PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-26 15:12:19 +02:00
Code Releases Activity

Open-Shell CSF: Fix bug in build csftree.

Browse Source
This commit is contained in:
v1j4y 2022-06-06 14:08:34 +02:00
parent 4ccaa8f695
commit 9b8ee6dd2d
2 changed files with 20 additions and 40 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

34
src/csf/cfgCI_utils.c
View File

@ -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;

26
src/csf/tree_utils.c
View File

@ -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;
}