//------------------------------------------------------------------------------
void OrbitalEquation::computeUMatrix(const cx_mat &C)
{
cx_vec Ui(nGrid);
cx_vec rho_iqrs_Cs(nGrid);
for(int j=0; j<nOrbitals; j++){
U.col(j) = hC->col(j);
for(int i=0; i<nOrbitals; i++){
Ui.zeros();
for(int q=0; q<nOrbitals; q++){
for(int r=0; r<nOrbitals; r++){
rho_iqrs_Cs.zeros();
for(int s=0; s<nOrbitals; s++){
rho_iqrs_Cs += findRho2(i,q,r,s) * C.col(s);
}
Ui += V->meanField(q,r)%rho_iqrs_Cs;
}
}
U.col(j) += invRho(j,i)*Ui;
}
}
#ifdef DEBUG
cout << "OrbitalEquation::computeUMatrix()" << endl;
// cout << "U = " << endl << U << endl;
// exit(0);
// Hardcoded the case for 2 electrons, 1 slater determinant, one spatial orbital.
// rightHandSide = (I - C.col(0)*C.col(0).t())*(hC->col(0) + diagmat(V->meanField(0,0))*C.col(0));
#endif
}
void Cube::RotateRight()
{
Ui();
SaveState();
subCubes[0][1][0] = ROTATE_RIGHT(oldSubCubes[2][1][0]);
subCubes[1][1][0] = ROTATE_RIGHT(oldSubCubes[2][1][1]);
subCubes[2][1][0] = ROTATE_RIGHT(oldSubCubes[2][1][2]);
subCubes[0][1][1] = ROTATE_RIGHT(oldSubCubes[1][1][0]);
subCubes[1][1][1] = ROTATE_RIGHT(oldSubCubes[1][1][1]);
subCubes[2][1][1] = ROTATE_RIGHT(oldSubCubes[1][1][2]);
subCubes[0][1][2] = ROTATE_RIGHT(oldSubCubes[0][1][0]);
subCubes[1][1][2] = ROTATE_RIGHT(oldSubCubes[0][1][1]);
subCubes[2][1][2] = ROTATE_RIGHT(oldSubCubes[0][1][2]);
D();
}
void Cube::DoMethod(CubeRotateMethod method)
{
switch (method)
{
case ROTATE_NONE:
case ROTATE_NONEi:
break;
case ROTATE_FRONT:
F();
break;
case ROTATE_BACK:
B();
break;
case ROTATE_LEFT:
L();
break;
case ROTATE_RIGHT:
R();
break;
case ROTATE_UP:
U();
break;
case ROTATE_DOWN:
D();
break;
case ROTATE_FRONTi:
Fi();
break;
case ROTATE_BACKi:
Bi();
break;
case ROTATE_LEFTi:
Li();
break;
case ROTATE_RIGHTi:
Ri();
break;
case ROTATE_UPi:
Ui();
break;
case ROTATE_DOWNi:
Di();
break;
case ROTATE_WHOLEX:
RotateUp();
break;
case ROTATE_WHOLEY:
RotateLeft();
break;
case ROTATE_WHOLEZ:
RotateClockwise();
break;
case ROTATE_WHOLEXi:
RotateDown();
break;
case ROTATE_WHOLEYi:
RotateRight();
break;
case ROTATE_WHOLEZi:
RotateCounterClockwise();
break;
default:
break;
}
}
