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| MyMolInfo () |
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virtual void | getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const |
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virtual void | setShellRadii (real *shellRadii) const |
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virtual void | getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const |
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virtual void | getExps (int *maxl, int **bascnt, real(**aa)[2]) const |
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| MyMolInfo (int a, int b, int s) |
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void | getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const |
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void | setShellRadii (real *shellRadii) const |
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void | getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const |
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void | getExps (int *maxl, int **bascnt, real(**aa)[2]) const |
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| GridGenMolInfo (int a, int b, int s) |
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virtual void | getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const =0 |
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virtual void | setShellRadii (real *shellRadii) const =0 |
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virtual void | getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const =0 |
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virtual void | getExps (int *maxl, int **nucbas, real(**aa)[2]) const =0 |
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virtual | ~GridGenMolInfo () |
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