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12816 Commits

Author SHA1 Message Date
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
giannozz ac97151f87 Patches by Pietro Bonfa' for new ELPA; configure updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13583 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-30 08:44:25 +00:00
giannozz 5acef89f56 make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13582 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-30 08:43:06 +00:00
giannozz 66bce3c243 Bogus error with disk_io='none' and structural optimization. and wasted I/O: 
charge density at previous iteration was saved even when not needed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13581 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-30 07:29:03 +00:00
giannozz 0bc1db1525 Improved memory estimator by Pietro Bonfa' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13580 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-27 16:28:33 +00:00
sponce 7a2676ab02 Updated version number to 4.2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13579 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-27 11:00:07 +00:00
pietrodelugas bef9668f21 The ampersand is a reserved character in XML. It must be replaced with the "&" escape sequence to make the upf v2 files readable with all XML libraries and not just iotk. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13578 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-24 07:30:35 +00:00
pietrodelugas 7d27663f99 The declatations of some hdf5 related variable were placed after execution statements. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13577 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-24 06:59:57 +00:00
giannozz 15114f8975 kpoints.f90 updated to work with all "ibrav". Untested. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13576 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-22 12:07:33 +00:00
sponce a2f8cd73ea Update following removed input variable. Courtesy of balabi. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13575 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-22 08:22:58 +00:00
sponce 5bd5328af3 Remove duplicated epw.o from EPWOBJS 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13574 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-16 10:34:56 +00:00
giannozz ebc59ac9d7 Added missing broadcasts of variables for SCDM localization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13573 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-14 16:16:19 +00:00
giannozz 1a80545963 Oops ... yet another dumb problem with a recent comit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13572 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-14 15:53:37 +00:00
sponce 83116b9f77 Debug for reading dvscf when the dvscf is larger than integer kind 4 size. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13571 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-14 11:20:47 +00:00
giannozz 094e922a58 Array if_pos turning on or off specific force component is allocated only by 
pw.x and cp.x and no longer by any postprocessor codes. Any attempt to use its
contents will trigger an error. "output_tau" now checks that it is allocated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13570 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-14 07:09:30 +00:00
giannozz ca0e7ce92a Recent commit contained a macroscopic bug preventing I/O of rho and wfc. 
read_wfc and read_rhog aligned to the same logic of rwrite_wfc and write_rhog.
May or may not work. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13569 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-14 06:39:05 +00:00
paulatto 67683fafbd The "present" attribute of a variable is passed on to the next level, no need for this convoluted if/then (this feature is used in the PAW code since ages ago) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13568 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-12 13:48:50 +00:00
giannozz 927e3a174f Cleanup of new binary I/O: write_wfc and write_rhog now work (maybe) with 
pools and band groups (not sure with both, but this doesn't happen now). 
To be dobe for read_wfc and read_rhog as well.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13567 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-10 19:52:06 +00:00
pietrodelugas 9eda5085fe in previous commit a automatically generated file, real change is here 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13566 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-10 17:55:44 +00:00
pietrodelugas 3f4c30831f when available the configure script can query directly the hdf5 library for the proper libraries paths 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13565 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-10 13:54:35 +00:00
giannozz d277383654 Oops... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13564 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-10 07:08:29 +00:00
giannozz b6668b9ced Routine xk_pool is a duplicate of another routine, "local_kpoint_index". 
Should work as before but I didn't test it


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13563 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-10 07:05:44 +00:00
pietrodelugas 3ccbc955b9 fixed two bugs in io_base/read_wfc for the hdf5 case: the size of slab of the wavefunction dataset was not set correctly when reading; the dataset was open also by nodes which were doing no input output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13562 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-09 20:57:07 +00:00
pietrodelugas 97544fe42c FCP output fields are not more printed out when non initialized; as prescribed by the schema tha the Functional is indicated by its short name also in output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13561 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-09 20:49:09 +00:00
dalcorso cbc3f9576d Bug fix: problem plotting the magnetization densities with pools 
(Bug signaled by A. Urru).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13560 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-09 16:32:36 +00:00
pietrodelugas 36b0afaf5d changes needed in environment module for hdf5 to work 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13559 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-09 15:54:03 +00:00
giannozz c46e23355d Added option that prevents configure to clean everything 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13558 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-09 14:17:50 +00:00
giannozz 8807b359ae Documentation missing input variable - may or may not be correct 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13557 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-09 07:39:02 +00:00
giannozz 8451ed71ca Utilities for conversion from crystallographic to celldm parameters and to 
lattice vectors and vice versa; misc cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13556 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-08 18:48:23 +00:00
giannozz ed9ce5ec0c Conversion from lattice vectors to celldm parameters moved into a separate 
subroutine and closer to routine "latgen" performing the opposite operation.

NOTE: postprocessing codes that use ibrav and celldm, shouldn't!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13555 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-07 17:36:20 +00:00
giannozz 124cab7c78 Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13554 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-07 12:27:18 +00:00
giannozz 4c592fd500 The calculation of unit cell volume was still done using an algorithm 
that would have looked obsolete already on ENIAC


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13553 c92efa57-630b-4861-b058-cf58834340f0
 2017-06-07 12:06:04 +00:00