93 |
|
} |
94 |
|
} |
95 |
|
|
96 |
< |
setFortranBoxSize(FortranHmat, FortranHmatI, &orthoRhombic); |
96 |
> |
setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); |
97 |
|
|
98 |
|
smallestBoxL = boxLx; |
99 |
|
if (boxLy < smallestBoxL) smallestBoxL = boxLy; |
163 |
|
} |
164 |
|
|
165 |
|
void SimInfo::calcHmatInv( void ) { |
166 |
< |
|
166 |
> |
|
167 |
> |
int i,j; |
168 |
|
double smallDiag; |
169 |
|
double tol; |
170 |
|
double sanity[3][3]; |
174 |
|
// Check the inverse to make sure it is sane: |
175 |
|
|
176 |
|
matMul3( Hmat, HmatInv, sanity ); |
176 |
– |
|
177 |
– |
cerr << "sanity => \n" |
178 |
– |
<< sanity[0][0] << "\t" << sanity[0][1] << "\t" << sanity [0][2] << "\n" |
179 |
– |
<< sanity[1][0] << "\t" << sanity[1][1] << "\t" << sanity [1][2] << "\n" |
180 |
– |
<< sanity[2][0] << "\t" << sanity[2][1] << "\t" << sanity [2][2] |
181 |
– |
<< "\n"; |
177 |
|
|
178 |
|
// check to see if Hmat is orthorhombic |
179 |
|
|