Commit 05c64241 by Francois Gygi

Implementation of spin-polarized BLYP functional


git-svn-id: http://qboxcode.org/svn/qb/trunk@1835 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 3abe34cb
......@@ -15,8 +15,6 @@
// BLYPFunctional.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: BLYPFunctional.h,v 1.7 2009-06-29 09:57:57 fgygi Exp $
#ifndef BLYPFUNCTIONAL_H
#define BLYPFUNCTIONAL_H
......@@ -36,10 +34,9 @@ class BLYPFunctional : public XCFunctional
double *exc, double *vxc1, double *vxc2);
void excblyp_sp(double rho_up, double rho_dn,
double grad_up, double grad_dn, double grad,
double *exc_up, double *exc_dn,
double *vxc1_up, double *vxc1_dn, double *vxc2_upup, double *vxc2_dndn,
double *vxc2_updn, double *vxc2_dnup);
double grad_up2, double grad_dn2, double grad_up_grad_dn,
double *exc_up, double *exc_dn, double *vxc1_up, double *vxc1_dn,
double *vxc2_upup, double *vxc2_dndn, double *vxc2_updn, double *vxc2_dnup);
public:
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment