ergo
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Ergo specific implementation of molecule-grid interface. More...
#include <dft_common.h>
Public Member Functions | |
ErgoMolInfo (const BasisInfoStruct &bis_, const Molecule &mol) | |
Ther standard constructor. | |
virtual | ~ErgoMolInfo () |
virtual void | getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const |
Return atom data. | |
virtual void | setShellRadii (real *shellRadii) const |
virtual void | getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const |
same as ergo_get_shlblocks, except it should scale NlogN. | |
void | getBlocks1 (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const |
get blocks of active SHELLS in cube of CELLSZ size centered at CENTER. | |
virtual void | getExps (int *maxl, int **nucbas, real(**aa)[2]) const |
ergo_get_exps() generates a list of exponents for every center as in mol_info table: number of gaussians at given center (nucorb), and their smallest and largest exponent in aaa. | |
Public Attributes | |
ShellTree * | shellTree |
Private Attributes | |
const BasisInfoStruct & | bis |
const Molecule & | molecule |
Ergo specific implementation of molecule-grid interface.
ErgoMolInfo::ErgoMolInfo | ( | const BasisInfoStruct & | bis_, |
const Molecule & | mol | ||
) |
Ther standard constructor.
References bis, BasisInfoStruct::noOfShells, setShellRadii(), and shellTree.
ErgoMolInfo::~ErgoMolInfo | ( | ) | [virtual] |
References shellTree.
void ErgoMolInfo::getAtom | ( | int | icent, |
int * | cnt, | ||
real(*) | coor[3], | ||
int * | charge, | ||
int * | mult | ||
) | const [virtual] |
Return atom data.
Implements GridGenMolInfo.
References molecule, Molecule::atoms, Atom::coords, and Atom::charge.
void ErgoMolInfo::getBlocks | ( | const real * | center, |
real | cellsz, | ||
const real * | rshell, | ||
int * | nblcnt, | ||
int(*) | iblcks[2] | ||
) | const [virtual] |
same as ergo_get_shlblocks, except it should scale NlogN.
rshell is not used - we store this information in the tree.
Implements GridGenMolInfo.
References shellTree, ShellTree::getOverlappingWith(), GET_BLOCKS_FUDGE_FACTOR, GridGenMolInfo::noOfShells, and getBlocks1().
void ErgoMolInfo::getBlocks1 | ( | const real * | center, |
real | cellsz, | ||
const real * | rshell, | ||
int * | nblcnt, | ||
int(*) | iblcks[2] | ||
) | const |
get blocks of active SHELLS in cube of CELLSZ size centered at CENTER.
RSHELL - precomputed shell extents. NBLCNT (output) - number of active blocks IBLCKS (output) - pairs of (startindex, stopindex)
This algorithm scales quadratically.
References bis, BasisInfoStruct::noOfShells, BasisInfoStruct::shellList, and ShellSpecStruct_::centerCoords.
Referenced by getBlocks().
void ErgoMolInfo::getExps | ( | int * | maxl, |
int ** | bascnt, | ||
real(**) | aa[2] | ||
) | const [virtual] |
ergo_get_exps() generates a list of exponents for every center as in mol_info table: number of gaussians at given center (nucorb), and their smallest and largest exponent in aaa.
maxl | max L quantum number - the leading dimension. |
bascnt | [noOfAtoms][maxl] - no of funcs at center and given angular momentum. |
aa | [noOfAtoms][maxl][2] min/max exponent. |
Implements GridGenMolInfo.
References GridGenMolInfo::noOfAtoms, molecule, Molecule::noOfAtoms, bis, BasisInfoStruct::noOfShells, BasisInfoStruct::shellList, ShellSpecStruct_::shellType, ShellSpecStruct_::centerCoords, Molecule::atoms, Atom::coords, ShellSpecStruct_::noOfContr, and ShellSpecStruct_::exponentList.
void ErgoMolInfo::setShellRadii | ( | real * | shellRadii | ) | const [virtual] |
Implements GridGenMolInfo.
References SET_SHELL_RADII_ORBITAL_THR, bis, BasisInfoStruct::noOfShells, BasisInfoStruct::shellList, ShellSpecStruct_::noOfContr, ShellSpecStruct_::coeffList, ShellSpecStruct_::exponentList, and ShellSpecStruct_::shellType.
Referenced by ErgoMolInfo().
const BasisInfoStruct& ErgoMolInfo::bis [private] |
Referenced by setShellRadii(), getBlocks1(), ErgoMolInfo(), and getExps().
const Molecule& ErgoMolInfo::molecule [private] |
Referenced by ErgoMolInfo(), ~ErgoMolInfo(), and getBlocks().