79c630046d
Previous commit was not completed.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6003 c92efa57-630b-4861-b058-cf58834340f0
2009-10-14 14:43:03 +00:00
ffc76c84c0
Small cleanup. add_vuspsi does not use psi.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6002 c92efa57-630b-4861-b058-cf58834340f0
2009-10-14 14:32:37 +00:00
0e4ba7a5b2
Some checks before the IARS school
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6001 c92efa57-630b-4861-b058-cf58834340f0
2009-10-14 12:32:29 +00:00
ccdeb36a60
Even more things to do ....
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6000 c92efa57-630b-4861-b058-cf58834340f0
2009-10-10 16:39:18 +00:00
c7ac8ba8f7
More things to do
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5999 c92efa57-630b-4861-b058-cf58834340f0
2009-10-10 16:37:17 +00:00
04a06fec64
memstat.c modified to be compliant with C standard (picky compilers may complain)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5998 c92efa57-630b-4861-b058-cf58834340f0
2009-10-10 16:36:49 +00:00
53385d4cc5
Offsets of atomic wavefunctions used for LDA+U projections is now computed only once in setup and stored,
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instead of recomputing them several times (they do not change during the run).
GS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5997 c92efa57-630b-4861-b058-cf58834340f0
2009-10-07 13:11:59 +00:00
35f89b13ff
More things TODO
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5996 c92efa57-630b-4861-b058-cf58834340f0
2009-10-02 14:45:39 +00:00
1b3e4609b4
Updated and merged with another wishlist and todo list I had on my disk.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5995 c92efa57-630b-4861-b058-cf58834340f0
2009-10-02 13:57:51 +00:00
715caeb04e
Oops!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5994 c92efa57-630b-4861-b058-cf58834340f0
2009-10-02 05:33:27 +00:00
396da559ca
Electric field units made explicit in all cases (and updated with NIST data)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5993 c92efa57-630b-4861-b058-cf58834340f0
2009-10-01 19:34:52 +00:00
bc5f8817c9
mpime not used in several places, minor updates. I also removed the "!"
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in "no symmetry" because it makes unnecessary confusion with the "!"
marking the converged scf energy
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5992 c92efa57-630b-4861-b058-cf58834340f0
2009-10-01 19:31:20 +00:00
f7338bd482
More documentation in the header (Dario)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5991 c92efa57-630b-4861-b058-cf58834340f0
2009-10-01 19:29:22 +00:00
e3b4da007c
Minor updates (configure in install/ etc)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5990 c92efa57-630b-4861-b058-cf58834340f0
2009-10-01 19:28:32 +00:00
34a0670cfe
Updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5989 c92efa57-630b-4861-b058-cf58834340f0
2009-10-01 19:27:39 +00:00
eb9abe588c
Yet another fix (hopefully the last one) to parallelism in DFT-D.
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Courtesy of Daniel Forrer
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5988 c92efa57-630b-4861-b058-cf58834340f0
2009-10-01 09:01:20 +00:00
26a1c338de
Weekly update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5986 c92efa57-630b-4861-b058-cf58834340f0
2009-09-30 03:43:05 +00:00
1a41b358bb
Harris-Foulkes-Weinert energy not correct with DFT-D (van der Waals).
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There may be more cases in which an energy term is missing from the
HFW energy (eg: external forces). Courtesy of Javier Fuhr.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5984 c92efa57-630b-4861-b058-cf58834340f0
2009-09-29 16:30:28 +00:00
3aaaf770f9
Bug fix: DFT-D wasn't working with pools
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5983 c92efa57-630b-4861-b058-cf58834340f0
2009-09-29 15:24:29 +00:00
2f4fc09492
Forgot to remove some debugging printout in previous commit. GS
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5981 c92efa57-630b-4861-b058-cf58834340f0
2009-09-29 06:02:15 +00:00
81d6223de9
Constraint on the polar angle theta of the noncollinear magnetization was working only for a starting magnetization in the xz plane, and
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it could not be used with a target theta of 90 degrees. Now it should work reasonably well for any (initial theta,target theta), although achieving convergence remains tricky in some cases.
Parameter lambda is not automatically decreased and then increased, contrary to what written in the docs. Documentation made consistent.
GS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5980 c92efa57-630b-4861-b058-cf58834340f0
2009-09-29 05:44:16 +00:00
b672dc5a35
One more example updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5979 c92efa57-630b-4861-b058-cf58834340f0
2009-09-28 12:58:52 +00:00
dab7a0a8ab
calculation='fpmd' replaced by calculation='cp'; max no of ortho iterations
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increased from 15 to 25 (it crashes on my PC with 15)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5978 c92efa57-630b-4861-b058-cf58834340f0
2009-09-28 12:45:39 +00:00
004c78cb8f
calculation='fpmd' and xc_type input variables no longer existing,
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replaced by calculation='cp' and input_dft
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5977 c92efa57-630b-4861-b058-cf58834340f0
2009-09-28 12:38:27 +00:00
de9ad71ea7
CFLAGS is a source of trouble: arguments passed directly to configure
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5976 c92efa57-630b-4861-b058-cf58834340f0
2009-09-28 12:36:54 +00:00
46c27ea447
bands.f90 updated to the new becp_type.
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The option no_overlap should now work with pools.
Bug fix: The option lsym=.false. was not working any more.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5975 c92efa57-630b-4861-b058-cf58834340f0
2009-09-28 12:34:20 +00:00
246b5a681f
Neb now works with "disk_io='low'" (but not yet with "none")
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5974 c92efa57-630b-4861-b058-cf58834340f0
2009-09-27 10:39:24 +00:00
26ec9c411b
Yesterday's commit had a bug that affected NEB. Some cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5973 c92efa57-630b-4861-b058-cf58834340f0
2009-09-27 04:12:20 +00:00
05648a1111
FFT_LIBS loaded before BLAS_LIBS. Useful for mkl + fft, should be harmless
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in all other cases.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5972 c92efa57-630b-4861-b058-cf58834340f0
2009-09-26 10:58:03 +00:00
5f207c1ad2
When the scratch directory (outdir) is not present, it is created.
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Tested only in serial execution; it should work in parallel as well.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5971 c92efa57-630b-4861-b058-cf58834340f0
2009-09-26 08:13:42 +00:00
5d4372e58a
Cleanup: gfortran hacks split into __GFORTRAN (for bugs) and __STD_F95
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(for what is not a bug but a feature of standard f95: no allocatable arrays
in derived types); GWW made gfortran-compatible (#endif something is also
not standard ; removed unused allocate_bec and deallocate_bec; make.depend,
configure, doc updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5970 c92efa57-630b-4861-b058-cf58834340f0
2009-09-25 14:05:11 +00:00
59788a120d
Small correction. Courtesy of Hui Wang.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5969 c92efa57-630b-4861-b058-cf58834340f0
2009-09-25 13:15:39 +00:00
1bd3370701
Namelist &phonon and related variables removed from PWscf. It wasn't working
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any longer since a long time. Documentation and GUI updated (no warranty the
latter works). Further cleanup of nelec, neldw, nelup in the documentation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5968 c92efa57-630b-4861-b058-cf58834340f0
2009-09-24 19:44:04 +00:00
3ec26b25e5
Apparently wfc_extrapolation has been implementd for USPP... updating
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documentation accordingly.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5967 c92efa57-630b-4861-b058-cf58834340f0
2009-09-23 06:57:59 +00:00
21eac153a7
Bug fix (?) : make veryclean was not working any more on my PC. Please check.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5966 c92efa57-630b-4861-b058-cf58834340f0
2009-09-22 15:24:44 +00:00
ffb129fd5a
Bug fix: Problems with the recent changes to becp in the noncollinear case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5965 c92efa57-630b-4861-b058-cf58834340f0
2009-09-22 14:55:15 +00:00
655c197ab5
Routines write_q, write_control_ph, write_status_ph moved to ph_restart.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5964 c92efa57-630b-4861-b058-cf58834340f0
2009-09-22 14:51:54 +00:00
b7a0978afc
Small bug fix: some files were not closed when one_atom_occupations is true.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5963 c92efa57-630b-4861-b058-cf58834340f0
2009-09-22 08:14:39 +00:00
b46490c368
The contribution of the magnetization is not calculated when domag is false.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5962 c92efa57-630b-4861-b058-cf58834340f0
2009-09-22 08:11:47 +00:00
ec1125455a
Avoid to declare vectors with 0 or negative indeces.
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Small bug fix: avoid possible problems with input_nks when nat=0.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5961 c92efa57-630b-4861-b058-cf58834340f0
2009-09-22 08:07:56 +00:00
8136dd3e4b
With normal verbosity, k-points are printed only when nks<100.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5960 c92efa57-630b-4861-b058-cf58834340f0
2009-09-22 07:57:16 +00:00
1883640eb7
additional bec_type-related changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5959 c92efa57-630b-4861-b058-cf58834340f0
2009-09-21 13:38:34 +00:00
cdd165beff
last changes on becp broke compilation of xspectra.
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now it compiles again.
XSpectra Examples:
example SiO2 looks fine to me...
example NiO looks fine to me...
example diamond stops for an unrelated problem (too few bands); please check
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5958 c92efa57-630b-4861-b058-cf58834340f0
2009-09-21 09:17:22 +00:00
258eb13bd8
- calculation = 'fpmd' is going to be dropped, since
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'fpmd' has been completely merged with 'cp'.
Now cp.x stops with an error when fpmd is specified.
For the time being the fpmd main is kept in the repository.
- Computation of empty states is going to dropped
(PW at gamma can be used to compute empty states as well,
and it can restart from CP wavefunctions )
Now cp.x stops with an error inviting the user to use pw.x instead.
For the time being the empty states module is kept in the repository.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5957 c92efa57-630b-4861-b058-cf58834340f0
2009-09-19 17:25:32 +00:00
190839d0c6
more becp simplifications.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5956 c92efa57-630b-4861-b058-cf58834340f0
2009-09-19 08:32:22 +00:00
443ee3c8b4
last example w/o nelec and the documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5955 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 21:59:22 +00:00
0fd9aba5ac
subroutine exx_grid_init cut --> exx_grid_init and exx_div_check
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for maintain coherence with GWW
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5954 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 16:10:10 +00:00
e510c33ec9
elimination of a useless use for ifdef EXX in produce_wannier_gamma
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5953 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 16:08:55 +00:00
0593e8b653
- passed arguments should be protected with double quote " "
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5952 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 15:28:13 +00:00
4cafd96a8e
Cleanup!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5951 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 15:26:44 +00:00
dalcorso