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Viewing changes to src/ddscf/scf_input.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/ddscf/scf_input.F
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      subroutine scf_input(rtdb)
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C     $Id: scf_input.F 19921 2011-02-05 22:33:24Z niri $
 
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C     $Id: scf_input.F 21604 2011-12-10 00:29:05Z niri $
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      implicit none
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#include "errquit.fh"
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#include "inp.fh"
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      integer maxiter, poff, nopen, task_chunks, task_bf, maxsub
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      integer memsize, filesize
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      integer nriscf, ri_store
 
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      logical frozemb
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c     
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c     Any SCF input results in it being marked non-converged
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c     
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c     
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      multiplicity = ' '         ! If changed it needs storing at end
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      nopen = -1                ! If changed it needs storing at end
 
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      frozemb = .false.
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c
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c     While loop
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c     
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      else if (inp_compare(.false.,'octet', test)) then
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         nopen = 7
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         multiplicity = test
 
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c
 
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      else if (inp_compare(.false.,'frozemb', test)) then
 
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        frozemb = .true.
 
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        if (.not. rtdb_put(rtdb,'scf:frozemb', MT_LOG, 1, frozemb))
 
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     $     call errquit('scf_input: failed to store frozemb',0,
 
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     &     RTDB_ERR)
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c     
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      else if (inp_compare(.false.,'chunk', test)) then
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c