d11e803883
PP cleanup and merge: rucore => vloc_at
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@822 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 15:02:25 +00:00
bb7067b3bb
fix: DIRECT_IO_FACTOR properly set for linux / intel compiler
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@821 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 10:53:11 +00:00
b5c4f59ff0
added missing PP programs to "make links" [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@820 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 09:44:11 +00:00
d1f1b1b65c
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@819 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 07:25:41 +00:00
6c76b02482
Pseudopotential cleanup: vnl => vloc_at
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@818 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 07:25:01 +00:00
717f22497f
Fixed the problem in find_alpha_and_beta().
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Cleanup (in these two routines) of the references to the "fake part" of module basis:
"use basis" replaced by "use ions_base" for nat and similar variables.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@817 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 15:30:14 +00:00
c90e9062bd
more 0:ndm => 1:ndm
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0
2004-04-24 11:58:24 +00:00
d198ebad0c
ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@815 c92efa57-630b-4861-b058-cf58834340f0
2004-04-23 17:10:44 +00:00
f7784bbfbf
added check for MKL 7.0 [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@814 c92efa57-630b-4861-b058-cf58834340f0
2004-04-23 15:54:00 +00:00
ef2937f3b0
Removed checks on sizes of types [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@813 c92efa57-630b-4861-b058-cf58834340f0
2004-04-22 16:04:35 +00:00
aaec53ef14
sorry...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@812 c92efa57-630b-4861-b058-cf58834340f0
2004-04-22 14:41:54 +00:00
118fd9975c
funct.f90 and which_dft moved to Modules/functionals.f90
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@811 c92efa57-630b-4861-b058-cf58834340f0
2004-04-22 14:28:37 +00:00
4737b1109b
Fixed the bug spotted by Taner Yildirim (PW_FORUM).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@810 c92efa57-630b-4861-b058-cf58834340f0
2004-04-22 11:25:14 +00:00
18658b544f
Cleanup: zv moved to module "basis"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@809 c92efa57-630b-4861-b058-cf58834340f0
2004-04-21 17:14:38 +00:00
70e40efc0c
L=3 sort of implemented (untested). ng0 => gstart
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@808 c92efa57-630b-4861-b058-cf58834340f0
2004-04-21 17:11:56 +00:00
39930b528b
More cleanup. l=3 might work
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@807 c92efa57-630b-4861-b058-cf58834340f0
2004-04-21 14:51:19 +00:00
9e9dc7aa85
cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@806 c92efa57-630b-4861-b058-cf58834340f0
2004-04-21 12:54:06 +00:00
ddf1db2df5
Derivatives of ylm merged, variable cell works again (maybe).
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Indices of gx and gxb reversed, cleanup (PG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@805 c92efa57-630b-4861-b058-cf58834340f0
2004-04-21 10:33:55 +00:00
0c2d41eeec
dylmr2.f90 moved to flib/
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@804 c92efa57-630b-4861-b058-cf58834340f0
2004-04-20 14:45:00 +00:00
5b72fb1897
More USPP harmonization: aainit, spherical harmonics merged -
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derivatives of ylm NOT YET, variable cell NOT WORKING
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@803 c92efa57-630b-4861-b058-cf58834340f0
2004-04-19 20:35:42 +00:00
26857572b4
Bug fix: non-collinear code was not working with insulators and nbnd > nelec/2.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@802 c92efa57-630b-4861-b058-cf58834340f0
2004-04-19 08:13:28 +00:00
9917e27772
- SIC again
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- bug fix, allocation in CP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@801 c92efa57-630b-4861-b058-cf58834340f0
2004-04-19 07:29:16 +00:00
40f18f8179
Fixed multiple writes to file in parallel execution when calculating
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electron-phonon coefficients
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@800 c92efa57-630b-4861-b058-cf58834340f0
2004-04-15 15:11:03 +00:00
b34b27fe18
Cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@799 c92efa57-630b-4861-b058-cf58834340f0
2004-04-14 15:20:32 +00:00
8d870d4cea
The exit_file is no longer a parameter (set in io_files.f90 to "EXIT"), but an internal variable
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set in input.f90 to "prefix.EXIT".
This is necessary to allow the user to stop the "correct" job when several jobs are
running on the same working directory.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@798 c92efa57-630b-4861-b058-cf58834340f0
2004-04-14 13:48:54 +00:00
2b03df8527
move read_recon subroutine inside paw module for future use in nmr calculation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@797 c92efa57-630b-4861-b058-cf58834340f0
2004-04-14 11:59:52 +00:00
4cdbecef83
On parallel LINUX machines the error message is written opening the unit
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"0" on the /dev/stderr device (as is automatically done on AIX).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@796 c92efa57-630b-4861-b058-cf58834340f0
2004-04-14 08:55:15 +00:00
9623cdf692
Fixed a couple of bugs in the lbfgs algorithm.
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As written now the fix can not be back-ported to the stable release (which has the same problem).
Minor cleanup of the entire module.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@795 c92efa57-630b-4861-b058-cf58834340f0
2004-04-14 08:21:40 +00:00
8f259a07ce
- Changes in FPMD required by SIC implementation
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- simplified ionic positions management in FPMD ( many staff moved to
Modules/ions_base.f90
- sort_gvec.f90 ( a part of ggen common to FPMD and CP )
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@794 c92efa57-630b-4861-b058-cf58834340f0
2004-04-13 22:30:02 +00:00
e277741dc8
First steps in USPP merge between CP and PW:
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PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new)
CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
rndm and ylmr2 moved to flib/ in rranf.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 c92efa57-630b-4861-b058-cf58834340f0
2004-04-13 21:49:51 +00:00
079d0e4c60
wfc_label were initialize inside type definition which is not standard f90
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add a paw_wfc_init subroutine to do the job
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@792 c92efa57-630b-4861-b058-cf58834340f0
2004-04-08 15:00:29 +00:00
ce5b96fe77
Added support for HP Itanium machines
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@791 c92efa57-630b-4861-b058-cf58834340f0
2004-04-07 16:00:23 +00:00
d30ddda24a
relativistic exchange introduced in case of pseudo generated with
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Rel. Exch. interaction.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@790 c92efa57-630b-4861-b058-cf58834340f0
2004-04-07 15:42:26 +00:00
94f947f227
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@789 c92efa57-630b-4861-b058-cf58834340f0
2004-04-06 14:40:05 +00:00
5baad5e402
preparing for CONSTRAINTS card (code is still commented)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@788 c92efa57-630b-4861-b058-cf58834340f0
2004-04-06 14:38:16 +00:00
0d3dc13e7b
improving the readfilter proc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@787 c92efa57-630b-4861-b058-cf58834340f0
2004-04-06 13:41:35 +00:00
81bce94034
adding the readfilter proc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@786 c92efa57-630b-4861-b058-cf58834340f0
2004-04-06 13:41:09 +00:00
7fc4b2d15c
adding the readfilter
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@785 c92efa57-630b-4861-b058-cf58834340f0
2004-04-06 13:38:31 +00:00
1d6f64ffc8
adding some readfilter utility functions for better support of the syntax-error handling mechanism for reading the input files
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+ ::pwscf::readFilter::findNamelists
+ ::pwscf::readFilter::findCards
+ ::pwscf::readFilter::findNamelistsAndCards
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@784 c92efa57-630b-4861-b058-cf58834340f0
2004-04-06 13:33:24 +00:00
635dd591fc
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@783 c92efa57-630b-4861-b058-cf58834340f0
2004-04-06 13:29:18 +00:00
504bb30937
+ added readFileError and readFileWrongFormat methods
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@782 c92efa57-630b-4861-b058-cf58834340f0
2004-04-06 13:23:22 +00:00
d49e255fa0
+ added readFileError and readFileWrongFormat method
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@781 c92efa57-630b-4861-b058-cf58834340f0
2004-04-06 13:22:43 +00:00
ba764fc68e
added support for WRONG_FORMAT for _openInput method
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@780 c92efa57-630b-4861-b058-cf58834340f0
2004-04-06 13:21:48 +00:00
289b7ea14a
+ adding warningDialog proc
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+ adding watchExec proc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@779 c92efa57-630b-4861-b058-cf58834340f0
2004-04-06 13:20:38 +00:00
821ecb57c8
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@778 c92efa57-630b-4861-b058-cf58834340f0
2004-04-05 15:54:45 +00:00
66f0be63cf
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@777 c92efa57-630b-4861-b058-cf58834340f0
2004-04-05 13:56:28 +00:00
a0902d1592
+ fixing typo minization -> minimization
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+ fixing help description of atomic_coordinates2
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@776 c92efa57-630b-4861-b058-cf58834340f0
2004-04-05 13:45:25 +00:00
4fa3894a5e
+ fixing typo kmin ->k_min
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+ fixing help description of atomic_coordinates2
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@775 c92efa57-630b-4861-b058-cf58834340f0
2004-04-05 13:45:01 +00:00
9f3831c6fc
makefile includes ../../Make.include
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@774 c92efa57-630b-4861-b058-cf58834340f0
2004-04-05 13:44:12 +00:00
520809cec2
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@773 c92efa57-630b-4861-b058-cf58834340f0
2004-04-05 13:43:05 +00:00
giannozz