3548162eb8
workaround for ifort bug [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@996 c92efa57-630b-4861-b058-cf58834340f0
2004-06-24 10:33:29 +00:00
d2e97fbaa5
cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@995 c92efa57-630b-4861-b058-cf58834340f0
2004-06-24 10:30:00 +00:00
20b7d4642e
more energy components added for SIC
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@994 c92efa57-630b-4861-b058-cf58834340f0
2004-06-24 10:13:56 +00:00
b81c8db26a
cleanup [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@993 c92efa57-630b-4861-b058-cf58834340f0
2004-06-24 09:53:32 +00:00
633ab8e9ae
Calculation of Makov-Payne correction added to chdens
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@992 c92efa57-630b-4861-b058-cf58834340f0
2004-06-24 07:37:07 +00:00
b7875e856c
small bug fix [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@991 c92efa57-630b-4861-b058-cf58834340f0
2004-06-23 14:45:08 +00:00
1dc22f0062
BFGS: when convergence is achieved a file "old_prefix".hess_out, containing the approximate inverse
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hessian, is written in the outdir. If you want to use this file as a guess for a new calculation,
you have to change the name of this file to "new_prefix".hess_in. Such file is automatically searched
and read if present. Of course the new system must be similar to the old one (the only automatic check
is done on the rank of the hessian matrix).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@990 c92efa57-630b-4861-b058-cf58834340f0
2004-06-23 11:57:16 +00:00
3a7fa8bff6
fix for pgi compiler [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@989 c92efa57-630b-4861-b058-cf58834340f0
2004-06-22 14:17:09 +00:00
43b1b240b7
No need to have a spin index in dvan
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@988 c92efa57-630b-4861-b058-cf58834340f0
2004-06-22 08:03:59 +00:00
3c230032bd
Cleanup. In the dynamics() subroutine some minor modification of the output format.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@987 c92efa57-630b-4861-b058-cf58834340f0
2004-06-22 07:21:54 +00:00
93a1f09187
small changes in output format, to make it easier for check_example
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[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@986 c92efa57-630b-4861-b058-cf58834340f0
2004-06-21 15:39:23 +00:00
45760a7a5f
More T3E glitches: getarg must be preprocessed
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|| instead of | in clib/cp.h
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@985 c92efa57-630b-4861-b058-cf58834340f0
2004-06-21 14:13:24 +00:00
85ce938f79
added support for Opteron (contributed by Davide Ceresoli) [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@984 c92efa57-630b-4861-b058-cf58834340f0
2004-06-21 13:05:28 +00:00
2c5587deea
First clean-up of the parrallelism.
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Fixed a bug in the way temporary files were labelled in the parallel case (with nporc > 10 and npool > 1).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@983 c92efa57-630b-4861-b058-cf58834340f0
2004-06-21 10:12:52 +00:00
3741c3f5cd
Update of the output files. Added the possibility to write on file
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the beta functions (file_beta), the qvan functions (file_qvan),
the chi functions (file_chi). (ADC)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@982 c92efa57-630b-4861-b058-cf58834340f0
2004-06-21 07:34:34 +00:00
3044c07b12
Direct references to mpif.h replaced by USE parallel_include.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@981 c92efa57-630b-4861-b058-cf58834340f0
2004-06-17 09:29:03 +00:00
7975a99e7e
stm image for nspin=2: core charge was incorrectly added twice in this case
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(SF,SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@980 c92efa57-630b-4861-b058-cf58834340f0
2004-06-17 08:42:46 +00:00
12afd7a7d0
Small change in the output: also the forces on fixed atoms are printed (previously they were set to zero before the print-out).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@979 c92efa57-630b-4861-b058-cf58834340f0
2004-06-17 07:29:32 +00:00
a2ba2edffe
stm image should work also for magnetic systems (SdG)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@978 c92efa57-630b-4861-b058-cf58834340f0
2004-06-16 17:49:05 +00:00
92dc5f0173
removed "#ifdef __PARA" sections from chdens, could run only on one
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processor anyway [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@977 c92efa57-630b-4861-b058-cf58834340f0
2004-06-16 14:29:46 +00:00
6e3a564639
missing comma in format string, fixed [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@976 c92efa57-630b-4861-b058-cf58834340f0
2004-06-16 14:15:54 +00:00
11dbe5df65
NLCC in fhi2upf, T3E compilation problems
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@975 c92efa57-630b-4861-b058-cf58834340f0
2004-06-16 13:03:28 +00:00
752a939a7e
Fixed a bug (highlighted by Tone) in the way the path-length was computed.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@974 c92efa57-630b-4861-b058-cf58834340f0
2004-06-16 07:35:03 +00:00
90cff79e67
more cleanup of reference directories [Gerardo]
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please check if I've removed any files that I shouldn't have
(and if I've left any files that could be removed)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@973 c92efa57-630b-4861-b058-cf58834340f0
2004-06-15 09:56:59 +00:00
0c1a159923
cleanup: removed input files from reference directories [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@972 c92efa57-630b-4861-b058-cf58834340f0
2004-06-15 09:39:40 +00:00
518163fa0e
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@971 c92efa57-630b-4861-b058-cf58834340f0
2004-06-15 08:35:07 +00:00
15122d75aa
Added an example of calculation with a pseudopotential including
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spin-orbit effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@970 c92efa57-630b-4861-b058-cf58834340f0
2004-06-15 08:06:11 +00:00
14814e6394
cpmd2upf was yielding incorrect DFT if converting BLYP PPs
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@969 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 17:15:48 +00:00
0258d094fb
Small corrections.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@968 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 16:50:23 +00:00
14f4970a55
Added the pseudopotential of Carbon for example2.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@967 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 16:30:58 +00:00
87c39c304e
recovering from an electric field perturbation now possible.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@966 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 15:45:07 +00:00
326cb22241
io_base : added read and write of jchi and jjj (ADC)
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PP : added the possibility to plot the magnetization in the
noncolinear case (ADC)
PWNC : clean up. openfil, restart, punch, read_conf_from_file,
write_conf_to_file, restart_in_electrons, merged
with those in PW. (ADC)
io_base : noncolin, lspinorb saved in restart file.(ADC)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@965 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 15:22:24 +00:00
99a7a32324
more examples of big systems [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@964 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 15:05:55 +00:00
0b761b6123
Added a pseudopotential for the spin-orbit example.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@963 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 13:06:59 +00:00
5b2fd8fbe3
Bug fix: the modified newd was wrong in the spin-orbit case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@962 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 12:58:51 +00:00
6b140e7588
added missing declaration [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@961 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 11:01:59 +00:00
50d9edde8c
missing variable declerations added [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@960 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 10:07:09 +00:00
b8b2837944
Example 2 updated. Added two tests of PH with US-PPs. Carbon at Gamma point
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and Ni at X point.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@959 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 08:01:43 +00:00
463137ad88
Removed references (now everywhere) to module basis for those variables already in module ions_base.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@958 c92efa57-630b-4861-b058-cf58834340f0
2004-06-14 07:30:47 +00:00
cd8401630c
oops...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@957 c92efa57-630b-4861-b058-cf58834340f0
2004-06-13 14:11:23 +00:00
6fdd5d0252
minor changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@956 c92efa57-630b-4861-b058-cf58834340f0
2004-06-13 10:10:14 +00:00
23c9378b0d
Changes to newd.f90, please verify that spin-orbit still works
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@955 c92efa57-630b-4861-b058-cf58834340f0
2004-06-13 10:07:42 +00:00
ffcadc34c1
Modules becmod, rbecmod (one variable each) merged into a single module
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(with two variables...) - More USPP merge
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@954 c92efa57-630b-4861-b058-cf58834340f0
2004-06-12 20:37:01 +00:00
d1579c66ec
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@953 c92efa57-630b-4861-b058-cf58834340f0
2004-06-12 13:44:18 +00:00
fe91f1b981
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@952 c92efa57-630b-4861-b058-cf58834340f0
2004-06-11 18:34:11 +00:00
2058195fda
Cleanup of the molecular dynamics routines. Some debug messages removed. Some duplicated variables (fixatom and if_pos) removed from pwcom (already present in ions_base). A logical variable lfixatom added in control_flags. The output of a molecular dynamics run has been slightlychanged to be (hopefully) clearer.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@951 c92efa57-630b-4861-b058-cf58834340f0
2004-06-11 16:53:16 +00:00
0e02ba9e28
Fixed a couple of ambiguities:
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flib/rranf.f90: variable irand was not initialized.
PW/v_of_rho.f90: at line 146 CALL xc( arhox, ex, ec, vx, vc ) => CALL xc( arhox, ex, ec, vx(1), vc(1) )
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@950 c92efa57-630b-4861-b058-cf58834340f0
2004-06-11 07:48:24 +00:00
c821ed5236
Compilation fixes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@949 c92efa57-630b-4861-b058-cf58834340f0
2004-06-10 17:19:58 +00:00
e380409c6b
Several small bugs in restart, found by AdC and David Prendergast
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@948 c92efa57-630b-4861-b058-cf58834340f0
2004-06-10 16:45:00 +00:00
34f3a80c40
small fixes/cleanup [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@947 c92efa57-630b-4861-b058-cf58834340f0
2004-06-10 14:58:51 +00:00
ballabio