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