31 #define RHOMAT_HEADER 1 39 const int* nblocks,
const int (*iblocks)[2],
40 int ldaib,
real *tmp,
int nvclen,
real *rho);
44 const int* nblocks,
const int (*iblocks)[2],
45 int ldaib,
real *tmp,
int nvclen,
real *rho)
48 ldaib, tmp, nvclen, rho);
54 const int* nblocks,
const int (*iblocks)[2],
55 int ldaib,
real *tmp,
int nvclen,
60 const int* nblocks,
const int (*iblocks)[2],
61 int ldaib,
real *tmp,
int nvclen,
65 ldaib, tmp, nvclen, rho, grad);
70 const int* nblocks,
const int (*iblocks)[2],
71 int ldaib,
real *tmp,
int nvclen,
real *rho);
74 const int* nblocks,
const int (*iblocks)[2],
75 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 <o|dmat|o'> and its derivatives for a nonsymmetric matrix and given se...
Definition: rho-mat.cc:326
ergo_real real
Definition: test.cc:46
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 * mat
Definition: grid_matrix.h:55
Definition: grid_matrix.h:53
Generic matrix interface.
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 <o|dmat|o'> for a nonsymmetric matrix and given set of precomputed orb...
Definition: rho-mat.cc:264