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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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src/tools/ga-5-2/global/src/global.fh.in
 
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#include "gacommon.h"
 
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      integer ga_max_dim
 
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      parameter (ga_max_dim = GA_MAX_DIM)
 
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!
 
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      integer ga_nnodes, ga_nodeid, ga_read_inc
 
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      integer nga_nnodes, nga_nodeid, nga_read_inc
 
7
      integer ga_pgroup_nnodes, ga_pgroup_nodeid
 
8
      integer nga_pgroup_nnodes, nga_pgroup_nodeid
 
9
      integer ga_spd_invert, ga_solve, ga_llt_solve
 
10
      integer nga_spd_invert, nga_solve, nga_llt_solve
 
11
      integer ga_inquire_memory, ga_memory_avail
 
12
      integer nga_inquire_memory, nga_memory_avail
 
13
      logical ga_create, ga_destroy, ga_locate, ga_create_irreg
 
14
      logical nga_destroy
 
15
      logical ga_locate_region
 
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      logical ga_compare_distr, ga_duplicate, ga_uses_ma
 
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      logical nga_compare_distr, nga_duplicate, nga_uses_ma
 
18
      logical ga_memory_limited, nga_memory_limited
 
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      logical ga_create_mutexes
 
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      logical nga_create_mutexes
 
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      logical ga_destroy_mutexes
 
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      logical nga_destroy_mutexes
 
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      logical ga_valid_handle, nga_valid_handle
 
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      logical ga_verify_handle, nga_verify_handle
 
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      logical ga_update2_ghosts, nga_update2_ghosts
 
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      logical ga_update3_ghosts, nga_update3_ghosts
 
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      logical ga_update4_ghosts, nga_update4_ghosts
 
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      logical ga_update5_ghosts, nga_update5_ghosts
 
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      logical ga_update6_ghosts, nga_update6_ghosts
 
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      logical ga_update7_ghosts, nga_update7_ghosts
 
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      logical ga_set_update4_info, nga_set_update4_info
 
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      logical ga_set_update5_info, nga_set_update5_info
 
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      logical nga_update_ghost_dir
 
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      logical ga_has_ghosts, nga_has_ghosts
 
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      integer ga_create_handle
 
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      integer nga_create_handle
 
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      logical ga_allocate, nga_allocate
 
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      integer ga_pgroup_create, nga_pgroup_create
 
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      integer ga_pgroup_split, nga_pgroup_split
 
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      integer ga_pgroup_split_irreg, nga_pgroup_split_irreg
 
41
      double precision ga_ddot, ga_ddot_patch
 
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      double complex   ga_zdot, ga_zdot_patch
 
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      double complex   nga_zdot, nga_zdot_patch
 
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      complex   ga_cdot, ga_cdot_patch
 
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      complex   nga_cdot, nga_cdot_patch
 
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      double precision nga_ddot_patch, ga_wtime, nga_wtime
 
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      integer ga_idot, nga_idot
 
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      integer nga_idot_patch
 
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      double precision nga_ddot
 
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      integer ga_pgroup_get_default, ga_pgroup_get_mirror
 
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      integer nga_pgroup_get_default, nga_pgroup_get_mirror
 
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      integer ga_pgroup_get_world, nga_pgroup_get_world
 
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      integer ga_ndim, nga_ndim
 
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      real ga_sdot, nga_sdot, ga_sdot_patch, nga_sdot_patch
 
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      integer ga_is_mirrored, nga_is_mirrored
 
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      integer ga_nbtest, nga_nbtest
 
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!
 
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      integer ga_cluster_nprocs, ga_cluster_nodeid, ga_cluster_nnodes
 
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      integer nga_cluster_nprocs, nga_cluster_nodeid, nga_cluster_nnodes
 
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      integer ga_cluster_procid, ga_cluster_proc_nodeid
 
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      integer nga_cluster_procid, nga_cluster_proc_nodeid
 
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      integer nga_locate_num_blocks
 
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      integer ga_total_blocks, nga_total_blocks
 
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      logical ga_uses_proc_grid, nga_uses_proc_grid
 
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      logical nga_create, nga_locate, nga_create_irreg
 
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      logical nga_locate_region
 
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      logical nga_create_ghosts_irreg,nga_create_ghosts
 
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      logical nga_create_config, nga_create_irreg_config
 
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      logical nga_create_ghosts_irreg_config, nga_create_ghosts_config
 
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      logical ga_get_debug, nga_get_debug
 
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      integer ga_get_dimension, nga_get_dimension
 
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      integer ga_get_pgroup, nga_get_pgroup
 
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      integer ga_get_pgroup_size, nga_get_pgroup_size
 
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      logical ga_pgroup_destroy, nga_pgroup_destroy
 
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      integer ga_pgroup_absolute_id, nga_pgroup_absolute_id
 
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      integer nga_register_type, nga_deregister_type
 
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!
 
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      external ga_create, ga_destroy, ga_ddot, ga_locate
 
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      external nga_ddot
 
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      external nga_destroy
 
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      external ga_locate_region
 
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      external ga_nnodes, ga_nodeid, ga_read_inc, ga_create_irreg
 
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      external nga_nnodes, nga_nodeid, nga_read_inc
 
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      external ga_pgroup_nnodes, ga_pgroup_nodeid
 
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      external nga_pgroup_nnodes, nga_pgroup_nodeid
 
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      external ga_ddot_patch, ga_compare_distr, ga_duplicate
 
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      external nga_compare_distr, nga_duplicate
 
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      external ga_inquire_memory, ga_uses_ma, ga_memory_limited
 
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      external nga_inquire_memory, nga_uses_ma, nga_memory_limited
 
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      external ga_memory_avail
 
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      external nga_memory_avail
 
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      external ga_zdot, ga_zdot_patch
 
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      external ga_cdot, ga_cdot_patch
 
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      external ga_create_mutexes
 
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      external nga_create_mutexes
 
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      external ga_destroy_mutexes
 
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      external nga_destroy_mutexes
 
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      external ga_valid_handle, nga_valid_handle
 
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      external ga_verify_handle, nga_verify_handle
 
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      external ga_update2_ghosts, nga_update2_ghosts
 
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      external ga_update3_ghosts, nga_update3_ghosts
 
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      external ga_update4_ghosts, nga_update4_ghosts
 
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      external ga_update5_ghosts, nga_update5_ghosts
 
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      external ga_update6_ghosts, nga_update6_ghosts
 
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      external ga_update7_ghosts, nga_update7_ghosts
 
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      external ga_set_update4_info, nga_set_update4_info
 
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      external ga_set_update5_info, nga_set_update5_info
 
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      external nga_update_ghost_dir
 
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      external ga_create_handle
 
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      external nga_create_handle
 
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      external ga_allocate, nga_allocate
 
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      external ga_pgroup_create, nga_pgroup_create
 
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      external ga_pgroup_split, nga_pgroup_split
 
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      external ga_pgroup_split_irreg, nga_pgroup_split_irreg
 
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      external ga_has_ghosts, nga_has_ghosts
 
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      external ga_pgroup_get_default, ga_pgroup_get_mirror
 
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      external nga_pgroup_get_default, nga_pgroup_get_mirror
 
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      external ga_pgroup_get_world, nga_pgroup_get_world
 
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      external ga_ndim, nga_ndim
 
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      external ga_spd_invert, ga_solve, ga_llt_solve
 
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      external nga_spd_invert, nga_solve, nga_llt_solve
 
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      external nga_create, nga_locate, nga_create_irreg
 
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      external nga_locate_region
 
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      external nga_create_ghosts_irreg,nga_create_ghosts
 
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      external nga_create_config, nga_create_irreg_config
 
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      external nga_create_ghosts_irreg_config,nga_create_ghosts_config
 
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      external nga_ddot_patch, nga_zdot_patch, nga_cdot_patch
 
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      external nga_zdot
 
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      external nga_cdot
 
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      external nga_idot_patch, ga_idot, nga_idot
 
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      external ga_sdot, nga_sdot, ga_sdot_patch, nga_sdot_patch
 
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      external ga_cluster_nprocs, ga_cluster_nodeid, ga_cluster_nnodes
 
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      external nga_cluster_nprocs, nga_cluster_nodeid, nga_cluster_nnodes
 
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      external ga_cluster_procid, ga_cluster_proc_nodeid
 
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      external nga_cluster_procid, nga_cluster_proc_nodeid
 
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      external ga_is_mirrored, nga_is_mirrored
 
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      external nga_locate_num_blocks
 
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      external ga_total_blocks, nga_total_blocks
 
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      external ga_uses_proc_grid, nga_uses_proc_grid
 
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      external ga_get_debug, nga_get_debug
 
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      external ga_get_dimension, nga_get_dimension
 
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      external ga_get_pgroup, nga_get_pgroup
 
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      external ga_get_pgroup_size, nga_get_pgroup_size
 
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      external ga_pgroup_destroy, nga_pgroup_destroy
 
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      external ga_wtime, nga_wtime
 
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      external ga_nbtest, nga_nbtest
 
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      external ga_pgroup_absolute_id, nga_pgroup_absolute_id
 
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      external nga_register_type, nga_deregister_type
 
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      external nga_get_field, nga_nbget_field
 
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      external nga_put_field, nga_nbput_field
 
151
!
 
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#define GA_ACCESS_INDEX_TYPE @GA_ACCESS_INDEX_TYPE@