3ddfa0f460
More of the same
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6116 c92efa57-630b-4861-b058-cf58834340f0
2009-11-08 11:49:26 +00:00
fcb09dd617
More initialization cleanup: clock and stack initialization moved into
...
environment_start; a few useless wrappers removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6115 c92efa57-630b-4861-b058-cf58834340f0
2009-11-08 10:11:24 +00:00
1f354e4b0e
Documentation on NEB updated with info provided by LP
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6114 c92efa57-630b-4861-b058-cf58834340f0
2009-11-07 09:53:03 +00:00
77dfec4840
A few updates: disk_io='none', extrapolation
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6113 c92efa57-630b-4861-b058-cf58834340f0
2009-11-06 20:43:16 +00:00
600e968aa9
Argh...
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6112 c92efa57-630b-4861-b058-cf58834340f0
2009-11-06 20:03:19 +00:00
805b860d62
Merge of initial printout between CP and PW: CPV/environment.f90 moved
...
to Modules/environment.f90 and generalized to PW and other codes.
PW/startup.f90 is kept as a wraper for now. The initial message in CP
looks now like the one in PW (please check if it satisfactory). The
compilation date has disappeared from info printed by CP: was it useful?
Makefiles and make.depends updated. ld1 does not depend any longer upon
files in PW/ . Miscellaneous cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6111 c92efa57-630b-4861-b058-cf58834340f0
2009-11-06 17:28:19 +00:00
351078c07c
A Make based test suite for TDDFPT
...
For full tests run make in examples directory
For a fast test run make -s small_test
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6110 c92efa57-630b-4861-b058-cf58834340f0
2009-11-06 16:44:29 +00:00
e54fa02d93
- bug fix, array deallocated in the wrong place
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6109 c92efa57-630b-4861-b058-cf58834340f0
2009-11-06 07:34:36 +00:00
b4f67f3094
New Makefile based system for tests
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6108 c92efa57-630b-4861-b058-cf58834340f0
2009-11-05 10:19:14 +00:00
4fa47bd3cf
1) TDDFPT was not in the "clean" directories list
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6107 c92efa57-630b-4861-b058-cf58834340f0
2009-11-05 09:18:26 +00:00
4580d41ff8
1) I have translated the "non autoconf" solution of mine to configure.ac. Again I have tested these in the
...
machines I have, but more tests are required.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6106 c92efa57-630b-4861-b058-cf58834340f0
2009-11-04 16:32:44 +00:00
f149ff1bcc
- bug fix, small memory leakage
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6105 c92efa57-630b-4861-b058-cf58834340f0
2009-11-04 16:24:47 +00:00
4666a4efea
Some minor changes to configure environment:
...
1)New wrapper for configure script now also outputs the help of install/configure when called with --help
2)A quick and dirty trick to make configure recognise MKL 10.x series in ia32 and x86_64 machines. Although
I have tested this on every machine I have my hands upon, would you be kind enough to check this more
throughly? Please note that some features of MKL 10 is not supported in MACOSX.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6104 c92efa57-630b-4861-b058-cf58834340f0
2009-11-04 14:58:01 +00:00
b6d58a2183
Some Examples added
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6103 c92efa57-630b-4861-b058-cf58834340f0
2009-11-04 10:49:22 +00:00
e12c2d4f7a
forgot to erase a debug write(0,*) in setup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6102 c92efa57-630b-4861-b058-cf58834340f0
2009-11-03 18:02:07 +00:00
1db289b384
call to exx_div_check added to setup.f90. This call was missing
...
after modif for gww compatibility. notification done by Hannu Komsa.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6101 c92efa57-630b-4861-b058-cf58834340f0
2009-11-03 17:57:31 +00:00
7a6915897c
Very small cleanup.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6100 c92efa57-630b-4861-b058-cf58834340f0
2009-11-02 13:15:45 +00:00
c23c20951a
Update of make.depend.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6099 c92efa57-630b-4861-b058-cf58834340f0
2009-11-02 10:21:13 +00:00
21488c1aa2
Further (and probably final) cleanup of the phonon main driver.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6098 c92efa57-630b-4861-b058-cf58834340f0
2009-11-01 11:46:13 +00:00
d2522b7484
added iotk modif to main Makefile
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6095 c92efa57-630b-4861-b058-cf58834340f0
2009-10-30 11:52:24 +00:00
68da53d424
add iotk tar file
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6094 c92efa57-630b-4861-b058-cf58834340f0
2009-10-30 11:50:39 +00:00
531b455a9a
add to dir extlibs/install configuration file for iotk lib
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6093 c92efa57-630b-4861-b058-cf58834340f0
2009-10-30 11:49:41 +00:00
f5b179c929
added iotk commands
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6092 c92efa57-630b-4861-b058-cf58834340f0
2009-10-30 11:48:21 +00:00
49c0ee5280
small modif to clean and veryclean now sentences shorter
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6091 c92efa57-630b-4861-b058-cf58834340f0
2009-10-30 11:32:37 +00:00
e5f685743a
Added iostat check for REWIND of stdin, if it works good, if it doesn't it
...
at least tells the user what's caused the error.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6090 c92efa57-630b-4861-b058-cf58834340f0
2009-10-29 16:14:07 +00:00
b2b99dff4d
Further cleanup of the main phonon driver.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6089 c92efa57-630b-4861-b058-cf58834340f0
2009-10-28 17:01:25 +00:00
557a6de098
Further cleanup of the phonon main driver.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6088 c92efa57-630b-4861-b058-cf58834340f0
2009-10-28 14:44:16 +00:00
2774a41ef1
Further cleanup of the main phonon driver.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6087 c92efa57-630b-4861-b058-cf58834340f0
2009-10-27 16:43:52 +00:00
53f9ff844d
Started some cleanup of the main phonon driver.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6086 c92efa57-630b-4861-b058-cf58834340f0
2009-10-27 15:41:16 +00:00
4d1a9eb353
More bec_type use.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6085 c92efa57-630b-4861-b058-cf58834340f0
2009-10-27 13:13:15 +00:00
fb224723cb
The mixing of dbecsum in the PAW case introduced also for the electric field perturbation.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6084 c92efa57-630b-4861-b058-cf58834340f0
2009-10-26 05:44:09 +00:00
f67dfe51bf
A mismatch problem between lowercase and imatch.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6083 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 14:02:27 +00:00
d76315048b
Small change of ph.x output.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6082 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 13:25:11 +00:00
d0c3687099
Further use of nspin_mag in array dimensions.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6081 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 13:22:05 +00:00
558ceb2e9d
x-value of first k point in the plot set to 0.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6080 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 12:11:37 +00:00
39cb43eac6
Save memory in the nonmagnetic spin-orbit case. Some variables are
...
allocated nspin_mag.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6079 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 11:11:36 +00:00
558efe27a0
small update for doc (P.Giannozzi)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6078 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 10:22:28 +00:00
293ae16929
Functions for changing case were already present in flib/capital.f90,
...
removed.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6077 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 08:55:25 +00:00
357e5dbf36
String comparison changed from case-sensitive to case-insensitive (which
...
is appropriate, provided the case-insensitiveness of fortran namelists)
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6076 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 07:19:09 +00:00
c009f1bfbc
Added subroutines to convert from lower to upper case and back, add a function
...
to do case-insensitive string comparison.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6075 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 07:17:15 +00:00
b3ce7912f4
If the title line is not specified, in a ph.x input, input is rewinded and
...
a default value is used instead.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6074 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 06:43:15 +00:00
3fedf31c6e
Yestarday's changes suggested by Guido R. wasn't properly implemented (again)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6073 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 05:09:21 +00:00
147277c5f8
Small cleanup.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6072 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 04:58:50 +00:00
a5206236d7
Oops...
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6071 c92efa57-630b-4861-b058-cf58834340f0
2009-10-22 13:41:41 +00:00
5234d91080
Minor fix suggested by Guido
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6070 c92efa57-630b-4861-b058-cf58834340f0
2009-10-22 13:40:38 +00:00
388569e841
Symmetry added to tddfpt_pp
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6069 c92efa57-630b-4861-b058-cf58834340f0
2009-10-22 11:32:17 +00:00
9f777859d6
Yesterday commit was not compatible with GWW. Sorry.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6068 c92efa57-630b-4861-b058-cf58834340f0
2009-10-22 08:27:53 +00:00
111d1f4be1
Small cleanup.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6067 c92efa57-630b-4861-b058-cf58834340f0
2009-10-21 13:36:55 +00:00
cfb435faba
Harmless bug fix: Wrong dimension.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6066 c92efa57-630b-4861-b058-cf58834340f0
2009-10-21 12:22:28 +00:00
300c0d8ede
Makefile of extlibs modified, cp Makefile_lapack lapack-3.2/SRC
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6065 c92efa57-630b-4861-b058-cf58834340f0
2009-10-21 07:22:44 +00:00
giannozz