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12847 Commits

Author SHA1 Message Date
sponce c848eb9d26 Add specfun_el and specfun_ph new input variables 
and adapt the test-farm. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13633 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-27 18:13:24 +00:00
sponce 85d48a2f84 Modification to cope with the new UtilXlib. 
Also some small cosmetic changes to EPW.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13632 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-27 17:50:05 +00:00
giannozz 322baa015d Re-installed some minor changes to C and timing functions, aimed towards 
removal of old-style fortran to C binding and of configure hacks. The
fortran timing functions are now f_tcpu and f_wall, with obvious meaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13631 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-27 17:26:36 +00:00
degironc de2f2e9cc8 actually delete the files moved in UtilXlib 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13630 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-26 11:39:03 +00:00
degironc 7fd27ba0ad UtilXlib directory created to contain a library (libutil.a) for 
basic operations: error handling, timing clocks, interfaces to basic mpi 
calls, find free units...
These routines are moved from Modules and dependencies to other modules
are removed. 

MANY files are updated to comply with the move.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13629 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-26 11:15:20 +00:00
dalcorso 2703a03dc2 Increased the maximum number of clocks. 
tmp -> tempdir in Makefile.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13628 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-25 13:40:25 +00:00
sponce fc7d8f0791 Update of some reference for the new format. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13627 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-25 12:50:37 +00:00
sponce 551d7e8e93 Addition of a test for the restart feature of EPW in the case 
of electron self-energy.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13626 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-25 11:04:45 +00:00
sponce fcec13cde5 Change of format for the phonon self-energy. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13625 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-25 11:03:38 +00:00
sponce ed3c920bbb Restart capability for electron self-energy. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13624 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-25 10:53:34 +00:00
sponce 8b54bf1fe4 Addition of a PH test for Al (metals) + q2r + matdyn + lambda 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13623 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-25 10:29:02 +00:00
sponce 47a566b881 Slightly change the format of the ouput of lambda 
for easiness in the test-farm. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13622 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-25 10:26:52 +00:00
sponce eb9c234e16 Addition of a test for real-space IFC with SOC 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13621 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-25 09:16:37 +00:00
sponce 1ed3ec84ce Add the ph output reference. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13620 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-24 18:15:21 +00:00
sponce cb10ac8822 Addition of a test for the crystal ASR in the case wo SOC. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13619 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-24 18:13:28 +00:00
sponce 5b8510d5e3 Recover previous behavior for phonon self-energy when 
specfun is false. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13618 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-24 17:18:15 +00:00
sponce 4fa8a47477 and I forgot to add one file ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13617 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-24 16:41:13 +00:00
sponce 2693931deb Addition of Real+im part of phonon self-energy 
Also addition of phonon spectral function

Addition of a test for this. 

Courtesy of F. Caruso. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13616 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-24 16:40:22 +00:00
spigafi db7c93931d Removed references of stuff I do not maintain or develop anymore. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13615 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-22 14:33:19 +00:00
pietrodelugas 829c167d22 Small improvements in the printout of the convergence info: 
number of optimization steps is printed only for relaxations and md;
for nscf calculations the n_scf_steps field is set to 1 instead of 0.   


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13614 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-22 07:53:29 +00:00
sponce 8695d14acd Crash in case of Inconsitent data 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13613 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-21 12:49:30 +00:00
sponce 7dbff75045 New level of memory optimization: etf_mem == 2. 
And addition of a test for this. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13612 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-20 18:12:08 +00:00
sponce 8d60c255b8 Add 3 physical properties to be tested for the phonon part of this test. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13611 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-19 16:53:23 +00:00
sponce cbd1a3add4 Change the variable etf_mem from a LOGICIAL to INTEGER. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13610 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-19 16:06:37 +00:00
sponce fce1952c2a New test for EPW on polar materials. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13609 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-19 15:54:02 +00:00
degironc df126dd3f9 previous commit (13604) broke the noncolin density calculation. 
BEWARE if npol is included from a module at the top of the routine
and is declared again after a CONTAINS section... the compiled does
not complain and the unitialized value of npol is used !

I think it should be considered a compiler bug.
  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13608 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-18 21:18:53 +00:00
giannozz a42f9a32a6 Maybe I should compile first, commit later? 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13607 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-18 17:47:18 +00:00
giannozz 93832116a9 Some more minor C-fortran cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13606 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-18 17:35:40 +00:00
sponce e0363b4ba8 Adapt tolerence slightly. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13605 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-17 13:37:35 +00:00
degironc e1d6b18de9 more changes at the smmothing of beta- and q-funcions 
US variable qq renamed qq_nt and a new variable qq_na added
because in real space the integral may depend (slightly) on
the atomic position and an atomic value is needed to compute
exactly normalizable wfc.  
Whenever realspace tricks are not used  qq_nt is used.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13604 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-15 23:16:18 +00:00
giannozz 2d49df4bd4 More cleanup with timing routines, see Doc/release-notes for explanations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13603 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-15 20:33:50 +00:00
giannozz 36bad8b03a Cleanup, removal of unused C subroutines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13602 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-15 20:18:16 +00:00
giannozz f3be636b49 c functions cclock and scnds called via iso_c_binding 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13601 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-15 15:34:01 +00:00
giannozz 9d3cd8474e Home-made definition of C_POINTER, used by FFTW, replaced by standard 
iso_c_module types and variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13600 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-15 14:24:22 +00:00
sponce 4a757b4770 Support for USPP in EPW. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13599 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-14 18:23:20 +00:00
sponce 496d4f13bb Small bugfix for the printing of GKK. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13598 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-14 17:33:24 +00:00
sponce ad2680127a Addition of the printing subroutine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13597 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-13 15:47:06 +00:00
sponce 14dc719bf3 Addition of the possibility to print the |g| vertex 
Using the new input variable "prtgkk". 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13596 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-13 15:31:34 +00:00
sponce 8e0bc6116e Addition of external download of SternheimerGW to the Makefile 
By Martin Schlipf


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13595 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-13 13:36:19 +00:00
timrov 6046930009 In the last commit I meant "input_parameters", and not "input_variables". 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13594 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-12 09:17:58 +00:00
timrov c2ab11bec7 The variable assume_isolated (from input_variables) is no longer declared in TDDFPT/src/lr_readin.f90, 
because the compilation of TDDFPT with Environ was crashing (without Environ it was fine).
General comment by Paolo: "The idea is that input_variables serves as a temporary storage 
for variables read from input, that have to be subsequently copied into module variables. 
Only variables in modules, not in input_variables, should be subsequently used."



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13593 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-12 09:12:12 +00:00
giannozz 3321b0b40e In the definition of PBE and PBE-like functionals, several constants were 
truncated to a small number of significant digits. This is completely 
irrelevant in terms of resuts but stll sufficient to yield very small but 
visible discrepancies with respect to other XC implementations. I have
converted to full precision all such constans I have spotted. There might
be more cases like these.
PW tests updated: a number of small changes, fixes and corrections 
affecting the numerical results had accumulated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13592 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-12 08:26:45 +00:00
kokalj 648becab06 Adopting to new versions of itk-4.*. 
This change should, hopefully, enable pwgui to work for both older Itl-3.* and newer itk-4.*.

problem reported by Yuta Yoshikawa



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13591 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-10 14:22:53 +00:00
degironc f8f30aa97a beta smoothing routine modified so that no more than eps(=1.d-8) of the integral is lost in real space. 
if tprint=.true. the intended function meaning is written in the beta files.
  


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13590 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-09 13:52:31 +00:00
sponce 8010464c96 Do not need to open epmatwe when epwread=true 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13589 c92efa57-630b-4861-b058-cf58834340f0
 2017-07-06 10:23:12 +00:00
degironc 9fc90fdae6 The construction of the lists of points in the spheres around the atoms that 
are used when realspace=.true. or tqr=.true. is modified so that it works correctly
even when the spheres spill out of the wigner seitz cell.
For sufficiently large cells it makes no difference but for some monoatomic crystal 
structures the sphere was incorrectly trimmed.
The execution time should improve for large cells as only a limited region of space
around each atom is examined.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13588 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-30 22:12:37 +00:00
sponce 23e95dd2af Virtual memory leak bugfix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13587 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-30 14:18:25 +00:00
sponce b59c71f192 In case of Intel compiler for memory report. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13586 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-30 12:45:32 +00:00
sponce e08a93e152 Addition of the memory report file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13585 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-30 11:15:39 +00:00
sponce 14ea30eeee Addition of Memory report. 
Also removal of a memory leak. 
 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13584 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-30 11:15:05 +00:00