ergo
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Public Member Functions | |
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 |
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GridGenMolInfo (int a, int b, int s) | |
virtual | ~GridGenMolInfo () |
Additional Inherited Members | |
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int | noOfAtoms |
int | noOfBasisFuncs |
int | noOfShells |
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inline |
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inline |
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inlinevirtual |
Implements GridGenMolInfo.
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inlinevirtual |
Implements GridGenMolInfo.
References Atoms.
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inlinevirtual |
Implements GridGenMolInfo.
References GridGenMolInfo::noOfShells.
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inlinevirtual |
Implements GridGenMolInfo.
References N_BF_SHELLS.
Implements GridGenMolInfo.
References GridGenMolInfo::noOfAtoms, and GridGenMolInfo::noOfShells.
Implements GridGenMolInfo.
References NATOMS.
Implements GridGenMolInfo.
References GridGenMolInfo::noOfShells.
Implements GridGenMolInfo.
References N_BF_SHELLS, and ShellRadii.