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Viewing changes to src/tce/ccsd_t/ccsd_t.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.

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src/tce/ccsd_t/ccsd_t.F
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      SUBROUTINE ccsd_t(d_t1,k_t1_offset,d_t2,k_t2_offset,
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     1            d_v2,k_v2_offset,energy1,energy2,size_t1)
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C
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C     $Id: ccsd_t.F 20321 2011-05-09 18:30:35Z d3p852 $
 
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C     $Id: ccsd_t.F 23617 2013-02-22 19:31:06Z kowalski $
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C
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      IMPLICIT NONE
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#include "global.fh"
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           do t_h3b = t_h2b,noab
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            range_h3 = int_mb(k_range+t_h3b-1)
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            offset_h3 = k_evl_sorted+int_mb(k_offset+t_h3b-1)-1
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            if (next.eq.count) then                        
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            if (int_mb(k_spin+t_p4b-1)
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     1         +int_mb(k_spin+t_p5b-1)
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     2         +int_mb(k_spin+t_p6b-1)
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     3          ieor(int_mb(k_sym+t_h1b-1),
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     4          ieor(int_mb(k_sym+t_h2b-1),
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     5               int_mb(k_sym+t_h3b-1)))))).eq.0) then
 
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c
 
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            if (next.eq.count) then
 
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c
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            size = range_p4 * range_p5 * range_p6
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     3           * range_h1 * range_h2 * range_h3
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            if (.not.MA_PUSH_GET(mt_dbl,size,'(T) singles',l_singles,
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     1        call errquit('ccsd_t',3,MA_ERR)
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            if (.not.MA_POP_STACK(l_singles)) 
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     1        call errquit('ccsd_t',4,MA_ERR)
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            endif
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            endif
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            endif
 
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c
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            next = nxtask(nprocs,1)
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            endif
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            count = count + 1
 
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            endif
 
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            endif
 
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            endif
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           enddo
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          enddo
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         enddo
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      SUBROUTINE ccsd_t_vector(d_t1,k_t1_offset,d_t2,k_t2_offset,
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     1                         d_v2,k_v2_offset,energy,size_t1)
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C     $Id: ccsd_t.F 20321 2011-05-09 18:30:35Z d3p852 $
 
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C     $Id: ccsd_t.F 23617 2013-02-22 19:31:06Z kowalski $
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      IMPLICIT NONE
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#include "global.fh"
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      SUBROUTINE ccsd_t_vector(d_t1,k_t1_offset,d_t2,k_t2_offset,
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     1                         d_v2,k_v2_offset,energy.size_t1)
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C     $Id: ccsd_t.F 20321 2011-05-09 18:30:35Z d3p852 $
 
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C     $Id: ccsd_t.F 23617 2013-02-22 19:31:06Z kowalski $
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      IMPLICIT NONE
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#include "global.fh"