From 7f86f8c0a345ceaf15dc2d7e5d16c10c472d33a7 Mon Sep 17 00:00:00 2001
From: Zheyong Fan <brucenju@gmail.com>
Date: Fri, 22 Nov 2019 11:47:52 +0200
Subject: [PATCH] correct box input interface

---
 src/fitness.cu | 15 +++++++++++++--
 1 file changed, 13 insertions(+), 2 deletions(-)

diff --git a/src/fitness.cu b/src/fitness.cu
index 968dc89..5c63d7e 100644
--- a/src/fitness.cu
+++ b/src/fitness.cu
@@ -123,12 +123,23 @@ void Fitness::read_train_in(char* input_dir)
             if (pe_ref[n] < energy_minimum) energy_minimum = pe_ref[n];
         }
 
-        // box
+        // box (transpose of VASP input matrix)
+        float h_tmp[9];
         for (int k = 0; k < 9; ++k)
         {
-            count = fscanf(fid, "%f", &h[k + 18 * n]);
+            count = fscanf(fid, "%f", &h_tmp[k]);
             if (count != 1) { print_error("reading error for train.in.\n"); }
         }
+        h[0 + 18 * n] = h_tmp[0];
+        h[3 + 18 * n] = h_tmp[1];
+        h[6 + 18 * n] = h_tmp[2];
+        h[1 + 18 * n] = h_tmp[3];
+        h[4 + 18 * n] = h_tmp[4]; 
+        h[7 + 18 * n] = h_tmp[5];
+        h[2 + 18 * n] = h_tmp[6];
+        h[5 + 18 * n] = h_tmp[7]; 
+        h[8 + 18 * n] = h_tmp[8];
+
         get_inverse(h + 18 * n);
 
         // type, position, force