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
c684e80af1
scf_mod update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4390 c92efa57-630b-4861-b058-cf58834340f0
2007-11-04 20:28:20 +00:00
349713ce63
Harris-Weinert-Foulkes energy was occasionally incorrectly calculated at the first interation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4389 c92efa57-630b-4861-b058-cf58834340f0
2007-11-04 07:58:43 +00:00
8370a4d99b
more smd removal
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4388 c92efa57-630b-4861-b058-cf58834340f0
2007-11-02 14:38:04 +00:00
66cae3b1cc
More smd removal
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4387 c92efa57-630b-4861-b058-cf58834340f0
2007-11-02 14:30:06 +00:00
4281a2b252
more changes in scf_mod
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4386 c92efa57-630b-4861-b058-cf58834340f0
2007-11-02 13:39:38 +00:00
bd21d1a21d
More tests
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4385 c92efa57-630b-4861-b058-cf58834340f0
2007-11-01 15:39:51 +00:00
a09a87f88d
tests updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4384 c92efa57-630b-4861-b058-cf58834340f0
2007-11-01 15:03:11 +00:00
c1d8cf40fc
Strings Method ('smd') removed from CP and from examples.
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I am not sure whether smd in PW is working or not
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4383 c92efa57-630b-4861-b058-cf58834340f0
2007-11-01 13:39:43 +00:00
fab8c49e9c
scf_mod again..
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4382 c92efa57-630b-4861-b058-cf58834340f0
2007-11-01 11:19:31 +00:00
93c72b5f3b
make.depend again and a corrected scf_mod.f90
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4381 c92efa57-630b-4861-b058-cf58834340f0
2007-10-31 23:02:23 +00:00
eae651d0e9
missing module...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4380 c92efa57-630b-4861-b058-cf58834340f0
2007-10-31 15:52:50 +00:00
d5387129e5
module scf has been separated from PW/pwcom.f90 (put in PW/scf_mod.f90) in
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order to reorganize the variables needed for mixing and scf cycle.
More changes will follow....
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4379 c92efa57-630b-4861-b058-cf58834340f0
2007-10-31 14:28:18 +00:00
33a9eac8b4
make.depend updates + a couple of small additions in PW/rad_paw_routines and atomic/c6_tfvw
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4378 c92efa57-630b-4861-b058-cf58834340f0
2007-10-31 10:31:55 +00:00
70b998cd43
More Berry cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4377 c92efa57-630b-4861-b058-cf58834340f0
2007-10-30 09:19:39 +00:00
8f4019172a
The Ylm used in Berry's phase calculation were inconsistent with the
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Clebsh-Gordan coefficients, calculated for a different set of Ylm.
Moreover the call to the routine calculating Ylm was incorrect.
The error was small (it affected only the US part with l>0) but not
negligible. I don't know if it is fixed now, but it wasn't correct
before for sure. Berry's phase calculation extended to L=3.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4376 c92efa57-630b-4861-b058-cf58834340f0
2007-10-30 08:18:46 +00:00
cc6f92ed91
Incorrect behavior in parallel in some cases
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4375 c92efa57-630b-4861-b058-cf58834340f0
2007-10-29 15:04:25 +00:00
76aafc384e
Added the possibility to perform calculations using the true Coulomb
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potential instead of a pseudopotential. May or may not work! only for pw.x
and only for people knowing what they are doing. It requires the generation
of a fake UPF pseudo containing a radial grid, atomic wavefunctions, little
else, using the modified version of ld1.x (option "write_coulomb=.true.").
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4374 c92efa57-630b-4861-b058-cf58834340f0
2007-10-29 13:47:45 +00:00
4e55ebdfaa
Redundant variable nlcc eliminated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4373 c92efa57-630b-4861-b058-cf58834340f0
2007-10-29 10:20:01 +00:00
02f32822e5
Automated tests updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4372 c92efa57-630b-4861-b058-cf58834340f0
2007-10-29 10:13:29 +00:00
22f5ad8648
Clocks are now safe in parallel mode (i.e. even if some of them are not
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started nothing nasty happens)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4371 c92efa57-630b-4861-b058-cf58834340f0
2007-10-26 19:11:54 +00:00
97177f9531
Version number updated + some cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4370 c92efa57-630b-4861-b058-cf58834340f0
2007-10-26 16:47:09 +00:00
8f07f632c8
Some cleaning 8-->dp, and dynamic allocations introduced
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P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4369 c92efa57-630b-4861-b058-cf58834340f0
2007-10-26 00:48:51 +00:00
1850e1afd8
Small bug recently introduced
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as upf%qqq were not working with efield
I commented those lines, just wainting to be re-introduced
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4368 c92efa57-630b-4861-b058-cf58834340f0
2007-10-25 20:26:14 +00:00
7d707a0d4b
Duplicated line causing compilation error removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4367 c92efa57-630b-4861-b058-cf58834340f0
2007-10-25 08:57:56 +00:00
84a9283679
This was for sure a bug - all redundant variables have to be initialized
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(until they are removed)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4366 c92efa57-630b-4861-b058-cf58834340f0
2007-10-24 16:02:51 +00:00
a2f2848f92
More static arrays and dimensions removed: rho_at rho_atc natx nbndxx
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4365 c92efa57-630b-4861-b058-cf58834340f0
2007-10-24 15:36:52 +00:00
45338d9069
Small changes, in order to compile GIPAW. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4364 c92efa57-630b-4861-b058-cf58834340f0
2007-10-24 09:16:57 +00:00
9683c28102
make.depend files updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4363 c92efa57-630b-4861-b058-cf58834340f0
2007-10-23 20:06:04 +00:00
8df6e5b3a5
More removal of static arrays: chi, nchi, lchi, jchi, oc, nchix
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4362 c92efa57-630b-4861-b058-cf58834340f0
2007-10-23 19:47:26 +00:00
865dc88598
updated documentation for constrained_magnetization
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4361 c92efa57-630b-4861-b058-cf58834340f0
2007-10-23 14:55:49 +00:00
aae083bf9e
constrained_magnetizatio='atomic' has been extended to the collinear case (nspin=2), where only the z-component of the local moment is constrained.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4360 c92efa57-630b-4861-b058-cf58834340f0
2007-10-23 14:51:28 +00:00
cb65aa6246
A missing DP was producing random NaN in the paw case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4359 c92efa57-630b-4861-b058-cf58834340f0
2007-10-23 13:38:05 +00:00
d858b4a51b
New PAW version, now completely working on radial grid. Code on FFT grid can still be compiled using __GRID_PAW flag (but may not work a
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nymore). Other things working: parallel, gamma-only.
Files vxc_t, exc_t and vxcgc moved from atomic to Modules (to prevent cyclic dependencies).
Other random fixes: a kind in init_vloc, a call to infomsg in ./PH/add_for_charges.f90.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4358 c92efa57-630b-4861-b058-cf58834340f0
2007-10-22 14:54:29 +00:00
163557457a
Small changes.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4357 c92efa57-630b-4861-b058-cf58834340f0
2007-10-21 15:20:24 +00:00
4bb6d656a5
The routine ascheqps substituted with a more precise routine.
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For a while the old routine is still there for tests. Just call
ascheqps_old instead of ascheqps in ascheqps_drv.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4356 c92efa57-630b-4861-b058-cf58834340f0
2007-10-21 14:59:56 +00:00
52782c136f
Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4355 c92efa57-630b-4861-b058-cf58834340f0
2007-10-21 14:52:31 +00:00
2dce733c55
Problems with paw after recent changes to the pseudopotential variables.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4354 c92efa57-630b-4861-b058-cf58834340f0
2007-10-20 12:14:35 +00:00
26628f09a8
A few changes lost in last commit re-installed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4353 c92efa57-630b-4861-b058-cf58834340f0
2007-10-18 15:12:38 +00:00
0f8940bd08
Calculation of the chemical shift due to the core electrons added; only
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tested on carbon atoms so far
apsi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4352 c92efa57-630b-4861-b058-cf58834340f0
2007-10-18 13:21:54 +00:00
77aec8c1f1
Now Berry's phase electric fields work also in parallel
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for gdir == 1 and gdir ==2
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4351 c92efa57-630b-4861-b058-cf58834340f0
2007-10-17 19:12:51 +00:00
f7cc9bfa32
Fixed incorrect allocation of auxiliary array introduced in last commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4350 c92efa57-630b-4861-b058-cf58834340f0
2007-10-17 10:24:59 +00:00
giannozz