mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 12:43:40 +02:00
Open-Shell CSF: Fix bug in build csftree.
This commit is contained in:
parent
4ccaa8f695
commit
9b8ee6dd2d
@ -1317,7 +1317,6 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
|
||||
donepq[idxp] = 1.0;
|
||||
donepq[idxq] = 1.0;
|
||||
for(int j = 0; j < npairs; j = j + shft){
|
||||
printf("i=%d j=%d (%d,%d)\n",i,j,idxp,idxq);
|
||||
for(int k = 0; k < shft/2; k++){
|
||||
detslist[(k+j)*NSOMO + idxp] = 1;
|
||||
detslist[(k+j)*NSOMO + idxq] = 0;
|
||||
@ -1330,14 +1329,7 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
|
||||
}
|
||||
shft /= 2;
|
||||
}
|
||||
for(int i=0;i<npairs;++i){
|
||||
for(int j=0;j<NSOMO;++j)
|
||||
printf(" %d ",detslist[i*NSOMO + j]);
|
||||
printf("\n");
|
||||
}
|
||||
|
||||
|
||||
printf(" done detslist npairs=%d NSOMO=%d\n",npairs,NSOMO);
|
||||
// Now get the addresses
|
||||
int inpdet[NSOMO];
|
||||
int phase_cfg_to_qp=1;
|
||||
@ -1345,11 +1337,8 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
|
||||
for(int i = 0; i < npairs; i++){
|
||||
for(int j = 0; j < NSOMO; j++) {
|
||||
inpdet[j] = detslist[i*NSOMO + j];
|
||||
printf(" %d ",inpdet[j]);
|
||||
printf("\n-- i=%d j=%d \n",i,j);
|
||||
}
|
||||
findAddofDetDriver(dettree, NSOMO, inpdet, &addr);
|
||||
printf("(%d) add=%d\n",i,addr);
|
||||
// Calculate the phase for cfg to QP2 conversion
|
||||
//get_phase_cfg_to_qp_inpList(inpdet, NSOMO, &phase_cfg_to_qp);
|
||||
//rowvec[addr] = 1.0 * phaselist[i]*phase_cfg_to_qp/sqrt(fac);
|
||||
@ -1437,11 +1426,6 @@ void convertBFtoDetBasis(int64_t Isomo, int MS, double **bftodetmatrixptr, int *
|
||||
addI = i;
|
||||
getIthBFDriver(&bftree, NSOMO, addI, BF1);
|
||||
getBFIndexList(NSOMO, BF1, IdxListBF1);
|
||||
printf("ms=%d \n",MS);
|
||||
for(int j=0;j<NSOMO;++j)
|
||||
printf(" %d(%d) ",BF1[j],IdxListBF1[j]);
|
||||
printf("\n");
|
||||
|
||||
|
||||
// Get ith row
|
||||
getbftodetfunction(&dettree, NSOMO, MS, IdxListBF1, rowvec);
|
||||
@ -1451,6 +1435,11 @@ 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
|
||||
@ -1687,12 +1676,6 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
|
||||
orthoMatrixI = malloc(rowsI*colsI*sizeof(double));
|
||||
|
||||
gramSchmidt(overlapMatrixI, rowsI, colsI, orthoMatrixI);
|
||||
for(int i=0;i<rowsI;++i) {
|
||||
for(int j=0;j<colsI; ++j) {
|
||||
printf(" %5.3f ",orthoMatrixI[j*rowsI + i]);
|
||||
}
|
||||
printf("\n");
|
||||
}
|
||||
|
||||
/***********************************
|
||||
Doing J
|
||||
@ -1712,13 +1695,6 @@ void getApqIJMatrixDriverArrayInp(int64_t Isomo, int64_t Jsomo, int32_t orbp, in
|
||||
|
||||
gramSchmidt(overlapMatrixJ, rowsJ, colsJ, orthoMatrixJ);
|
||||
|
||||
for(int i=0;i<rowsJ;++i) {
|
||||
for(int j=0;j<colsJ; ++j) {
|
||||
printf(" %5.3f ",orthoMatrixJ[j*rowsJ + i]);
|
||||
}
|
||||
printf("\n");
|
||||
}
|
||||
|
||||
int rowsA = 0;
|
||||
int colsA = 0;
|
||||
|
||||
|
@ -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){
|
||||
((*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);
|
||||
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);
|
||||
}
|
||||
else buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
|
||||
|
||||
// Call 1 branch
|
||||
if(((*inode)->C1) == NULL && icpl-1 >= 0){
|
||||
((*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);
|
||||
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);
|
||||
}
|
||||
else buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
|
||||
|
||||
return;
|
||||
}
|
||||
|
Loading…
Reference in New Issue
Block a user