From 4ccaa8f695a4928be80bb214dd063a7b7e9d28a9 Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Mon, 6 Jun 2022 13:41:29 +0200
Subject: [PATCH 1/3] Open-Shell CSF: Fix bug in getbftodetfunction.

---
 src/csf/cfgCI_utils.c | 50 +++++++++++++++++++++++++++++++++++++------
 1 file changed, 44 insertions(+), 6 deletions(-)

diff --git a/src/csf/cfgCI_utils.c b/src/csf/cfgCI_utils.c
index 23b984a0..63172d14 100644
--- a/src/csf/cfgCI_utils.c
+++ b/src/csf/cfgCI_utils.c
@@ -68,10 +68,16 @@ void getBFIndexList(int NSOMO, int *BF1, int *IdxListBF1){
                     break;
                 }
             }
-            BFcopy[Iidx] = -1;
-            BFcopy[Jidx] = -1;
-            IdxListBF1[Jidx] = Iidx;
-            IdxListBF1[Iidx] = Jidx;
+            if(countN1 <= 0){
+                BFcopy[Iidx] = -1;
+                IdxListBF1[Iidx] = Iidx;
+            }
+            else{
+                BFcopy[Iidx] = -1;
+                BFcopy[Jidx] = -1;
+                IdxListBF1[Jidx] = Iidx;
+                IdxListBF1[Iidx] = Jidx;
+            }
         }
     }
 
@@ -1297,16 +1303,21 @@ 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*npairs + 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;
         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;
@@ -1319,15 +1330,26 @@ 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;
     int addr = -1;
     for(int i = 0; i < npairs; i++){
-        for(int j = 0; j < NSOMO; j++)
+        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);
@@ -1415,6 +1437,10 @@ 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
@@ -1661,6 +1687,12 @@ 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
@@ -1680,6 +1712,12 @@ 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;

From 9b8ee6dd2d91cfae8ac63670bd9719a06faaa3ed Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Mon, 6 Jun 2022 14:08:34 +0200
Subject: [PATCH 2/3] Open-Shell CSF: Fix bug in build csftree.

---
 src/csf/cfgCI_utils.c | 34 +++++-----------------------------
 src/csf/tree_utils.c  | 26 +++++++++++++++-----------
 2 files changed, 20 insertions(+), 40 deletions(-)

diff --git a/src/csf/cfgCI_utils.c b/src/csf/cfgCI_utils.c
index 63172d14..91e7360a 100644
--- a/src/csf/cfgCI_utils.c
+++ b/src/csf/cfgCI_utils.c
@@ -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;
 
diff --git a/src/csf/tree_utils.c b/src/csf/tree_utils.c
index 5336a6da..1266b890 100644
--- a/src/csf/tree_utils.c
+++ b/src/csf/tree_utils.c
@@ -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;
 }

From e06ab2fd05d46a8f8be6c86f23e3870615287b8d Mon Sep 17 00:00:00 2001
From: v1j4y <vijay.gopal.c@gmail.com>
Date: Mon, 6 Jun 2022 15:23:25 +0200
Subject: [PATCH 3/3] Open-Shell CSF: Fix bug in convertCSFtoDetBasis.

---
 src/csf/cfgCI_utils.c | 26 ++++++++++++++++----------
 1 file changed, 16 insertions(+), 10 deletions(-)

diff --git a/src/csf/cfgCI_utils.c b/src/csf/cfgCI_utils.c
index 91e7360a..746de04e 100644
--- a/src/csf/cfgCI_utils.c
+++ b/src/csf/cfgCI_utils.c
@@ -334,10 +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);
 
 
     /***********************************
@@ -348,14 +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
     ************************************/
@@ -1305,7 +1308,7 @@ void getbftodetfunction(Tree *dettree, int NSOMO, int MS, int *BF1, double *rowv
         donepq[i] = 0.0;
     for(int i=0;i<npairs;++i){
       for(int j=0;j<NSOMO;++j)
-        detslist[i*npairs + j]=0;
+        detslist[i*NSOMO + j]=0;
     }
 
     for(int i = 0; i < NSOMO; i++){
@@ -1337,8 +1340,11 @@ 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");
         findAddofDetDriver(dettree, NSOMO, inpdet, &addr);
+        printf("(%d) - addr  = %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);