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Author SHA1 Message Date
giannozz 02ce4df8d6 make.sys => make.inc. All other codes using make.sys should modify their build 
mechanism accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:26:50 +00:00
giannozz df30a665aa Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 
prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-27 14:53:38 +00:00
giannozz d41ea95171 First cleanup of the short/long/dftname mess in module funct: clumsy routine 
"dft_name", used in just one place (apparently for no good reason), replaced 
by two simpler versions, analogous to "get_dft_name"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12363 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-26 18:27:19 +00:00
giannozz 1fea499fae Since we are in the process of moving stuff around, I think it is a good 
moment to get rid of flib/, whose usefulness is far from obvious. The content
of flib/ is now in Modules/. Many makefiles updated and little more. 

Packages using QE routines should just remove links to flib/flib.a.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12072 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-26 12:51:02 +00:00
ccavazzoni b543af9416 - changes for LAXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12057 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-23 20:04:50 +00:00
giannozz e193710eaa Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small 
module invmat. Should be harmless, but please check.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12028 c92efa57-630b-4861-b058-cf58834340f0
 2016-01-20 10:34:27 +00:00
spigafi a63293fa90 shorname len must comply (20 instead of 6, see Modules/funct.f90) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11925 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-29 07:23:17 +00:00
spigafi 6a3c54be1d Fixes -- Thanks to Bruce Becker (CSIR, South Africa). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11898 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-06 15:09:29 +00:00
ccavazzoni fdf7766648 - FFT Modules replaced by FFTXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-21 10:37:48 +00:00
giannozz de20984a52 Minor updates to documentation, misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11822 c92efa57-630b-4861-b058-cf58834340f0
 2015-11-02 10:27:46 +00:00
giannozz bf643c0fd5 A few more small fixes for NAG compilers; '' replaced by " in formats 
for readability


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11731 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-17 06:11:44 +00:00
paulatto 583d3a9d62 Last fix for gipaw+test+relativistic calculation was not fixing all. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11410 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-24 14:06:26 +00:00
paulatto 198cd5d568 ld1inc.f90 : a small bug was preventing the generation of non-PAW pseudopotentials with GIPAw reconstruction data 
ld1.f90    : running the pseudopotential test when also including GIPAW reconstruction data is not advisable, as the test configuration may not make sense and produce random and unrelated error message. The possible workaround is to test the pseudopotential first and only include the gipaw data later. A real solution would be to not recycle the test configuration to do other stuff.

LP



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11296 c92efa57-630b-4861-b058-cf58834340f0
 2014-12-15 16:05:07 +00:00
giannozz 820374c16e Corrected various badly spelled "Angstrom" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11128 c92efa57-630b-4861-b058-cf58834340f0
 2014-08-04 10:15:48 +00:00
giannozz 903200ce58 Cleanup: function exc_t rather useless 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11086 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-15 14:50:37 +00:00
giannozz 27f52fd1c8 There are too many interface functions computing exchange and correlation. 
Functions exc_t, vxc_t moved out of module funct to the only package where 
they are used (atomic). They should be replaced by xc, xc_spin sooner or
later. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11084 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-14 20:14:34 +00:00
giannozz 6163ac94d0 Meta-GGA functionals have their own index, distinct from the one used to 
classify GGA ones. Some cleanup in functionals-related stuff. Much more is
badly needed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11083 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-14 15:56:02 +00:00
giannozz 32a66f3def Harmless bug: a return value should be set also in case of error exit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11073 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-04 16:15:55 +00:00
dalcorso d189c985ab Small corrections. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10620 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-25 16:44:44 +00:00
giannozz 7c01062ba0 Final (?) set of changes to the build system, especially for Windows (Axel) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10590 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-07 21:06:06 +00:00
giannozz 54aa35ab00 More changes to the build system for MinGW by Axel, more Makefile cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10586 c92efa57-630b-4861-b058-cf58834340f0
 2013-11-06 20:45:58 +00:00
giannozz 1976e0715c Removal of tabulators. There are many more in iotk and QHA, though 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10525 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 12:59:30 +00:00
ccavazzoni b1fabb0fd9 - more clean-up about mp call without communicator 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10498 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-28 23:32:46 +00:00
dalcorso da9cdbde59 qmin slightly increased to fit f states. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10479 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 13:41:50 +00:00
dalcorso 66a5da2666 The point at which the scattering state is equal to 1 is chosen in the 
same way in the US and PAW cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10478 c92efa57-630b-4861-b058-cf58834340f0
 2013-09-26 13:31:30 +00:00
giannozz e0086b6882 The IFLAGS variable is set in make.sys to a value that works if sources are 
one directory down, not two directories down. Now it is explicitly set to
something (hopefully) appropriate everywhere. Note that include/f_defs.h 
is obsolete and shouldn't be included (it is still in GWW and TDDFPT).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10446 c92efa57-630b-4861-b058-cf58834340f0
 2013-08-26 16:36:27 +00:00
giannozz 866be5743b Misspells 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10344 c92efa57-630b-4861-b058-cf58834340f0
 2013-07-03 14:41:35 +00:00
dalcorso 37b1b13777 Correction of previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10332 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-24 08:30:22 +00:00
dalcorso 9292630fd4 Start to search q at slightly larger values. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10324 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-18 15:25:17 +00:00
dalcorso 08c13af989 Too large wavefunctions at arbitrary energies might introduce numerical 
noise in the atomic code. Set these wavefunctions to zero.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10323 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-18 15:22:52 +00:00
giannozz c484334976 Fixed an out-of-bounds condition, courtesy of Vittorio Zecca. I am not sure 
that the treatment of the first point is really correct, though, but it cannot
be any worse than before 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10304 c92efa57-630b-4861-b058-cf58834340f0
 2013-06-10 08:55:48 +00:00
dalcorso 3bf30db6b5 Small change to previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10239 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-09 17:04:29 +00:00
dalcorso 827e7808ad Gipaw reconstruction introduced as a default in the ld1 code. 
Not available in the FR case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10238 c92efa57-630b-4861-b058-cf58834340f0
 2013-05-09 16:17:13 +00:00
dalcorso 4abe617cb1 Add a ! on output when the difference between AE and PS eigenvalues 
are higher than 5 mRy.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10088 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-29 17:32:24 +00:00
giannozz 14f86f7cdf RAM buffers extended to atomic wavefunctions and to other wavefunction arrays 
used in DFT+U and in electric-field calculations. The few tests I made seem to
work.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10075 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-21 15:44:29 +00:00
dalcorso 2398d8d45d Added info to download pslibrary in the atomic README file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10058 c92efa57-630b-4861-b058-cf58834340f0
 2013-03-15 08:35:03 +00:00
paulatto c4545cdfc3 ld1.x was not reading input any more 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10018 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 16:21:02 +00:00
giannozz 2f1d6fe097 Numeric constant given a name (ry_to_ghz) and moved to constants.f90; 
make.depend updated; misc. minor things


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10015 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-26 10:03:47 +00:00
giannozz 8a83c41a9a Compilation errors after recent changes in I/O routines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10004 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-24 20:41:45 +00:00
giannozz f0e2f5a47c Minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10000 c92efa57-630b-4861-b058-cf58834340f0
 2013-02-21 08:26:04 +00:00
dalcorso 1ddcaecc26 Small change to output of ld1.x, and compilation problem. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9721 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-17 08:45:42 +00:00
kokalj 61d5fe322c typo correction 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9651 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-22 13:23:58 +00:00
sclauzer 76f9328eaa Spelling 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9607 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-07 14:09:34 +00:00
paulatto 686da708fa lnc2paw uses Troullier-Martin method when tm is true. I'm 100% it makes sense, but I'm 100% sure nobody uses this feature anyway. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9568 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-24 08:45:25 +00:00
paulatto 85ae080d88 I do not know what the default rmatch_augfun was before, but it was not a good idea 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9551 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-18 15:54:54 +00:00
dalcorso 2b0fb4dbd2 Several misleading error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9491 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-08 13:10:07 +00:00
dalcorso a44414897d The maximum number of pseudo wave functions increased. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9490 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-08 12:53:27 +00:00
dalcorso 3266643e09 Misleading error messages. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9489 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-08 12:45:55 +00:00
spigafi f9fd698334 Now make_clean is correctly called -> examples is cleaned -> atomic is cleaned. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9480 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-04 21:28:19 +00:00
giannozz b046034620 Added printout of DFT with all details, as suggested by Guido 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9421 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-12 10:12:07 +00:00
dalcorso 3a98971c71 Further cleaning of the make clean command. Now also the pseudopotentials are 
cleaned.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9344 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-20 14:16:00 +00:00
dalcorso 94c66a53e2 The cleaning system of the atomic code was no more compatible with the 
new directory structure. Small changes to the clean examples scripts.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9340 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-19 16:18:50 +00:00
dalcorso 928060a3db Web page address updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9337 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-19 15:15:07 +00:00
giannozz 5cdc1b6ffe Missing comma 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9208 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-20 13:14:34 +00:00
giannozz ab2cb37d6e Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9162 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-08 16:30:42 +00:00
giannozz b86605ebcf Ill-conceived IF was causing a double allocation of the grid in some cases. 
Harmless apart from an annoying message issued by g95. In any event, the logic
of grid allocation is completely out of control: it takes hours to understand
who allocates what where and how many copies of the grid there are


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9161 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-08 10:28:48 +00:00
giannozz 61bb3c05a3 Option to write UPF v.1 PP removed (they can still be read, but no new PP 
should be generated into that format)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9154 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-06 08:47:13 +00:00
giannozz ea318b85c4 Cleanup; removed useless and confusing wrapper write_upf (somebody 
please check if casino3upf works properly after the change)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9141 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-29 14:24:02 +00:00
giannozz 83e3de2912 Minor fix: temporary file isnow removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9139 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-28 22:26:21 +00:00
giannozz 359f01fc56 First attempt to write the input data for generation into the 
pseudopotential file - sems to work 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9138 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-28 22:10:45 +00:00
giannozz 841570c2e3 The previous commit had added code version info to the wrong place 
(the routine writing obsolete v.1 UPF format). Moved to the correct
place (the routine writing v.2 UPF)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9136 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-28 20:25:42 +00:00
giannozz 584a974aae Write code version to UPF file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9134 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-28 18:08:59 +00:00
giannozz 518d5b9be9 Another misspell 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9062 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-06 07:04:56 +00:00
dalcorso cf771dfdd8 Input of atomic code more tollerant with fractional atomic charge 
(use at your own risk).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9053 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-04 10:06:20 +00:00
paulatto 257797ac6c Option use_paw_as_gipaw of ld1.x will no more cause the UPF file to iclude 2 gipaw sections (which crashed read_upf_v2). 
Also, documentation for use_paw_as_gipaw has been added 


LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9037 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-25 13:46:55 +00:00
giannozz 54c0b648db Forgotten deallocation of a PAW variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8954 c92efa57-630b-4861-b058-cf58834340f0
 2012-05-05 15:38:07 +00:00
giannozz 6fbe035be4 Very minor corrections (misspells etc) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8599 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-10 13:19:37 +00:00
marsamos 891d1c420b examples deleted, environment_variables moved to main dir, all run_examples changed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8593 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-08 19:11:33 +00:00
giannozz 4de42518ea No reason to have both __PARA and __MPI preprocessing options: they have the same meaning. __MPI is more explicit, so I am keeping it 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8572 c92efa57-630b-4861-b058-cf58834340f0
 2012-02-02 22:12:26 +00:00
sclauzer 3a464507d7 Added documentation to the relpert flag. 
Added copyright notice in source file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8557 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-30 14:27:08 +00:00
marsamos 54126e2a11 added "make doc" and "make doc_clean" on dirs Doc/Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8508 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 13:13:27 +00:00
kokalj 537cf45dc2 changing doc-def/input_xx.xsl to dev-tools/input_xx.xsl 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8490 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 12:10:53 +00:00
marsamos 65f39c47e5 small cleaning of atomic/Doc/Makefile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8486 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-20 11:16:05 +00:00
dalcorso 07a1fecf26 Added the possibility to write the electronic configuration as [Hg] ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8473 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-18 17:51:42 +00:00
giannozz 42d1047ba6 Documentation on pseudopotential generation updated: potentially misleading 
statements about case pseudotype=2 removed or clarified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8456 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-17 11:04:57 +00:00
dalcorso 745a96197a Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8449 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-16 13:35:51 +00:00
dalcorso 91ebe0d9fc Added a default electronic configuration for each atom. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8448 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-16 13:27:43 +00:00
giannozz aec3ca4aaa "informations" => "information" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8402 c92efa57-630b-4861-b058-cf58834340f0
 2012-01-07 20:52:41 +00:00
giannozz 7783092e67 Minor changes to wfc file format: labels in first row aligned with data 
columns


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8356 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-21 14:38:26 +00:00
dceresoli 125cb073d2 Extra ' in format. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8350 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-20 13:52:51 +00:00
giannozz 8e7474a639 Some cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8346 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-19 09:25:17 +00:00
dalcorso 4b3cd5f9d2 Added an additional check, to avoid a very rare, but possible, infinite loop. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8305 c92efa57-630b-4861-b058-cf58834340f0
 2011-12-06 15:10:24 +00:00
dalcorso 434cba168c Updated with the new check inserted in set_dft_from_name. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8263 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-21 15:12:32 +00:00
giannozz 78c80f8be5 Soruce beautification (so to speak) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8255 c92efa57-630b-4861-b058-cf58834340f0
 2011-11-18 17:30:57 +00:00
dalcorso b6ff6e85e9 Missing bcast of one variable. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8115 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-26 13:16:10 +00:00
marsamos ee4f838c24 fixed error in INPUT_CP.def . Found 
sort of solution for modules INPUT*.def. Now
used in NEB/Doc and atomic/Doc



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8103 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-23 15:39:13 +00:00
marsamos e83e04b859 recent changes in read_upf (if ierr=0, ierr=-1), were 
making import_upf crash for pseudo v1. Fixed.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8101 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-23 10:37:07 +00:00
marsamos c219f39ea2 atomic re-structured. Some fix on atomic/Doc Makefiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8100 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-23 09:39:15 +00:00
dalcorso 3bcf4af562 Problem fix: on some machines augfun was not exactly zero outside the PAW 
spheres due to numerical errors.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8059 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-08 07:22:45 +00:00
giannozz c6bdaf1084 Accept upf type "SL" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7997 c92efa57-630b-4861-b058-cf58834340f0
 2011-07-22 08:55:39 +00:00
kucukben 97ea71058e For PAW, AE scattering wavefunctions normalized with rcutus instead of rcut. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7851 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-09 19:18:32 +00:00
dalcorso 454dc1ab9e Bug fix: The recent change to write on the same file both the all-electron and 
pseudo wavefunctions caused an out of bound error when max_wfc_out < nwfts.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7767 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-11 08:38:31 +00:00
giannozz 5470ff7c9c Standard for empty character variable is ' ', not '' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7766 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-11 08:03:44 +00:00
dalcorso 924628bd45 The parameter max_out_wfc transformed into a variable that can be controlled 
from input.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7762 c92efa57-630b-4861-b058-cf58834340f0
 2011-05-08 16:12:53 +00:00
dalcorso eb799f09bc When which_augfun='PSQ' the documentation and the behaviour of the atomic 
code were not consistent. Reintroduced the possibility to have different 
pseudization radii for different l.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7719 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-28 13:55:42 +00:00
riccardo bc21554b27 Added the non-local (nlc) flag to the dft definition. Now PP and dft 
needs five interegers to be fully defined (all the back-compatibility
has been respected).

Added drivers and functions to implement new non-local functionals.

Added the vdw-DF2 (to test).

Fixed how shortnames are handled in input (funct.f90)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7706 c92efa57-630b-4861-b058-cf58834340f0
 2011-04-27 15:18:18 +00:00
giannozz c8db6d7e7f Minor changes: relativistic PPs can also be written as semilocal (not sure 
it can be really done, though); UPF version number kept to 2.0.1 to keep
compatibility (there are no incompatible changes anyway, just an addition)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7517 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-22 21:49:12 +00:00
giannozz e81eaafb98 Added the possibility to save into the UPF file pseudopotential in 
semilocal form (if existing). Nonrelativistic case only, no idea whether
ld1 does the correct thing: anyway there is no code reading the new field.
Version number of UPF moved to 2.1.0, just in case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7516 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-22 18:38:13 +00:00
giannozz 2e82a4f670 Some messages made more explicit, some unnecessary warnings removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7419 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-19 08:29:24 +00:00
dalcorso 0837b89e25 Added to ld1.x the possibility to write the all-electron charge in a file after 
an all-electron run.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7224 c92efa57-630b-4861-b058-cf58834340f0
 2010-11-17 16:32:38 +00:00
dalcorso b82cb8c156 Dependencies update. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6956 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-03 16:24:31 +00:00
dalcorso 5f887a4e8e Bug fix: a problem with ld1.x in the parallel case. 
Cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6922 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-18 18:21:59 +00:00
dalcorso abd4c8b2dc Modified the message written in the UPF file in the LDA-1/2 case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6921 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-18 18:16:30 +00:00
giannozz 48af782b94 Added missing piece of the energy - not yet sure it is correct, though 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6917 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-17 14:35:03 +00:00
giannozz 9599cd1d45 Some more meta-GGA tweaking. Still something missing in the total energy 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6916 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-17 14:03:26 +00:00
giannozz baad5e8394 Meta-GGA implemented (sort of) into the atomic code. Right now it works (?) 
only for all-electron calculations, scalar-relativistic, no spin


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6915 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-17 10:20:26 +00:00
giannozz 4af788a71a More work in orogress for metaGGA 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6913 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-16 14:54:26 +00:00
giannozz ffe2e67b01 Preparing atomic code for introduction of meta-GGA. No substantial changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6912 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-16 10:09:45 +00:00
marsamos 5910ad5a1d commited new gipaw part with paw_as_gipaw too. It is working 
however the organization of the core part has to be re-though (maybe)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6884 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-06 12:03:15 +00:00
nn245 2d682524e5 run makedep on directories (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6882 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-05 16:39:50 +00:00
marsamos 95d98d60fe write of coulomb pseudo has been changed to upf version 2. There still 
remain some commented lines, the fortran look has to be checked.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6880 c92efa57-630b-4861-b058-cf58834340f0
 2010-07-05 15:44:00 +00:00
giannozz 494a3079f1 there is no reason to write PS wavefunctions in reversed order wrt input! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6874 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-29 14:14:14 +00:00
giannozz 65801e8a65 AE wavefunctions are written together with PS wavefunctions, on the right-hand 
side of the wavefunction file. The file format is compatible with the previous
one, but plotting of AE and PS wavefunctions is easier.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6873 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-29 08:36:55 +00:00
marsamos 1cb00cf628 updated reference in run_lda_half.f90 for LDA-1/2 calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6869 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-28 11:42:35 +00:00
marsamos 88b4290e75 forgot to add the file that computes LDA-1/2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6862 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-25 11:08:42 +00:00
marsamos a29cb1b513 added LDA-1/2 correction to LD1. Courtesy of Leonardo Matheus Marion Jorge 
from University of San Paolo.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6858 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-24 13:40:08 +00:00
dalcorso e440d9196e Fixed a bug introduced in a recent cleanup. (Thanks to E. Kucukbenli 
for reporting it).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6857 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-23 13:28:37 +00:00
giannozz 687bd89938 The values of grid parameter dx is calculated in a less sensitive way to 
numerical errors, especially for PPs converted to UPF from other formats


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6824 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-10 13:16:06 +00:00
giannozz 2f2af84beb Dependencies updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6675 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-28 18:15:54 +00:00
dalcorso 3994aa39ce Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6656 c92efa57-630b-4861-b058-cf58834340f0
 2010-04-21 08:35:20 +00:00
nn245 d85ca20874 Some cleanup to simplify machine-parsing (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6580 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-31 10:04:40 +00:00
dalcorso 6184ed6fd4 Bug fix: a routine call was not updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6571 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-30 10:04:22 +00:00
giannozz c87845b609 deallocation of allocated variables completed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6550 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-25 09:20:13 +00:00
nn245 4463142589 Rename Modules/functionals.f90 to Modules/funct.f90 to avoid basename clash with flib/functionals.f90 (N. Nemec) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6505 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-17 12:01:22 +00:00
dalcorso 676cd43906 Small changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6489 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-13 15:08:17 +00:00
dalcorso 37954f6b58 Cleanup: variable rcutnc2paw removed. rcut is used in its place. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6488 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-13 14:27:04 +00:00
dalcorso bac79d8452 Improved generation of FR PAW dataset. 
Modification to the UPF format: the small components of the all-electron
partial waves exported and imported in the FR case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6487 c92efa57-630b-4861-b058-cf58834340f0
 2010-03-13 10:45:42 +00:00
dalcorso a173d20be1 Avoid to write .q and .norm_q files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6453 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-26 12:46:52 +00:00
giannozz f0fc81c48e programs started with mp_global_start should end with mp_global_end. Not a 
big deal: it avoids leaving allocated object at stop


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6451 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-25 20:03:07 +00:00
giannozz fe31b82070 Double allocation of the same variables, plus minor fix to deallocate all 
variables at the end


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6450 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-25 19:55:10 +00:00
dalcorso 361240fba8 Introduced a new input parameter in the atomic code: rpwe the radius 
at which the partial wave expansion is calculated. Default: rpwe=rlderiv.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6448 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-23 17:54:28 +00:00
dalcorso 39a8cc5f88 Bug fix: This routine was not working well for small rlderiv. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6447 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-23 02:14:54 +00:00
giannozz c22a10cc2f All makefiles simplified, make.depend updated, fixed an inconsistency in 
XSpectra coming from recent changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6379 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-09 15:21:51 +00:00
dalcorso 34d1ff4586 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6314 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-25 10:06:35 +00:00
dalcorso 383e41a3d1 Cleanup of the atomic code. Repeated code moved to a single routine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6313 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-25 09:50:47 +00:00
dalcorso bd76ff4b47 Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6312 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-25 09:23:36 +00:00
dalcorso 1d2d1c4ce7 Small bug fix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6311 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-25 09:22:22 +00:00
giannozz cbe390bdc2 More instances of nonstandard forms for "Quantum ESPRESSO" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6304 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-18 13:46:16 +00:00
dalcorso 777dda8e12 Cleanup and small bug fix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6299 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-15 14:27:31 +00:00
dalcorso 9131bee7b6 Cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6279 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-08 15:40:59 +00:00
dalcorso 36f9f8e0ae Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6278 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-08 15:35:18 +00:00
dalcorso 33cdd92a2f A check updated to the case rel=2. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6277 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-08 15:31:36 +00:00
dalcorso 3b9878da5d Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6276 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-08 15:10:20 +00:00
dalcorso ce73a6bc11 Partial cleanup of the atomic code. The radial quantities are written 
to file by a single routine. The q fourier transforms are done in one routine
only.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6275 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-08 14:58:31 +00:00
dalcorso b798bad9e5 Option verbosity='high' is now available also with iswitch=1. 
In this case:
The eigenvalues are written with more digits.
When rel=2 for each state the norm of the large component and of the
small component are written separately.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6274 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-08 14:22:39 +00:00
dalcorso 0e22365865 Introduced the possibility to print the eigenvalues (also relativistic) of 
an hydrogen-like atom using the variable noscf.
Some cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6272 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-08 09:57:03 +00:00
dalcorso afaaad0078 Reintroduced a useful check. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6270 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-07 17:52:10 +00:00
dalcorso 14fd90daff Small cleanup of the atomic code. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6268 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-07 15:51:26 +00:00
giannozz 7c27df2018 Redirection with -inp file added for uniformity with all other codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6218 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-25 06:24:34 +00:00
giannozz 90a501d84e variables ortho_para and use_task_group moved from control_flags to 
mp_global, which seems to me a more appropriate place. Many changes
but little stuff. Hopefully harmful, but no guarantee: please check!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6122 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-09 16:07:19 +00:00