29 #define RHOMAT_HEADER 1
37 const int* nblocks,
const int (*iblocks)[2],
38 int ldaib,
real *tmp,
int nvclen,
real *rho);
42 const int* nblocks,
const int (*iblocks)[2],
43 int ldaib,
real *tmp,
int nvclen,
real *rho)
46 ldaib, tmp, nvclen, rho);
52 const int* nblocks,
const int (*iblocks)[2],
53 int ldaib,
real *tmp,
int nvclen,
58 const int* nblocks,
const int (*iblocks)[2],
59 int ldaib,
real *tmp,
int nvclen,
63 ldaib, tmp, nvclen, rho, grad);
68 const int* nblocks,
const int (*iblocks)[2],
69 int ldaib,
real *tmp,
int nvclen,
real *rho);
72 const int* nblocks,
const int (*iblocks)[2],
73 int ldaib,
real *tmp,
int nvclen,
void getrho_blocked_gga(int nbast, const real *dmat, const real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real *rho, real(*grad)[3])
void getexp_blocked_gga(int nbast, const real *dmat, const real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real(*rgrad)[4])
Computes the expectation value and its derivatives for a nonsymmetric matrix and given se...
Definition: rho-mat.cc:324
void getrho_blocked_lda(int nbast, const real *dmat, const real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real *rho)
ergo_real real
Definition: cubature_rules.h:33
ergo_real * mat
Definition: grid_matrix.h:46
Definition: grid_matrix.h:44
void getexp_blocked_lda(int nbast, const real *dmat, const real *gao, const int *nblocks, const int(*iblocks)[2], int ldaib, real *tmp, int nvclen, real *rho)
Computes the expectation value for a nonsymmetric matrix and given set of precomputed orb...
Definition: rho-mat.cc:262