[Vlab-commit] SF.net SVN: vlab:[1188] trunk/vlab/services/pwscf-input-splitter/src/main/ native/aproxeqst.c

[<das...@us...>]

Revision: 1188
          http://vlab.svn.sourceforge.net/vlab/?rev=1188&view=rev
Author:   dasil014
Date:     2008-10-29 20:50:13 +0000 (Wed, 29 Oct 2008)

Log Message:
-----------
This new version of aproxeqst reads the cell volume from newer versions of PWscf.

Modified Paths:
--------------
    trunk/vlab/services/pwscf-input-splitter/src/main/native/aproxeqst.c

Modified: trunk/vlab/services/pwscf-input-splitter/src/main/native/aproxeqst.c
===================================================================
--- trunk/vlab/services/pwscf-input-splitter/src/main/native/aproxeqst.c	2008-10-29 20:43:57 UTC (rev 1187)
+++ trunk/vlab/services/pwscf-input-splitter/src/main/native/aproxeqst.c	2008-10-29 20:50:13 UTC (rev 1188)
@@ -134,7 +134,7 @@
 }
 
 
-static double cellvol(double (*CellExt)[3])
+static double cellvolold(double (*CellExt)[3])
 {
   short i, j, k;
   VDat cell[3];
@@ -161,7 +161,35 @@
   return c;
 }
 
+static double cellvol(double (*CellExt)[3])
+{
+  short i, j, k;
+  VDat cell[3];
+  double a,b,c;
 
+  for (i = 0; i <= 2; i++) {
+    cell[0][i] = CellExt[0][i];
+    cell[1][i] = CellExt[1][i];
+    cell[2][i] = CellExt[2][i];
+  }
+
+  c = 0.0;
+  a = cell[0][0] * cell[1][1] * cell[2][2];
+  b = cell[0][2] * cell[1][1] * cell[2][0];
+  c = c + a - b;
+
+  a = cell[0][1] * cell[1][2] * cell[2][0];
+  b = cell[0][0] * cell[1][2] * cell[2][1];
+  c = c + a - b;
+
+  a = cell[0][2] * cell[1][0] * cell[2][1];
+  b = cell[0][1] * cell[1][0] * cell[2][2];
+  c = c + a - b;
+
+  printf(" %9.2f",c);
+  return c;
+}
+
 static void genwild(double Cell0Vol, double k0, double kl, short npress,
                     double *presslist, double (*Cell0)[3])
 {


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