Matthias Krack
9a894e2d03
- Parallelization of the QS SCF using ScaLAPACK/PBLAS/BLACS (-> blacs.F)
...
- CRAY and Linux architecture files updated
- Some subroutine names changed to lower case (third try)
svn-origin-rev: 37
2001-07-02 14:33:48 +00:00
Jürg Hutter
9bb06770e5
Removed some TABs
...
svn-origin-rev: 36
2001-07-02 09:08:11 +00:00
Gloria Tabacchi
6e90d5044f
added some integer pointer for the mapping to
...
the basis sets
svn-origin-rev: 35
2001-07-01 17:46:03 +00:00
Gloria Tabacchi
e266161639
removed the integer pointer node in part
...
svn-origin-rev: 34
2001-07-01 17:45:21 +00:00
Gloria Tabacchi
a3094f855c
*** empty log message ***
...
svn-origin-rev: 33
2001-07-01 17:44:50 +00:00
Gloria Tabacchi
8b3557af19
fixed a bug
...
modified the loop structure
svn-origin-rev: 32
2001-07-01 17:44:28 +00:00
Gloria Tabacchi
72eedea2c3
added empparm in interactions
...
svn-origin-rev: 31
2001-07-01 17:42:37 +00:00
Gloria Tabacchi
d2f3429faf
small chenges for addition of empirical parameters
...
svn-origin-rev: 30
2001-07-01 17:42:00 +00:00
Gloria Tabacchi
3828292d60
added changes for the reading of the emoirical parameters
...
in polarization code
svn-origin-rev: 29
2001-07-01 17:41:20 +00:00
Gloria Tabacchi
eefe706cb0
added subroutine init_cphi
...
svn-origin-rev: 28
2001-07-01 17:40:32 +00:00
Gloria Tabacchi
e5beee892c
removed a bug in subroitune get_kind_and_part_index
...
svn-origin-rev: 27
2001-07-01 17:39:49 +00:00
Gloria Tabacchi
15ce2e0583
*** empty log message ***
...
svn-origin-rev: 26
2001-07-01 17:37:51 +00:00
Chris Mundy
f6ae3f11ce
NPT_I bug fix
...
svn-origin-rev: 25
2001-06-30 18:50:09 +00:00
Chris Mundy
8172c84cda
NPT_I bug fix. vol factors removed from
...
stress calculation in pw_poisson_solver.
The volume factors were present in
pw_integral_**.
svn-origin-rev: 24
2001-06-30 18:47:17 +00:00
Jürg Hutter
b2d8ae4d46
Cleaning up after last major update
...
svn-origin-rev: 23
2001-06-30 15:54:13 +00:00
Chris Mundy
8f0b7793e2
Proper arch file for DEC_OS
...
svn-origin-rev: 22
2001-06-29 07:01:41 +00:00
Chris Mundy
c618c514b7
Proper arch file for DEC
...
svn-origin-rev: 21
2001-06-29 07:01:01 +00:00
Chris Mundy
a3be4071bf
Now contains proper logic for DEC_OS
...
svn-origin-rev: 20
2001-06-29 06:59:31 +00:00
Chris Mundy
638dbd3c61
New version:
...
Contains
1) fit modules
2) polarization modules
Includes many bug fixes to SPME. There still seems to be a problem
with pw_integral_ab in regards to SPME/PME. This version will
work for SPME not for PME. Needs to be examined.
svn-origin-rev: 19
2001-06-29 06:58:13 +00:00
Chris Mundy
4ba9c53263
Makefile for DEC_OS
...
svn-origin-rev: 18
2001-06-29 06:49:44 +00:00
Jürg Hutter
c1337ef779
some small changes
...
svn-origin-rev: 17
2001-06-27 10:03:22 +00:00
Jürg Hutter
a4df9f5ad8
update to version /06/25/2001
...
svn-origin-rev: 16
2001-06-26 18:44:55 +00:00
Jürg Hutter
3d17135eb4
update to version /03/20/2001
...
svn-origin-rev: 14
2001-06-26 18:34:19 +00:00
Jürg Hutter
02732f75c2
update to version 02/01/2001
...
svn-origin-rev: 13
2001-06-26 18:15:45 +00:00
Jürg Hutter
e7b68385e6
update to version 01/01/2001
...
svn-origin-rev: 11
2001-06-26 18:06:45 +00:00
Jürg Hutter
e221094355
update to version 01/12/2000
...
svn-origin-rev: 9
2001-06-26 17:51:54 +00:00
Jürg Hutter
9a71617f7f
update to version 11/1/2000
...
svn-origin-rev: 7
2001-06-26 17:41:16 +00:00
Jürg Hutter
8f0c0cc189
Initial revision
...
svn-origin-rev: 4
2001-06-26 16:46:41 +00:00
