int blstart,
int blend,
int needgb
Definition: integrator.h:91
int needlap
Definition: integrator.h:91
double ergo_real
Definition: realtype.h:69
int bas_bl_cnt[8]
Definition: integrator.h:58
A structure describing the grid settings.
Definition: grid_params.h:59
real * weight
Definition: integrator.h:52
Streaming grid generator.
struct DftIntegratorBl_::@0::@2 ho
union DftIntegratorBl_::@1 g
int(* shlblocks)[2]
Definition: integrator.h:59
Definition: integrator.h:49
real * b
Definition: integrator.h:78
Code for setting up basis functions starting from shells.
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
int ndmat
Definition: integrator.h:71
real(* grad)[3]
Definition: integrator.h:82
ergo_real real
Definition: test.cc:46
struct DftIntegratorBl_::@1::@3 rad
real * atv
Definition: integrator.h:53
int curr_point
Definition: integrator.h:89
int nbast
Definition: integrator.h:72
struct DftIntegratorBl_ DftIntegratorBl
Sparse matrix structure optimized for XC data access pattern.
Definition: sparse_matrix.h:56
int shl_bl_cnt
Definition: integrator.h:58
double ergo_long_real
Definition: realtype.h:70
DftIntegratorBl * dft_integrator_bl_new(Functional *f, int ndmat, int bllen, int needlondon, const BasisInfoStruct &bis)
Definition: integrator.cc:109
real * rho
Definition: integrator.h:76
real curr_weight
Definition: integrator.h:90
int ntypso
Definition: integrator.h:63
void(* DftBlockCallback)(DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data)
Definition: integrator.h:97
Definition: basisinfo.h:112
void dft_integrator_bl_free(DftIntegratorBl *res)
Definition: integrator.cc:151
int dogga
Definition: integrator.h:91
Header file with typedefs for matrix and vector types.
real tgrad[3]
Definition: integrator.h:88
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:43
ergo_real real
Definition: integrator.h:42
int london_off
Definition: integrator.h:68
int(* basblocks)[2]
Definition: integrator.h:60
Functional library interface.
Definition: functionals.h:401
union DftIntegratorBl_::@0 r
real(* coor)[3]
Definition: integrator.h:51
int nsym
Definition: integrator.h:58
Definition: grid_matrix.h:42
real dfthri
Definition: integrator.h:57
real * a
Definition: integrator.h:78