8070675992
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4440 c92efa57-630b-4861-b058-cf58834340f0
2007-11-16 17:54:38 +00:00
be4afd197a
startingwfc='atomic-safe' was ignored (the variable was 6 characters!)
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Now it works (i.e. it does something, as opposed to doing nothing)
with a more descriptive and less promising name: startingwfc='atomic+random'
Some cleanup of Berry phase and electric fields stuff - shouldn't change
anything. More descriptive message about surviving static dimensions.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4439 c92efa57-630b-4861-b058-cf58834340f0
2007-11-16 17:35:48 +00:00
da85b4d2b2
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4438 c92efa57-630b-4861-b058-cf58834340f0
2007-11-16 10:51:59 +00:00
95d12a59bc
Temporary hack until GIPAW becomes more ``dynamic''. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4437 c92efa57-630b-4861-b058-cf58834340f0
2007-11-16 10:50:27 +00:00
aa5cdab4c7
To do ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4436 c92efa57-630b-4861-b058-cf58834340f0
2007-11-14 11:39:37 +00:00
5cf5761c7e
Bug fix: upf(nt)%rho_atc is used by all processors in force_cc and cannot
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be deallocated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4435 c92efa57-630b-4861-b058-cf58834340f0
2007-11-14 10:06:52 +00:00
e97a34174c
The pseudization of the Q functions exported also to the US-PP.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4434 c92efa57-630b-4861-b058-cf58834340f0
2007-11-13 17:42:29 +00:00
9e0677be7e
call of v_of_rho has been simplified using scf_type
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4433 c92efa57-630b-4861-b058-cf58834340f0
2007-11-13 16:47:23 +00:00
18376047b4
call to v_of_rho has been simplified using scf_type.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4432 c92efa57-630b-4861-b058-cf58834340f0
2007-11-13 16:46:11 +00:00
4e96b9de36
All pseudopotential data required for PAW is now dynamically allocated inside the upf structure. Parameters ndmx and nbrx are no more ne
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cessary for PAW, the latter has been moved to GIPAW/gipaw_module.f90, as it is only used there.
Added a little trick to free some memory after the initialization is completed (only for parallel .and. PAW, but similar method could be
used for US too; is it worth the hassle?)
Minor changes in paw_symmetrize (added parallel) and paw_newd.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4431 c92efa57-630b-4861-b058-cf58834340f0
2007-11-13 15:15:28 +00:00
4cac89b444
- fixed the bug related to msglen in mp_get and mp_put
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4430 c92efa57-630b-4861-b058-cf58834340f0
2007-11-13 11:43:06 +00:00
c67ed4338e
removed function still present in USE statement
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4429 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 17:35:10 +00:00
f831978453
restored previous version
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4428 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 17:32:18 +00:00
cf203a3a31
Step many of many: removed a log time unused array, there are still a few static arrays but they are much less memory greedy then the on
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es I have removed today.
read_paw has been cleaned up a lot. The various option to cut-off atomic functions has been removed as current one works well enough.
make.depend updated again for some reason.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4427 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 17:31:27 +00:00
ba104ee27e
Step 2 of many: rho core and local potential moved to upf.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4426 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 17:19:46 +00:00
00dd7f93ea
Update of pseudo-test example.
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Small changes to all-electron inputs (use the default mesh).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4425 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 16:24:57 +00:00
513379419b
Step 1 of many: paw augmentation functions moved to upf structure
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(I apologise for the many check-ins I'll do, but I have to keep track of changes.)
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4424 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 16:20:55 +00:00
3ee15febfe
Small error slipped in previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4423 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 15:33:12 +00:00
dce5f820da
Paw code moved around and unused functions removed; old grid_paw code removed.
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This is the first step of code cleanup. Actually nothing should change.
rad_paw_routines -> paw_onecenter (2 functions went to paw_init)
grid_paw_variables -> paw_variables (with some additions from rad_paw_routines)
grid_paw_routines -> paw_init (merged with 2 init functions from rad_paw)
Probably there are a few random fixes around.
Next step: remove ndmx and ntpx.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4422 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 14:49:09 +00:00
d849854c47
Update of pseudopotential generation examples.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4421 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 14:38:03 +00:00
68a09ca47f
Update of atomic all-electron examples.
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The changes are due to a more accurate value for the speed of light,
and different boundary conditions in the relativistic case.
Previous results can be obtained by setting cau_fact=137.04 and
xmin=-12.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4420 c92efa57-630b-4861-b058-cf58834340f0
2007-11-12 14:18:31 +00:00
a6b0fea63d
more changes in scf_mod. mix_rho is getting simpler and more transparent,
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scf_mod contains more stuff, but it should be rather simple.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4419 c92efa57-630b-4861-b058-cf58834340f0
2007-11-10 15:07:51 +00:00
e66725e4a2
tvanp --> upf%tvanp.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4418 c92efa57-630b-4861-b058-cf58834340f0
2007-11-10 09:16:00 +00:00
9961947a35
Removed call to get_enciroment_variables (which is not implemented in all compilers/libraries)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4417 c92efa57-630b-4861-b058-cf58834340f0
2007-11-09 17:30:13 +00:00
6b34641498
g95 doesn't like 1) that a function inside a module is defined as 'real'
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when called by another function inside the module; 2) operations (AXPY)
between unallocated objects
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4416 c92efa57-630b-4861-b058-cf58834340f0
2007-11-09 16:26:21 +00:00
12db4e4b46
A bit of cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4415 c92efa57-630b-4861-b058-cf58834340f0
2007-11-09 13:00:29 +00:00
a675f2d7ca
scf_mod again
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4414 c92efa57-630b-4861-b058-cf58834340f0
2007-11-09 12:54:39 +00:00
9cf058b67c
Commented out very verbose debug code.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4413 c92efa57-630b-4861-b058-cf58834340f0
2007-11-09 12:46:18 +00:00
e8706afc54
Added routine to symmetrize becsum when PAW calculation is being performed. It still needs some test. As a collateral effect d1,d2 and d3 variables in modules symme (pwcom.f90) are now marked as TARGET. File make.depend updated accordingly.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4412 c92efa57-630b-4861-b058-cf58834340f0
2007-11-09 12:45:43 +00:00
5cbca86295
Bug fix: a check on an unitialized variable caused random crashes in the
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parallel case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4411 c92efa57-630b-4861-b058-cf58834340f0
2007-11-09 11:13:23 +00:00
d04d05c842
more extensive chages to scf_mod and mix_rho + make.depend
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4410 c92efa57-630b-4861-b058-cf58834340f0
2007-11-08 17:29:25 +00:00
716f24afd5
Trivial changes to allow plotting spearately spin-up and spin-down ILDOS
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4409 c92efa57-630b-4861-b058-cf58834340f0
2007-11-08 11:03:29 +00:00
c57395f0af
Small change in the initial comment.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4408 c92efa57-630b-4861-b058-cf58834340f0
2007-11-08 09:56:28 +00:00
623389d287
Coulombian (1/r) potential was missing the Zv factor
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4407 c92efa57-630b-4861-b058-cf58834340f0
2007-11-08 09:29:02 +00:00
6bea3114fa
Not compiling
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4406 c92efa57-630b-4861-b058-cf58834340f0
2007-11-06 16:33:30 +00:00
c9cf24587e
Version number updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4405 c92efa57-630b-4861-b058-cf58834340f0
2007-11-06 15:28:29 +00:00
6992817ba4
Added 'atomic-safe' starting wavefunction. Not sure it works, though.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4404 c92efa57-630b-4861-b058-cf58834340f0
2007-11-06 15:26:13 +00:00
c61b12e331
paw.f90, init_paw_1.f90 and init_paw_2.f90 in PW/, moved to GIPAW/
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and renamed (paw -> gipaw). This is to avoid misunderstandings with
the upcoming PAW implementation. (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4403 c92efa57-630b-4861-b058-cf58834340f0
2007-11-06 15:15:49 +00:00
853687a800
atomic_wfc_nc_projamade similar to atommic_wfc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4402 c92efa57-630b-4861-b058-cf58834340f0
2007-11-06 14:43:18 +00:00
2ccd15979f
The metaGGA tests converges much quicker now, not sure why ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4401 c92efa57-630b-4861-b058-cf58834340f0
2007-11-06 14:22:23 +00:00
2130e0ae14
d1, d2 and d3 matrices (used to symmetrize lda+u ns) moved from module ldau to module symme, thay will be used for PAw too. A few small
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fixes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4400 c92efa57-630b-4861-b058-cf58834340f0
2007-11-06 12:54:17 +00:00
1b07c49f99
Minor changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4399 c92efa57-630b-4861-b058-cf58834340f0
2007-11-06 10:49:07 +00:00
79f0fd08c0
more scf_mod changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4398 c92efa57-630b-4861-b058-cf58834340f0
2007-11-06 10:26:07 +00:00
8c462e6c22
PAW energy can get very high for heavy atoms, it's better to use two more spaces to print it.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4397 c92efa57-630b-4861-b058-cf58834340f0
2007-11-05 18:05:47 +00:00
0cd0c1b939
Makefile update and small correction to previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4396 c92efa57-630b-4861-b058-cf58834340f0
2007-11-05 17:38:31 +00:00
87f686feb8
Introduced a check to stop all post-processing codes when okpaw is true.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4395 c92efa57-630b-4861-b058-cf58834340f0
2007-11-05 17:11:28 +00:00
d3a643f591
Bug fix: a wrong allocation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4394 c92efa57-630b-4861-b058-cf58834340f0
2007-11-05 17:01:47 +00:00
891215524d
Added a tool for merging "prefix.path" files. (GF)
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USAGE: path_merge.bash file0.path n0 m0 file1.path n1 m1
merges the two path files file0.path and file1.path by taking the
images n0 to m0 from file0.path and images n1 to m1 from file file1.path.
Merged file is written to standard output.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4393 c92efa57-630b-4861-b058-cf58834340f0
2007-11-05 16:58:52 +00:00
c5f14b460d
Calculation of atomic wavefunctions merged into a single routine
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Preliminary operations aimed at introducing yet another choice of
initial wavefunctions
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4392 c92efa57-630b-4861-b058-cf58834340f0
2007-11-05 13:39:28 +00:00
7fce65f9ac
Bug fix: when the number of processors was larger than the number of atoms
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the program was not working in parallel in the paw case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4391 c92efa57-630b-4861-b058-cf58834340f0
2007-11-05 10:12:00 +00:00
giannozz