From c778958b34c296423f884cde85db37ea2dc53dba Mon Sep 17 00:00:00 2001
From: Martin Schlipf <mschlipf@ucdavis.edu>
Date: Fri, 27 Sep 2013 22:28:23 +0000
Subject: [PATCH] link HSE local part from rest of code

"HSE" is allowed xc functional now
use Coulomb potential in nonlocal part

git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1384 cba15fb0-1239-40c8-b417-11db7ca47a34
---
 src/XCOperator.C  | 12 ++++++++++++
 src/XCPotential.C |  5 +++++
 src/Xc.h          |  3 ++-
 3 files changed, 19 insertions(+), 1 deletion(-)

diff --git a/src/XCOperator.C b/src/XCOperator.C
index 4fd2e80..aa6fea8 100644
--- a/src/XCOperator.C
+++ b/src/XCOperator.C
@@ -66,6 +66,18 @@ XCOperator::XCOperator(Sample& s, const ChargeDensity& cd) :cd_(cd)
     hasHF_ = true;
     HFmixCoeff_ = 0.25;
   }
+  else if ( functional_name == "HSE" )
+  {
+    // create an exchange potential
+    xcp_ = new XCPotential(cd, functional_name);
+
+    // create the exchange operator with mixing coeff=0.25
+    xop_ = new ExchangeOperator(s, 0.25);
+    hasPotential_ = true;
+    hasGGA_ = xcp_->isGGA();
+    hasHF_ = true;
+    HFmixCoeff_ = 0.25;
+  }
   else if ( functional_name == "B3LYP" )
   {
     // create an exchange potential
diff --git a/src/XCPotential.C b/src/XCPotential.C
index 59157ee..4c894ad 100644
--- a/src/XCPotential.C
+++ b/src/XCPotential.C
@@ -20,6 +20,7 @@
 #include "LDAFunctional.h"
 #include "PBEFunctional.h"
 #include "BLYPFunctional.h"
+#include "HSEFunctional.h"
 #include "B3LYPFunctional.h"
 #include "Basis.h"
 #include "FourierTransform.h"
@@ -49,6 +50,10 @@ cd_(cd), vft_(*cd_.vft()), vbasis_(*cd_.vbasis())
     const double c_coeff = 1.0;
     xcf_ = new PBEFunctional(cd_.rhor,x_coeff,c_coeff);
   }
+  else if ( functional_name == "HSE" )
+  {
+    xcf_ = new HSEFunctional(cd_.rhor);
+  }
   else if ( functional_name == "B3LYP" )
   {
     xcf_ = new B3LYPFunctional(cd_.rhor);
diff --git a/src/Xc.h b/src/Xc.h
index 26ca951..1b44e4c 100644
--- a/src/Xc.h
+++ b/src/Xc.h
@@ -49,10 +49,11 @@ class Xc : public Var
             v == "BLYP" ||
             v == "HF" ||
             v == "PBE0" ||
+            v == "HSE" ||
             v == "B3LYP" ) )
     {
       if ( ui->onpe0() )
-        cout << " xc must be LDA, PBE, BLYP, HF, PBE0 or B3LYP" << endl;
+        cout << " xc must be LDA, PBE, BLYP, HF, PBE0, HSE or B3LYP" << endl;
       return 1;
     }
 
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