implement constructor of HSE functional

constructor checks consistency of array dimensions and allocates
the arrays use in the calculation of the exchange correlation energy
include dummy routine for setxc so that code compiles

git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1370 cba15fb0-1239-40c8-b417-11db7ca47a34

src/HSEFunctional.C

@@ -25,4 +25,80 @@
 //
 // Author: Martin Schlipf (2013)
 // Contact: martin.schlipf@gmail.com
-//
\ No newline at end of file
+//
+
+#include "HSEFunctional.h"
+#include <cassert>
+
+using namespace std;
+
+// constructor
+HSEFunctional::HSEFunctional(const vector<vector<double> > &rhoe) :
+  x_coeff_(0.75), c_coeff_(1.0)
+{
+  // nonmagnetic or magnetic
+  _nspin = rhoe.size();
+  // in magnetic calculations both density arrays must have the same size
+  if ( _nspin > 1 ) assert(rhoe[0].size() == rhoe[1].size());
+
+  // allocate arrays
+  _np = rhoe[0].size();
+  if ( _nspin == 1 )
+  {
+    // nonmagnetic arrays used
+    _exc.resize(_np);
+    _vxc1.resize(_np);
+    _vxc2.resize(_np);
+    _grad_rho[0].resize(_np);
+    _grad_rho[1].resize(_np);
+    _grad_rho[2].resize(_np);
+    rho = &rhoe[0][0];
+    grad_rho[0] = &_grad_rho[0][0];
+    grad_rho[1] = &_grad_rho[1][0];
+    grad_rho[2] = &_grad_rho[2][0];
+    exc = &_exc[0];
+    vxc1 = &_vxc1[0];
+    vxc2 = &_vxc2[0];
+  }
+  else
+  {
+    // magnetic arrays used
+    _exc_up.resize(_np);
+    _exc_dn.resize(_np);
+    _vxc1_up.resize(_np);
+    _vxc1_dn.resize(_np);
+    _vxc2_upup.resize(_np);
+    _vxc2_updn.resize(_np);
+    _vxc2_dnup.resize(_np);
+    _vxc2_dndn.resize(_np);
+    _grad_rho_up[0].resize(_np);
+    _grad_rho_up[1].resize(_np);
+    _grad_rho_up[2].resize(_np);
+    _grad_rho_dn[0].resize(_np);
+    _grad_rho_dn[1].resize(_np);
+    _grad_rho_dn[2].resize(_np);
+
+    rho_up = &rhoe[0][0];
+    rho_dn = &rhoe[1][0];
+    grad_rho_up[0] = &_grad_rho_up[0][0];
+    grad_rho_up[1] = &_grad_rho_up[1][0];
+    grad_rho_up[2] = &_grad_rho_up[2][0];
+    grad_rho_dn[0] = &_grad_rho_dn[0][0];
+    grad_rho_dn[1] = &_grad_rho_dn[1][0];
+    grad_rho_dn[2] = &_grad_rho_dn[2][0];
+    exc_up = &_exc_up[0];
+    exc_dn = &_exc_dn[0];
+    vxc1_up = &_vxc1_up[0];
+    vxc1_dn = &_vxc1_dn[0];
+    vxc2_upup = &_vxc2_upup[0];
+    vxc2_updn = &_vxc2_updn[0];
+    vxc2_dnup = &_vxc2_dnup[0];
+    vxc2_dndn = &_vxc2_dndn[0];
+  }
+
+}
+
+void HSEFunctional::setxc(void)
+{
+  // dummy
+}