← Back to branch summary

~ubuntu-branches/ubuntu/trusty/nwchem/trusty-proposed

« back to all changes in this revision

Viewing changes to src/nwdft/grid/grid_ssw.F

  • Committer: Package Import Robot
  • Author(s): Michael Banck, Daniel Leidert, Andreas Tille, Michael Banck
  • Date: 2013-07-04 12:14:55 UTC
  • mfrom: (1.1.2)
  • Revision ID: package-import@ubuntu.com-20130704121455-5tvsx2qabor3nrui
Tags: 6.3-1
http://bugs.debian.org/696361
* New upstream release.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
  + Multi-reference coupled cluster (MRCC) approaches
  + Hybrid DFT calculations with short-range HF 
  + New density-functionals including Minnesota (M08, M11) and HSE hybrid
    functionals
  + X-ray absorption spectroscopy (XAS) with TDDFT
  + Analytical gradients for the COSMO solvation model
  + Transition densities from TDDFT 
  + DFT+U and Electron-Transfer (ET) methods for plane wave calculations
  + Exploitation of space group symmetry in plane wave geometry optimizations
  + Local density of states (LDOS) collective variable added to Metadynamics
  + Various new XC functionals added for plane wave calculations, including
    hybrid and range-corrected ones
  + Electric field gradients with relativistic corrections 
  + Nudged Elastic Band optimization method
  + Updated basis sets and ECPs 

[ Daniel Leidert ]
* debian/watch: Fixed.

[ Andreas Tille ]
* debian/upstream: References

[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
  gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
  #701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.

Show diffs side-by-side

added added

removed removed

Lines of Context:
src/nwdft/grid/grid_ssw.F
3
3
     &                     nctrs_pruned, nq, 
4
4
     &                     iscr, indx, whichfunc)
5
5
c
6
 
C$Id: grid_ssw.F 19696 2010-10-29 16:53:42Z d3y133 $
 
6
C$Id: grid_ssw.F 24019 2013-04-11 00:22:57Z edo $
7
7
c
8
8
      implicit none
9
9
#include "cdft.fh"
140
140
      integer i,j,ij
141
141
      double precision rag,mu,sk
142
142
      double precision leps,toll_scr,x
143
 
      parameter(leps=1d-4,toll_scr=1d-10)
 
143
      parameter(leps=1d-6,toll_scr=1d-10)
144
144
#include "xc_erftab.fh"
145
145
c
146
146
#ifdef USE_VEC
187
187
c
188
188
               if(abs(mu).lt.leps) then
189
189
                  sk=-1.88063178008d0*mu+0.5d0
190
 
#ifndef USE_VEC
191
 
                  p(i) = p(i)*sk
192
 
#endif
193
 
                  p(j) = p(j)*(1d0 - sk)
194
190
               else
195
191
                  sk=erf1c(mu)
196
 
                  if(mu.lt.0d0) then
197
 
                     p(j) = p(j)*sk
198
 
#ifndef USE_VEC
199
 
                     p(i) = p(i)*(1d0 - sk)
200
 
#endif
201
 
                  else
202
 
#ifndef USE_VEC
203
 
                     p(i) = p(i)*sk
204
 
#endif
205
 
                     p(j) = p(j)*(1d0 - sk)
206
 
                  endif
207
192
               endif
 
193
               if(mu.gt.0d0) sk = 1d0 - sk
 
194
               p(j) = p(j)*sk
 
195
#ifndef USE_VEC
 
196
               p(i) = p(i)*(1d0 - sk)
 
197
#endif
208
198
            endif
209
199
        endif
210
200
#ifdef USE_VEC