← Back to branch summary

~ubuntu-branches/ubuntu/utopic/nwchem/utopic

« back to all changes in this revision

Viewing changes to src/tools/ga-5-2/pario/sf/sf_fortran.c

  • 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/tools/ga-5-2/pario/sf/sf_fortran.c
 
1
#if HAVE_CONFIG_H
 
2
#   include "config.h"
 
3
#endif
 
4
 
 
5
#if HAVE_STRING_H
 
6
#   include <string.h>
 
7
#endif
 
8
 
 
9
#include "sf.h"
 
10
#include "sff2c.h"
 
11
#include "farg.h"
 
12
 
 
13
#define MAX_NAME 256
 
14
static char cname[MAX_NAME+1];
 
15
 
 
16
Integer FATR sf_create_(
 
17
#ifdef F2C_HIDDEN_STRING_LENGTH_AFTER_ARGS
 
18
        char *fname,
 
19
        SFsize_t *size_hard_limit,
 
20
        SFsize_t *size_soft_limit,
 
21
        SFsize_t *req_size,
 
22
        Integer *handle,
 
23
        int len
 
24
#else
 
25
        char *fname,
 
26
        int len,
 
27
        SFsize_t *size_hard_limit,
 
28
        SFsize_t *size_soft_limit,
 
29
        SFsize_t *req_size,
 
30
        Integer *handle
 
31
#endif
 
32
        )
 
33
{
 
34
    ga_f2cstring(fname, len, cname, MAX_NAME);
 
35
    return sfi_create(cname, size_hard_limit, size_soft_limit, req_size, handle);
 
36
}
 
37
 
 
38
 
 
39
Integer FATR sf_create_suffix_(
 
40
#ifdef F2C_HIDDEN_STRING_LENGTH_AFTER_ARGS
 
41
        char *fname,
 
42
        SFsize_t *size_hard_limit,
 
43
        SFsize_t *size_soft_limit,
 
44
        SFsize_t *req_size,
 
45
        Integer *handle,
 
46
        Integer *suffix,
 
47
        int len
 
48
#else
 
49
        char *fname,
 
50
        int len,
 
51
        SFsize_t *size_hard_limit,
 
52
        SFsize_t *size_soft_limit,
 
53
        SFsize_t *req_size,
 
54
        Integer *handle,
 
55
        Integer *suffix
 
56
#endif
 
57
        )
 
58
{
 
59
    ga_f2cstring(fname, len, cname, MAX_NAME);
 
60
    return sfi_create_suffix(cname, size_hard_limit, size_soft_limit,
 
61
            req_size, handle, suffix);
 
62
}
 
63
 
 
64
/*****************************************************************************/
 
65
 
 
66
void FATR sf_errmsg_(Integer *code, char *msg, int msglen)
 
67
{
 
68
    char buf[80];
 
69
 
 
70
    sfi_errmsg((int) *code, buf);
 
71
 
 
72
    (void) ga_c2fstring(buf, msg, msglen);
 
73
}