52f39b6f16
Removed commented, obsolete old USE statement
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apsi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3990 c92efa57-630b-4861-b058-cf58834340f0
2007-06-28 15:18:15 +00:00
a6c776b61a
Added a new "global" field for the index of the lower range of the
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"step function"; new field 'nrs', similar to the elder, index for the
upper bound 'nrc'
apsi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3989 c92efa57-630b-4861-b058-cf58834340f0
2007-06-27 08:32:01 +00:00
8d90d8f13b
Corrected the second dimension of the local array 'vkb1'
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(was ...%nbeta, now ...%nh)
apsi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3988 c92efa57-630b-4861-b058-cf58834340f0
2007-06-27 08:29:06 +00:00
0792ed8d25
Call to infomsg simplified, removed the absurd "error -1"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3987 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 16:46:01 +00:00
02cfeacbd5
The all-electron wavefunctions calculated at the user supplied
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energies are written on file before trying to generate the pseudopotential,
so they can be checked also when the pseudopotential generation is
unsuccessful.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3986 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 15:50:08 +00:00
8bd1540eb9
Update of the atomic examples scripts.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3985 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 15:14:21 +00:00
ff27eb2f1c
Small bugfix to avoid 'Array already allocated' error. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3984 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 10:38:57 +00:00
ccf7f38cef
The atomic code should now run on parallel machines or multi core processors.
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(No real parallelism implemented, so only one processor should be used.
More processors will not harm, but they do all the same calculation).
Changes:
mpi initialized and closed.
only ionode writes the output files.
input variables are read by ionode and broadcasted.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3983 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 09:49:04 +00:00
d0161dea69
Small change: unit 6 substituted with the global variable stdout.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3982 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 07:38:38 +00:00
1550609d57
Small bug fix: with negative occupations the starting potential was uncorrect.
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13.6058 changed with the global constant rytoev.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3981 c92efa57-630b-4861-b058-cf58834340f0
2007-06-25 16:38:53 +00:00
ddfe7191ca
Some max_second confusion cleaned up. It is still initialized in too
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many different places, but at least to the same value (10^7 s)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3980 c92efa57-630b-4861-b058-cf58834340f0
2007-06-25 13:35:29 +00:00
9b8c7c7217
Small changes in output formats to avoid stars.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3979 c92efa57-630b-4861-b058-cf58834340f0
2007-06-24 15:04:38 +00:00
9adfa66a70
error message fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3978 c92efa57-630b-4861-b058-cf58834340f0
2007-06-21 15:27:34 +00:00
27974b06e1
Oops...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3977 c92efa57-630b-4861-b058-cf58834340f0
2007-06-21 12:37:33 +00:00
ac82c40ab7
configure updated (only configure.ac had been previously updated).
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LD used instead of MPIF90 in Makefiles for loading. Since LD is used
anyway in iotk, it makes sense to use it. In some cases it may be
useful to have distinct options for compiling and for loading.
Minor cleanup in some routines
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3976 c92efa57-630b-4861-b058-cf58834340f0
2007-06-20 17:04:47 +00:00
1b326069d0
erf: cleanup, all constants brought to 16 significant digits
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Does anybody see any good reason to keep an internal erf instead
of using the f90 intrinsic one? It should be fortran standard - PG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3975 c92efa57-630b-4861-b058-cf58834340f0
2007-06-20 14:38:46 +00:00
5edeeaeaad
chdens.f90 should now work in parallel machines.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3973 c92efa57-630b-4861-b058-cf58834340f0
2007-06-19 16:37:09 +00:00
9aa695d9a0
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3972 c92efa57-630b-4861-b058-cf58834340f0
2007-06-19 16:12:48 +00:00
2d28d33053
Small details.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3971 c92efa57-630b-4861-b058-cf58834340f0
2007-06-19 16:07:01 +00:00
e68d8d07f0
1) two scripts for output file analysis added to pwtools/
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(courtesy of CS)
2) phonon-related auxiliary codes moved from pwtools/ to PH/
I think it is a more appropriate place; moreover the D(q)=>D(r) step
(q2r) might be called at the end of the phonon dispersion calculation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3970 c92efa57-630b-4861-b058-cf58834340f0
2007-06-18 13:47:18 +00:00
192a33c3a2
Sorry, previous commit went out comment-less.
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This is the fix for amass rescaling in VC, to make masses in the XML restart file consistent with everything else.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3969 c92efa57-630b-4861-b058-cf58834340f0
2007-06-15 19:10:37 +00:00
7cf81a6a71
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3968 c92efa57-630b-4861-b058-cf58834340f0
2007-06-15 19:02:16 +00:00
c90a6db725
- new architecture ppc64 (powerpc970 with linux and xlf) added to the
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configure.ac
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3967 c92efa57-630b-4861-b058-cf58834340f0
2007-06-12 16:20:38 +00:00
1b60e5c548
- new macro __LINUX_ESSL added to link essl for linux
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3966 c92efa57-630b-4861-b058-cf58834340f0
2007-06-12 16:18:37 +00:00
0a51dc5f2b
Added a few checks to stop the codes PH and PWCOND if lda_plus_u is true.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3965 c92efa57-630b-4861-b058-cf58834340f0
2007-06-12 13:06:59 +00:00
45ae58d60b
All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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Please do not re-introduce old-style syntax. A uniform syntax allows
if the need arises to change the precision in less than no time.
Courtesy of Pascal Thibeaudeau. Modules/ directory only.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3964 c92efa57-630b-4861-b058-cf58834340f0
2007-06-11 17:13:15 +00:00
96d75d50bb
- solved a performance problem in the computation
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of ionic forces, CP routine force_ps of cplib called by vofrho
substituted by FPMD routine force_loc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3963 c92efa57-630b-4861-b058-cf58834340f0
2007-06-11 14:07:27 +00:00
b25ca3afe3
O.LDA.US.RRKJ3.UPF was the same as O.pz-rrkjus.UPF
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3961 c92efa57-630b-4861-b058-cf58834340f0
2007-06-11 10:27:07 +00:00
6b1373a372
Workaround for mysterious crashes with intel compilers finally (maybe) found.
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Apparently the reason is insufficient stack size, but it may not be sufficient
to use command "limits" o "ulimit", because the stack size seems to be reset
either by queueing systems or by the code itself. A C routine that removes
stack limits has been added and is called at the beginning of the run.
Fixed format error in printout of parameters for Berendsen thermostat (Eduardo)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3954 c92efa57-630b-4861-b058-cf58834340f0
2007-06-04 15:01:14 +00:00
b295cd827e
Small changes. The phonon writes on output the functional used.
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INPUT_LD1 updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3953 c92efa57-630b-4861-b058-cf58834340f0
2007-06-01 16:24:49 +00:00
5d5ddaac12
In compute_chi the series expansion of the potential is done only if its
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derivatives at the origin are sufficiently large.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3952 c92efa57-630b-4861-b058-cf58834340f0
2007-05-31 16:30:52 +00:00
b5fb38bf7e
Clean-up.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3950 c92efa57-630b-4861-b058-cf58834340f0
2007-05-22 13:36:47 +00:00
5a2d9eed4b
Clean-up.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3949 c92efa57-630b-4861-b058-cf58834340f0
2007-05-21 15:01:15 +00:00
69b7be480b
Small modifications to the atomic code:
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When estimated the cut-offs are written on the pseudopotential file.
The all-electron, norm conserving and us wavefunctions used for pseudopotential
generation can be written on file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3948 c92efa57-630b-4861-b058-cf58834340f0
2007-05-21 14:35:46 +00:00
01069603f2
Small changes. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3947 c92efa57-630b-4861-b058-cf58834340f0
2007-05-15 09:18:06 +00:00
2dd44ca900
Small changes due to previous commit. Please check write_paw_recon, and
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the call to write_cpmd.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3946 c92efa57-630b-4861-b058-cf58834340f0
2007-05-13 15:38:05 +00:00
f352671639
Clean up of the atomic code. Improved separation of pseudopotential
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generation and test.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 11:01:56 +00:00
bfd169fce2
Cleanup of the bfgs module. Removed unused stuff reducing the usage of memory.
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All the arrays are allocated and deallocated in the bfgs routine. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3944 c92efa57-630b-4861-b058-cf58834340f0
2007-05-11 18:00:53 +00:00
fdc43cf6ad
Automatic allocation fro all arrays
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3943 c92efa57-630b-4861-b058-cf58834340f0
2007-05-11 16:11:54 +00:00
70dbd70015
Some compilers do not like format "X" alone for "1X"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3942 c92efa57-630b-4861-b058-cf58834340f0
2007-05-11 16:11:02 +00:00
20db02bc29
Added includefftw="$try_iflags". It should be harmless. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3937 c92efa57-630b-4861-b058-cf58834340f0
2007-05-11 15:57:19 +00:00
9ef7bcff64
Fixed a small bug for the C_4h case. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3934 c92efa57-630b-4861-b058-cf58834340f0
2007-05-10 12:49:36 +00:00
66013077c4
- Removed unused variable 'npool'
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- Rationalised the lines with 'USE'
apsi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3933 c92efa57-630b-4861-b058-cf58834340f0
2007-05-10 12:33:07 +00:00
52753349f5
Hyper-fine interactions implemented; seem to work for CN molecule. No
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extrapolation towards the origin included yet. EFG not tested
apsi
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3932 c92efa57-630b-4861-b058-cf58834340f0
2007-05-10 12:27:45 +00:00
617347620a
Spherical Bessel functions j_l(x) are evaluated using the analytical form
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for x > xseries, a series expansion for x < xseries. The original value
of xseries, 0.01, was apparently too small and was causing loss of
precision and trouble in pseudopotential generation. xseries is now
increased to 0.05, close to what was used by the no longer existing
routine "sph_besr".
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3929 c92efa57-630b-4861-b058-cf58834340f0
2007-05-03 08:38:01 +00:00
b1ae3b96f9
Small changes. Epseu is not written in the all-electron output.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3927 c92efa57-630b-4861-b058-cf58834340f0
2007-05-02 08:10:36 +00:00
05bb23e2ce
Added gipaw target to the Makefile. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3926 c92efa57-630b-4861-b058-cf58834340f0
2007-04-28 14:28:54 +00:00
1776c5540f
Small changes to g-tensor. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3925 c92efa57-630b-4861-b058-cf58834340f0
2007-04-28 14:21:22 +00:00
bf4bae90f4
atomic positions during relaxation are printed with exactly the same format (including if_pos values when constrained) as the one defined in the input file.
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stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3923 c92efa57-630b-4861-b058-cf58834340f0
2007-04-27 14:06:00 +00:00
95050ff472
Removed a reference to an external function (fact) that is not existent
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and not used in the modified Ylm routine - some compilers may complain
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3922 c92efa57-630b-4861-b058-cf58834340f0
2007-04-26 13:27:44 +00:00
seitsonen