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] 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;