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. More... | |
virtual | ~ErgoMolInfo () |
virtual void | getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const |
Return atom data. More... | |
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. More... | |
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. More... | |
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. More... | |
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GridGenMolInfo (int a, int b, int s) | |
virtual | ~GridGenMolInfo () |
Public Attributes | |
ShellTree * | shellTree |
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int | noOfAtoms |
int | noOfBasisFuncs |
int | noOfShells |
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.
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References shellTree.
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virtual |
Return atom data.
Implements GridGenMolInfo.
References charge, Atom::charge, Atom::coords, Molecule::getAtom(), and molecule.
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same as ergo_get_shlblocks, except it should scale NlogN.
rshell is not used - we store this information in the tree.
Implements GridGenMolInfo.
References GET_BLOCKS_FUDGE_FACTOR, getBlocks1(), ShellTree::getOverlappingWith(), GridGenMolInfo::noOfShells, and shellTree.
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, ShellSpecStruct::centerCoords, BasisInfoStruct::noOfShells, BasisInfoStruct::shellList, and template_blas_sqrt().
Referenced by getBlocks().
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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 bis, ShellSpecStruct::centerCoords, Atom::coords, ShellSpecStruct::exponentList, Molecule::getAtom(), Molecule::getNoOfAtoms(), molecule, GridGenMolInfo::noOfAtoms, ShellSpecStruct::noOfContr, BasisInfoStruct::noOfShells, BasisInfoStruct::shellList, and ShellSpecStruct::shellType.
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Implements GridGenMolInfo.
References bis, ShellSpecStruct::coeffList, ShellSpecStruct::exponentList, ShellSpecStruct::noOfContr, BasisInfoStruct::noOfShells, SET_SHELL_RADII_ORBITAL_THR, BasisInfoStruct::shellList, ShellSpecStruct::shellType, template_blas_fabs(), template_blas_log(), and template_blas_sqrt().
Referenced by ErgoMolInfo().
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private |
Referenced by ErgoMolInfo(), getBlocks1(), getExps(), and setShellRadii().
ShellTree* ErgoMolInfo::shellTree |
Referenced by ErgoMolInfo(), getBlocks(), and ~ErgoMolInfo().