ergo
|
Blocked version of orbtial evaluation routines. More...
Functions | |
static void | get_bf_vals (int nvclen, ergo_real *gao, const ergo_real(*pa)[3], const ergo_real *pa2, const BasisInfoStruct &bis, const ShellSpecStruct &currShell) |
static void | get_bf_vals_derivs (int nvclen, ergo_real *gao, const ergo_real(*pa)[3], const ergo_real *pa2, const BasisInfoStruct &bis, const ShellSpecStruct &currShell) |
void | dft_get_orbs (int nvclen, ergo_real *gao, const ergo_real(*coor)[3], int nblcnt, int(*iblcks)[2], int nder, const BasisInfoStruct &bis) |
Computes values of basis functions at specified points in space. More... | |
Blocked version of orbtial evaluation routines.
RETURNS: GSO: evaluated orbitals for a batch of grid points. GSO(:,:,1) contains orbital values. GSO(:,:,2:4) contains first geom. derivatives. - if requested. GSO(:,:,5:10) contains second derivatives - if requested.
void dft_get_orbs | ( | int | nvclen, |
ergo_real * | gao, | ||
const ergo_real(*) | coor[3], | ||
int | nblcnt, | ||
int(*) | iblcks[2], | ||
int | nder, | ||
const BasisInfoStruct & | bis | ||
) |
Computes values of basis functions at specified points in space.
Only b.fs specified by iblcks[nblcnt] are computed.
nvclen | number of points to consider. IT must be smaller than DFT_MAX_BLLEN. |
gao | matrix of computed b.f, values. Dimension is in C convention: [nderivatives][nvclen], where nderivatives is 1 for nder==0, 4 for nder==1. |
coor | point coordinates. |
nblcnt | so many continous blocks of basis functions will be computed. |
iblcks | start and end indices of the b.fs shells. Computed shells are [iblcks[0], iblcks[1]). |
nder | whether orbital derivatives are to be computed as well. Allowed values are 0 (no derivatives) and 1 (values and first order derivatives). |
bis | structure describing the basis functions to be evaluated. |
References ShellSpecStruct::centerCoords, DFT_MAX_BLLEN, get_bf_vals(), get_bf_vals_derivs(), and ShellSpecStruct::startIndexInMatrix.
Referenced by computeFermiContact(), dft_integrate(), and integrate_density_and_energy().
|
static |
References BasisInfoStruct::basisFuncList, basis_func_term_struct::coeff, ShellSpecStruct::coeffList, DFT_MAX_BLLEN, ShellSpecStruct::exponentList, basis_func_term_struct::monomialInts, ShellSpecStruct::noOfBasisFuncs, ShellSpecStruct::noOfContr, BasisFuncStruct::poly, ShellSpecStruct::shellType, ShellSpecStruct::startIndexInMatrix, and template_blas_exp().
Referenced by dft_get_orbs().
|
static |
References BasisInfoStruct::basisFuncList, basis_func_term_struct::coeff, ShellSpecStruct::coeffList, DFT_MAX_BLLEN, ShellSpecStruct::exponentList, gu, basis_func_term_struct::monomialInts, ShellSpecStruct::noOfBasisFuncs, BasisInfoStruct::noOfBasisFuncs, ShellSpecStruct::noOfContr, BasisFuncStruct::poly, ShellSpecStruct::shellType, ShellSpecStruct::startIndexInMatrix, and template_blas_exp().
Referenced by dft_get_orbs().