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  • 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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Lines of Context:
src/nwdft/rt_tddft/input/rt_tddft_input_print.F
 
1
C
 
2
C     rt_tddft_input_print.F
 
3
C     
 
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C     Parses input deck for rt-tddft print options.
 
5
C     
 
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C
 
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      subroutine rt_tddft_input_print (rtdb)
 
8
      implicit none
 
9
 
 
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#include "rt_tddft.fh"
 
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#include "errquit.fh"
 
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#include "inp.fh"
 
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#include "rtdb.fh"
 
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#include "mafdecls.fh"
 
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#include "stdio.fh"
 
16
 
 
17
      
 
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C     == Inputs ==
 
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      integer, intent(in) :: rtdb
 
20
 
 
21
 
 
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C     == Parameters ==
 
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      character(*), parameter :: pname = "rt_tddft_input_print: "
 
24
 
 
25
 
 
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C     == Variables ==
 
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      logical got_opt
 
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      character*255 curr_popt
 
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      logical print_dipole
 
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      logical print_quad
 
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      logical print_field
 
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      logical print_moocc
 
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      logical print_energy
 
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      logical print_cputime
 
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      logical print_charge
 
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      logical print_convergence
 
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      logical print_s2
 
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C     (zero print options if print directive found)
 
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      print_dipole = .false.
 
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      print_quad = .false.
 
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      print_field = .false. 
 
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      print_moocc = .false.
 
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      print_energy = .false. 
 
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      print_cputime = .false.
 
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      print_charge = .false.
 
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      print_convergence = .false.
 
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      print_s2 = .false.
 
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C     (scan over all words found after "print" directive)
 
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      got_opt = .true.
 
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      do while (got_opt)
 
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         got_opt = inp_a (curr_popt)
 
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         if ( trim(curr_popt) .eq. "") exit
 
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C     Now that have an option, toggle print flag if it matches.  If no
 
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C     match, print an error.
 
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         if (curr_popt .eq. "dipole") then 
 
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            print_dipole = .true.
 
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         elseif (curr_popt .eq. "quadrupole") then 
 
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            print_quad = .true.
 
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         elseif (curr_popt .eq. "field") then 
 
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            print_field = .true.
 
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         elseif (curr_popt .eq. "moocc") then 
 
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            print_moocc = .true.
 
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         elseif (curr_popt .eq. "energy") then 
 
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            print_energy = .true.
 
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         elseif (curr_popt .eq. "cputime") then 
 
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            print_cputime = .true.
 
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         elseif (curr_popt .eq. "charge") then 
 
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            print_charge = .true.
 
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         elseif (curr_popt .eq. "convergence") then 
 
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            print_convergence = .true.
 
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         elseif (curr_popt .eq. "s2") then 
 
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            print_s2 = .true.
 
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         elseif (curr_popt .eq. "*") then 
 
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            print_dipole = .true.
 
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            print_quad = .true.
 
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            print_field = .true. 
 
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            print_moocc = .true.
 
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            print_energy = .true. 
 
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            print_cputime = .true.
 
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            print_charge = .true.
 
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            print_convergence = .true.
 
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            print_s2 = .true.
 
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         else
 
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            call errquit (pname//
 
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     $           "unknown print option: "//trim(curr_popt)//
 
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     $           ".  Allowed options are: dipole, field, moocc,"//
 
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     $           " energy, cputime, charge, convergence, s2, *.",
 
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     $           0, 0)
 
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         endif
 
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      enddo
 
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C
 
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C     Save all params to rtdb, overwriting the defaults.
 
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C     
 
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      if (.not.rtdb_put(rtdb,'rt_tddft:print_dipole',
 
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     $     mt_log,1,print_dipole))
 
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     $     call errquit(pname//'Write failed to rtdb',0,RTDB_ERR)
 
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      if (.not.rtdb_put(rtdb,'rt_tddft:print_quad',
 
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     $     mt_log,1,print_quad))
 
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     $     call errquit(pname//'Write failed to rtdb',0,RTDB_ERR)
 
110
 
 
111
      if (.not.rtdb_put(rtdb,'rt_tddft:print_field',
 
112
     $     mt_log,1,print_field))
 
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     $     call errquit(pname//'Write failed to rtdb',0,RTDB_ERR)
 
114
 
 
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      if (.not.rtdb_put(rtdb,'rt_tddft:print_moocc',
 
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     $     mt_log,1,print_moocc))
 
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     $     call errquit(pname//'Write failed to rtdb',0,RTDB_ERR)
 
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      if (.not.rtdb_put(rtdb,'rt_tddft:print_energy',
 
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     $     mt_log,1,print_energy))
 
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     $     call errquit(pname//'Write failed to rtdb',0,RTDB_ERR)
 
122
 
 
123
      if (.not.rtdb_put(rtdb,'rt_tddft:print_cputime',
 
124
     $     mt_log,1,print_cputime))
 
125
     $     call errquit(pname//'Write failed to rtdb',0,RTDB_ERR)
 
126
 
 
127
      if (.not.rtdb_put(rtdb,'rt_tddft:print_charge',
 
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     $     mt_log,1,print_charge))
 
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     $     call errquit(pname//'Write failed to rtdb',0,RTDB_ERR)
 
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131
      if (.not.rtdb_put(rtdb,'rt_tddft:print_convergence',
 
132
     $     mt_log,1,print_convergence))
 
133
     $     call errquit(pname//'Write failed to rtdb',0,RTDB_ERR)
 
134
 
 
135
      if (.not.rtdb_put(rtdb,'rt_tddft:print_s2',
 
136
     $     mt_log,1,print_s2))
 
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     $     call errquit(pname//'Write failed to rtdb',0,RTDB_ERR)
 
138
      
 
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      end subroutine
 
140