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