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3911 Commits

Author SHA1 Message Date
dalcorso d0b1312bbe Bug fix: another bug with wf_collect=.true. and noncollinear. evc has to 
be initialized to zero.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4004 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-06 08:54:15 +00:00
giannozz 34f4551894 Pointer gl was not deallocated in cleab_pw ; allocations/deallocations in 
ggen reshuffled so as to prevent leaving holes in the memory (or at least,
this is what I hope)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4003 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-06 08:14:45 +00:00
giannozz 05db4ec496 Possible deallocation of unallocated array 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4002 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-06 07:48:45 +00:00
giannozz ff3e5f5cd0 Clarified unclear documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4001 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-06 07:48:17 +00:00
giannozz 0f9d60465b Pending further "executive decisions", part of Nicola's suggestions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4000 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-05 16:11:35 +00:00
giannozz 70d63a023e Unused routine "hungup" removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3999 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-05 16:05:02 +00:00
giannozz 56175fab69 Dependencies updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3998 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-05 11:08:31 +00:00
giannozz 26d16897ed For some reason these files had not been removed (they were moved to PH/) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3997 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-05 11:06:53 +00:00
dalcorso c0b792a07f Bug fix: the wavefunctions were not distributed correctly by pw_restart.f90 
in the noncollinear case when wf_collect=.true..
Bug reported by R. Mazzarello.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3996 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-05 09:45:50 +00:00
giannozz 21904355dc too hastily removed variables where actually needed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3993 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-04 13:13:14 +00:00
giannozz 7040a1684a Bug fix: the exchange-correlation contribution to the electro-optical 
coefficients was not correctly calculated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3991 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-03 15:56:08 +00:00
seitsonen 52f39b6f16 Removed commented, obsolete old USE statement 
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
seitsonen a6c776b61a Added a new "global" field for the index of the lower range of the 
"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
seitsonen 8d90d8f13b Corrected the second dimension of the local array 'vkb1' 
(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
giannozz 0792ed8d25 Call to infomsg simplified, removed the absurd "error -1" 
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
dalcorso 02cfeacbd5 The all-electron wavefunctions calculated at the user supplied 
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
dalcorso 8bd1540eb9 Update of the atomic examples scripts. 
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
ceresoli ff27eb2f1c Small bugfix to avoid 'Array already allocated' error. (D.C.) 
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
dalcorso ccf7f38cef The atomic code should now run on parallel machines or multi core processors. 
(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
dalcorso d0161dea69 Small change: unit 6 substituted with the global variable stdout. 
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
dalcorso 1550609d57 Small bug fix: with negative occupations the starting potential was uncorrect. 
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
giannozz ddfe7191ca Some max_second confusion cleaned up. It is still initialized in too 
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
dalcorso 9b8c7c7217 Small changes in output formats to avoid stars. 
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
giannozz 9adfa66a70 error message fixed 
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
giannozz 27974b06e1 Oops... 
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
giannozz ac82c40ab7 configure updated (only configure.ac had been previously updated). 
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
giannozz 1b326069d0 erf: cleanup, all constants brought to 16 significant digits 
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
dalcorso 5edeeaeaad chdens.f90 should now work in parallel machines. 
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
dalcorso 9aa695d9a0 *** empty log message *** 
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
dalcorso 2d28d33053 Small details. 
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
giannozz e68d8d07f0 1) two scripts for output file analysis added to pwtools/ 
(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
kkudin 192a33c3a2 Sorry, previous commit went out comment-less. 
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
kkudin 7cf81a6a71 *** empty log message *** 
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
cavazzon c90a6db725 - new architecture ppc64 (powerpc970 with linux and xlf) added to the 
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
cavazzon 1b60e5c548 - new macro __LINUX_ESSL added to link essl for linux 
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
dalcorso 0a51dc5f2b Added a few checks to stop the codes PH and PWCOND if lda_plus_u is true. 
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
giannozz 45ae58d60b All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. 
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
cavazzon 96d75d50bb - solved a performance problem in the computation 
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
giannozz b25ca3afe3 O.LDA.US.RRKJ3.UPF was the same as O.pz-rrkjus.UPF 
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
giannozz 6b1373a372 Workaround for mysterious crashes with intel compilers finally (maybe) found. 
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
dalcorso b295cd827e Small changes. The phonon writes on output the functional used. 
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
dalcorso 5d5ddaac12 In compute_chi the series expansion of the potential is done only if its 
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
dalcorso b5fb38bf7e Clean-up. 
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
dalcorso 5a2d9eed4b Clean-up. 
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
dalcorso 69b7be480b Small modifications to the atomic code: 
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
ceresoli 01069603f2 Small changes. (D.C.) 
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
dalcorso 2dd44ca900 Small changes due to previous commit. Please check write_paw_recon, and 
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
dalcorso f352671639 Clean up of the atomic code. Improved separation of pseudopotential 
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
sbraccia bfd169fce2 Cleanup of the bfgs module. Removed unused stuff reducing the usage of memory. 
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
giannozz fdc43cf6ad Automatic allocation fro all arrays 
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