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Author SHA1 Message Date
paulatto 9e337f3ba9 New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation. 
Developed by Thibault Sohier, Matteo Calandra, Francesco Mauri



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13952 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 10:40:59 +00:00
giannozz 0db4ea1068 Yet another problem with old file format 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13892 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-03 17:14:25 +00:00
kokalj fd322e86f3 For OLDXML format: when custom values of london_c6(i) and/or 
london_rvdw(i) are used they are not stored in data-file.xml and,
for example, ph.x will thus use default instead of custom
values.

Fixed!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13874 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-27 10:15:17 +00:00
paulatto 7be27df89c Monofield renamed everywhere to gatefield, according to comment to the QE paper 
Also, example reference regenerated (smearing type changed)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13720 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-16 19:55:30 +00:00
ferretti dd1ee32d17 missing error handling in scans of qexml_read_efield. fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13533 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-26 10:48:54 +00:00
giannozz 99b1ddbee0 Merge of read_rho between CP and PW, but no change of format yet. 
NOTE: directory names should always end with "/"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13504 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-10 17:38:56 +00:00
giannozz 19e042b175 More utilities using the optimized tetrahedron method of Mitsuaki Kawamura 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13432 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-22 21:47:02 +00:00
giannozz 9ef1b00e40 The new xml format with schema is now the default. Use configure option 
"--disable-xml", or add -D__OLDXML to MANUAL_FLAGS in make.inc, to revert
to the old xml format (note: configure is not yet updated). IMPORTANT NOTICE: 
some codes *.e.g CP) will no longer work with the default choice, until fixed. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13405 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-16 09:42:22 +00:00
pietrodelugas af63d37fc6 added interface for logical attributes in hdf5 files, modified the interface for chararters. Logical attributes are now written directly without translation to integers 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13402 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-14 10:41:45 +00:00
pietrodelugas 98f22ae144 conversion from logical to integer is not implemented in all compilers, made explicit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13396 c92efa57-630b-4861-b058-cf58834340f0
 2017-03-13 18:21:05 +00:00
giannozz 35e14afe5b More preliminary changes needed to set new xml schema as default. 
CP compiles but doesn't run if __XSD is set


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13148 c92efa57-630b-4861-b058-cf58834340f0
 2016-11-14 12:42:47 +00:00
giannozz 9229fe47e4 Reminder: empty strings are nonstandard in fortran, use ' ', not '' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13108 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-13 11:25:10 +00:00
pietrodelugas a4eea81c77 added the writing of the g.hdf5 file, it is an ugly hdf5 with only attributes but better that one there than one that the gvecs.dat one in the end. Anyhow is going to disappear in the stable version. Thanks to Ye Luo for prompt tests 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12878 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-29 18:02:26 +00:00
paulatto ea430d6ead First of 4 commits adding monopole compensation charge 
this feature allows the calculation of charged surface
slabs or molecules without using a compensating jellium



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12766 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-17 09:02:22 +00:00
degironc f69123d35d option tbeta_smoothing similar to tq_smoothing added. 
some cleanup a little semplification in the logics stemming from the fact that tpawp=.true. implies tvanp=.true.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12622 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-28 18:52:36 +00:00
degironc a1f19446e1 tq_smmothing variable (default=.false.) added. 
tprint option in init_us_0.f90 fixed 
 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12618 c92efa57-630b-4861-b058-cf58834340f0
 2016-07-27 15:45:08 +00:00
giannozz 7eb217920a This prevents trouble if the optional variable is not there 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12280 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-05 07:56:28 +00:00
faffinito 3a9db23af2 Fixed a small bug of consistency in the function qexml_write_xc that prevented the compilation; it should be furtherly checked 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12279 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-05 07:42:15 +00:00
degironc a2ede6d760 qexml.f90/pw_restart.f90 : saves/reads variable acfdt_in_pw which is set by default 
to .false. in acfdt_in_pw.f90.

wfcinit.f90  checks whether wfc unit is open before reading. if not opens it and 
closes it after reading. ie: the status of the unit is the same as it was originally.
 
makedeps.sh updated for ACFDT/src directory

all these changes should be harmless unless one plays with acfdt_in_pw 




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12278 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-04 20:16:41 +00:00
giannozz b11048f1ad variable used before being set -not a great idea 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12085 c92efa57-630b-4861-b058-cf58834340f0
 2016-02-02 10:09:17 +00:00
ferretti 6c47957a2d cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11919 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-22 10:47:28 +00:00
giannozz 948d5eeddc Routine "qexml_save_history" was activated by a preprocessing flag. Since it 
doesn't compile, I deduce that nobody was using it. Since it is going to be 
made obsolete anyway soon, I removed it 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11905 c92efa57-630b-4861-b058-cf58834340f0
 2015-12-15 17:39:19 +00:00
gborghi 97d862cdf5 -D __XSD protected commit: sample code for writing a file data-file-schema.xml according to the new xml format 
defined in qes.xsd schema, collaboration with Schroedinger company


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11763 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-24 16:52:50 +00:00
thonhauser 1c4852024f svdW-DF implemented 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11720 c92efa57-630b-4861-b058-cf58834340f0
 2015-09-11 20:44:10 +00:00
giannozz 03d8985312 "pot" parallelization level, no longer used, is removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11688 c92efa57-630b-4861-b058-cf58834340f0
 2015-08-20 17:29:18 +00:00
giannozz cd0f8332d2 New version of ESM, courtesy of Minoru Otani 
1. rewritten the core part of the ESM to improve readability and efficiency 
   of the code (esm.f90).
2. introduce a new function (exp_erfc(x,y) = exp(x) * erfc(y)) to avoid 
   getting “NaN” in particular case.
4. two dimensional (xy plane) average charge density and electrostatic
   potentials are printed out to ‘prefix.esm1’ instead of stdout
3. make ESM calculation compatible with the NEB (neb.x).
4. introduce the constant bias potential (constant-mu) 
   (PRL 109, 266101 (2012)) feature to both pw.x and neb.x.
5. write ESM information in the XML file (One can use post-processing program
   such as pp.x).
6. including various example calculations. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11662 c92efa57-630b-4861-b058-cf58834340f0
 2015-07-30 11:48:07 +00:00
giannozz e5ba7e7e52 ecutfock wasn't saved to file (patch by Marco Govoni) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11463 c92efa57-630b-4861-b058-cf58834340f0
 2015-03-30 17:08:35 +00:00
paulatto bcd2aa3e5e More uninitialized vars 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11371 c92efa57-630b-4861-b058-cf58834340f0
 2015-02-09 16:14:39 +00:00
giannozz bf2c9f8b8d Removal of unused routine, documentation on xml updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11219 c92efa57-630b-4861-b058-cf58834340f0
 2014-10-03 16:37:51 +00:00
giannozz 24b26f5599 Info on van der Waals corrections: Grimme, XDM, Tkatchenko-Scheffler, added 
to data file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11131 c92efa57-630b-4861-b058-cf58834340f0
 2014-08-04 16:09:10 +00:00
sclauzer e66a24dcde Small bug leading to crashes when restarting some type of constrained-magnetism calculations 
(courtesy of Florian Thoele, ETHZ)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11099 c92efa57-630b-4861-b058-cf58834340f0
 2014-07-23 13:13:07 +00:00
giannozz 1c47b08a52 Problem with postprocessing and nonlocal fnctional rVV10 wasn't yet solved 
by yesterday's commit


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11035 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-07 13:13:54 +00:00
giannozz 5b0b057cd2 rVV10 problem: kernel table file was neither written to nor read from data 
directory. Maybe it would be smarter to have a "is_nonlocal" variable instead
of testing for inlc==1,2,3,N, not to be forgotten every time a new functional
is added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11034 c92efa57-630b-4861-b058-cf58834340f0
 2014-06-06 15:31:13 +00:00
giannozz 24b0ff1f88 pseudopotential files are copied using f_copy, interface to C copy. In this 
way the file copied into the save directory is identical to the original
one, with the same MD5 hash


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10913 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-28 15:26:55 +00:00
dalcorso 283ca0ba0f Bug fix: the variable pseudo_dir was not read any more from the xml file, 
giving several errors in the phonon examples.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10837 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-02 14:58:45 +00:00
giannozz 0a7298dbc2 Yet another problem with Hubbard U after recent changes: bad dimensios 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10828 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-31 14:32:52 +00:00
giannozz 486a8e7dbf Yet another bug with a rather surprising effect: it made D3 crash with 
'not orthogonal operation' message!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10820 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-28 20:41:55 +00:00
giannozz fab53cea5d Incorrect allocation of auxiliary array when reading xml data file was 
triggering a completely unrelated "not orthogonal operation" error message!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10817 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-28 16:24:14 +00:00
giannozz c7603a34f9 Gaussian broadening "degauss" wasn't correctly read by new qexml routine 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10802 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-14 22:26:21 +00:00
dceresoli 3ba1a09efa Bug fix for spin polarized restart. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10796 c92efa57-630b-4861-b058-cf58834340f0
 2014-03-11 15:17:20 +00:00
giannozz 09ffca020d Branch espresso-datafile merged back into trunk 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10730 c92efa57-630b-4861-b058-cf58834340f0
 2014-02-05 21:37:36 +00:00