From 6012b9decfc324cc984b7d5b70424502c7386095 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Fran=C3=A7ois=20Coppens?= <francois.coppens@uvsq.fr>
Date: Fri, 12 Mar 2021 15:47:47 +0100
Subject: [PATCH] 4x4 with 2 updates example is working again after adding
 update cycle 8169 dataset but with replacement updates instead of additive
 updates.

---
 datasets/update_cycle_8169_repl.dat | 32 +++++++++++++++++++++++++++++
 src/SM_MaponiA3.cpp                 |  9 +++++---
 tests/QMCChem_dataset_test.f90      |  2 +-
 3 files changed, 39 insertions(+), 4 deletions(-)
 create mode 100644 datasets/update_cycle_8169_repl.dat

diff --git a/datasets/update_cycle_8169_repl.dat b/datasets/update_cycle_8169_repl.dat
new file mode 100644
index 0000000..46c8522
--- /dev/null
+++ b/datasets/update_cycle_8169_repl.dat
@@ -0,0 +1,32 @@
+#START_PACKET
+#CYCLE_ID:   8169
+#SLATER_MATRIX_DIM:  4
+#NUPDATES:  2
+#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
+(01,01)    0.100000000000000E+01    0.100000000000000E+01
+(01,02)    0.000000000000000E+00    0.100000000000000E+01
+(01,03)    0.100000000000000E+01   -0.100000000000000E+01
+(01,04)   -0.100000000000000E+01   -0.100000000000000E+01
+(02,01)    0.000000000000000E+00   -0.100000000000000E+01
+(02,02)    0.100000000000000E+01    0.000000000000000E+00
+(02,03)    0.100000000000000E+01    0.100000000000000E+01
+(02,04)    0.000000000000000E+00    0.000000000000000E+00
+(03,01)   -0.100000000000000E+01    0.100000000000000E+01
+(03,02)    0.000000000000000E+00    0.200000000000000E+01
+(03,03)   -0.100000000000000E+01   -0.200000000000000E+01
+(03,04)    0.000000000000000E+00   -0.100000000000000E+01
+(04,01)    0.100000000000000E+01    0.100000000000000E+01
+(04,02)    0.100000000000000E+01    0.100000000000000E+01
+(04,03)    0.100000000000000E+01   -0.100000000000000E+01
+(04,04)    0.100000000000000E+01    0.000000000000000E+00
+#COL_UPDATE_INDEX: 2
+#COL_UPDATE_COMP_(01):   0.000000000000000E+00
+#COL_UPDATE_COMP_(02):  -1.000000000000000E+00
+#COL_UPDATE_COMP_(03):   0.000000000000000E+00
+#COL_UPDATE_COMP_(04):   1.000000000000000E+00
+#COL_UPDATE_INDEX: 4
+#COL_UPDATE_COMP_(01):  -1.000000000000000E+00
+#COL_UPDATE_COMP_(02):  -1.000000000000000E+00
+#COL_UPDATE_COMP_(03):   0.000000000000000E+00
+#COL_UPDATE_COMP_(04):  -1.000000000000000E+00
+#END_PACKET
diff --git a/src/SM_MaponiA3.cpp b/src/SM_MaponiA3.cpp
index ed64470..786da30 100644
--- a/src/SM_MaponiA3.cpp
+++ b/src/SM_MaponiA3.cpp
@@ -17,7 +17,7 @@ void selectBestUpdate(unsigned int l, unsigned int N_updates,
     breakdown = abs(1 + ylk[l][index][component]);
     #ifdef DEBUG
     cout << "Inside selectBestUpdate()" << endl;
-    cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "][" << component << "])" << endl;
+    cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "][" << component << "]) = " << breakdown << endl;
     cout << endl;
     #endif
     if (breakdown > max) {
@@ -69,7 +69,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
   for (k = 1; k < N_updates + 1; k++) {
     #ifdef DEBUG
     cout << "Compute y0k: " << endl;
-    cout << "ylk[0][" << k << "][:]" << endl;
+    cout << "ylk[0][" << k << "][:]";
     cout << endl;
     #endif
     for (i = 1; i < Dim + 1; i++) {
@@ -78,6 +78,9 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
                       * Updates[(k-1)*Dim + (j-1)];
       }
     }
+    #ifdef DEBUG
+    showVector(ylk[0][k], Dim, "");
+    #endif
   }
 
   // Calculate the {y_{l,k}} from the {y_{0,k}}
@@ -96,7 +99,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
     #ifdef DEBUG
     cout << "p[l+1] = " << p[l+1] << endl;
     cout << "component = " << component << endl;
-    cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << endl;
+    cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "] = " << beta << endl;
     cout << endl;
     #endif
     if (fabs(beta) < 1e-6) {
diff --git a/tests/QMCChem_dataset_test.f90 b/tests/QMCChem_dataset_test.f90
index 2f537a8..e7b507d 100644
--- a/tests/QMCChem_dataset_test.f90
+++ b/tests/QMCChem_dataset_test.f90
@@ -9,7 +9,7 @@ program QMCChem_dataset_test
     real(c_double), dimension(:,:), allocatable :: Updates, U
     real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
 
-    call Read_dataset("datasets/update_cycle_8169.dat", &
+    call Read_dataset("datasets/update_cycle_8169_repl.dat", &
                        cycle_id, &
                        dim, &
                        n_updates, &