mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
Added bug fixes for open-shell.
This commit is contained in:
parent
c0178a11ea
commit
abe662757e
@ -68,12 +68,18 @@ void getBFIndexList(int NSOMO, int *BF1, int *IdxListBF1){
|
||||
break;
|
||||
}
|
||||
}
|
||||
if(countN1 <= 0){
|
||||
BFcopy[Iidx] = -1;
|
||||
IdxListBF1[Iidx] = Iidx;
|
||||
}
|
||||
else{
|
||||
BFcopy[Iidx] = -1;
|
||||
BFcopy[Jidx] = -1;
|
||||
IdxListBF1[Jidx] = Iidx;
|
||||
IdxListBF1[Iidx] = Jidx;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
@ -328,10 +334,21 @@ void convertCSFtoDetBasis(int64_t Isomo, int MS, int rowsmax, int colsmax, doubl
|
||||
Get Overlap
|
||||
************************************/
|
||||
// Fill matrix
|
||||
|
||||
int rowsbftodetI, colsbftodetI;
|
||||
|
||||
/***********************************
|
||||
Get BFtoDeterminant Matrix
|
||||
************************************/
|
||||
|
||||
printf("In convertcsftodet\n");
|
||||
convertBFtoDetBasis(Isomo, MS, &bftodetmatrixI, &rowsbftodetI, &colsbftodetI);
|
||||
|
||||
int rowsI = 0;
|
||||
int colsI = 0;
|
||||
|
||||
getOverlapMatrix(Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
|
||||
//getOverlapMatrix(Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
|
||||
getOverlapMatrix_withDet(bftodetmatrixI, rowsbftodetI, colsbftodetI, Isomo, MS, &overlapMatrixI, &rowsI, &colsI, &NSOMO);
|
||||
|
||||
|
||||
/***********************************
|
||||
@ -342,14 +359,6 @@ void convertCSFtoDetBasis(int64_t Isomo, int MS, int rowsmax, int colsmax, doubl
|
||||
|
||||
gramSchmidt(overlapMatrixI, rowsI, colsI, orthoMatrixI);
|
||||
|
||||
/***********************************
|
||||
Get BFtoDeterminant Matrix
|
||||
************************************/
|
||||
|
||||
int rowsbftodetI, colsbftodetI;
|
||||
|
||||
convertBFtoDetBasis(Isomo, MS, &bftodetmatrixI, &rowsbftodetI, &colsbftodetI);
|
||||
|
||||
/***********************************
|
||||
Get Final CSF to Det Matrix
|
||||
************************************/
|
||||
@ -1297,12 +1306,16 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
|
||||
double fac = 1.0;
|
||||
for(int i = 0; i < NSOMO; i++)
|
||||
donepq[i] = 0.0;
|
||||
for(int i=0;i<npairs;++i){
|
||||
for(int j=0;j<NSOMO;++j)
|
||||
detslist[i*NSOMO + j]=0;
|
||||
}
|
||||
|
||||
for(int i = 0; i < NSOMO; i++){
|
||||
idxp = BF1[i];
|
||||
idxq = BF1[idxp];
|
||||
// Do one pair only once
|
||||
if(donepq[idxp] > 0.0 || donepq[idxq] > 0.0) continue;
|
||||
if(donepq[idxp] > 0.0 || donepq[idxq] > 0.0 || idxp == idxq) continue;
|
||||
fac *= 2.0;
|
||||
donepq[idxp] = 1.0;
|
||||
donepq[idxq] = 1.0;
|
||||
@ -1425,6 +1438,11 @@ void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *
|
||||
|
||||
for(int k=0;k<ndets;k++)
|
||||
rowvec[k]=0.0;
|
||||
|
||||
for(int j=0;j<NSOMO;++j){
|
||||
BF1[j]=0;
|
||||
IdxListBF1[j]=0;
|
||||
}
|
||||
}
|
||||
|
||||
// Garbage collection
|
||||
|
@ -17,27 +17,31 @@ void buildTree(Tree *bftree,
|
||||
if(isomo > NSOMOMax || icpl < 0 || izeros > zeromax ) return;
|
||||
|
||||
// If we find a valid BF assign its address
|
||||
if(isomo == NSOMOMax){
|
||||
if(isomo == NSOMOMax && icpl == MSmax){
|
||||
(*inode)->addr = bftree->rootNode->addr;
|
||||
bftree->rootNode->addr += 1;
|
||||
return;
|
||||
}
|
||||
|
||||
// Call 0 branch
|
||||
if(((*inode)->C0) == NULL && izeros+1 <= zeromax){
|
||||
if(izeros+1 <= zeromax){
|
||||
if(((*inode)->C0) == NULL){
|
||||
((*inode)->C0) = malloc(sizeof(Node));
|
||||
(*(*inode)->C0) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 0, .iSOMO = isomo };
|
||||
buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
|
||||
}
|
||||
else buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
|
||||
}
|
||||
|
||||
// Call 1 branch
|
||||
if(((*inode)->C1) == NULL && icpl-1 >= 0){
|
||||
if(icpl-1 >=0){
|
||||
if(((*inode)->C1) == NULL){
|
||||
((*inode)->C1) = malloc(sizeof(Node));
|
||||
(*(*inode)->C1) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 1, .iSOMO = isomo };
|
||||
buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
|
||||
}
|
||||
else buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
|
||||
}
|
||||
|
||||
return;
|
||||
}
|
||||
|
Loading…
Reference in New Issue
Block a user