|
| MyMolInfo () |
|
virtual void | getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const |
|
virtual void | setShellRadii (real *shellRadii) const |
|
virtual void | getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const |
|
virtual void | getExps (int *maxl, int **bascnt, real(**aa)[2]) const |
|
| MyMolInfo (int a, int b, int s) |
|
void | getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const |
|
void | setShellRadii (real *shellRadii) const |
|
void | getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const |
|
void | getExps (int *maxl, int **bascnt, real(**aa)[2]) const |
|
| GridGenMolInfo (int a, int b, int s) |
|
virtual | ~GridGenMolInfo () |
|
◆ MyMolInfo() [1/2]
◆ MyMolInfo() [2/2]
MyMolInfo::MyMolInfo |
( |
int | a, |
|
|
int | b, |
|
|
int | s ) |
|
inline |
◆ getAtom() [1/2]
virtual void MyMolInfo::getAtom |
( |
int | icent, |
|
|
int * | cnt, |
|
|
real(*) | coor[3], |
|
|
int * | charge, |
|
|
int * | mult ) const |
|
inlinevirtual |
◆ getAtom() [2/2]
void MyMolInfo::getAtom |
( |
int | icent, |
|
|
int * | cnt, |
|
|
real(*) | coor[3], |
|
|
int * | charge, |
|
|
int * | mult ) const |
|
inlinevirtual |
◆ getBlocks() [1/2]
virtual void MyMolInfo::getBlocks |
( |
const real * | center, |
|
|
real | cellsz, |
|
|
const real * | rshell, |
|
|
int * | nblcnt, |
|
|
int(*) | iblcks[2] ) const |
|
inlinevirtual |
◆ getBlocks() [2/2]
void MyMolInfo::getBlocks |
( |
const real * | center, |
|
|
real | cellsz, |
|
|
const real * | rshell, |
|
|
int * | nblcnt, |
|
|
int(*) | iblcks[2] ) const |
|
inlinevirtual |
◆ getExps() [1/2]
virtual void MyMolInfo::getExps |
( |
int * | maxl, |
|
|
int ** | bascnt, |
|
|
real(**) | aa[2] ) const |
|
inlinevirtual |
◆ getExps() [2/2]
void MyMolInfo::getExps |
( |
int * | maxl, |
|
|
int ** | bascnt, |
|
|
real(**) | aa[2] ) const |
|
inlinevirtual |
◆ setShellRadii() [1/2]
virtual void MyMolInfo::setShellRadii |
( |
real * | shellRadii | ) |
const |
|
inlinevirtual |
◆ setShellRadii() [2/2]
void MyMolInfo::setShellRadii |
( |
real * | shellRadii | ) |
const |
|
inlinevirtual |
The documentation for this class was generated from the following files: