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101 Commits

Author SHA1 Message Date
Ronald Cohen 9771fbf2bf add ability to fix cell parameters during vcrelax or damp-w, and fix problems with parameters not kept fixed before with previous options 2021-12-21 16:24:25 +01:00
fabrizio22 725254ed60 Ford-modules part 5 2021-03-17 13:17:19 +01:00
Lorenzo Paulatto (naquite) c574fd4e88 Added the possibility to use cell_dofree='ibrav' in combination with another one 2021-01-07 08:59:16 +01:00
carcava 89615282fe - first refactor to remove the sorting of atomic position in CP 2020-01-05 00:09:02 +01:00
Paolo Giannozzi a102055e3c Added deprecation of funny lattice parameter values 2019-03-24 21:11:11 +01:00
Lorenzo Paulatto (naquite) 3ac3385a4c New cell_dofree option to keep ibrav representation of lattice during vc-relax 2019-01-10 15:03:50 +01:00
Uli Aschauer 09972c234e Added 3 epitaxial constraints option to cell_dofree 2018-02-06 16:47:56 +01:00
dceresoli f9ce93acaf BFGS was not respecting cell_dofree='volume'. 
Courtesy of Andrii Shyichuk (Wroclaw University).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14016 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-27 09:17:28 +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 2232a7f922 Variable used exclusively for the case of external fields moved to a new module 
"extfields"; make.depend updated. Just a cleanup, nothing relevant.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13494 c92efa57-630b-4861-b058-cf58834340f0
 2017-05-06 15:17:19 +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
giannozz 3c5e774079 Misc changes for NAG compiler, by Samuel, plus make.depend update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12286 c92efa57-630b-4861-b058-cf58834340f0
 2016-04-06 16:41:55 +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
hsinyu 87f5c7fab7 EXX with Wannier functions in CPV and vc-cp calculations with reference cell in CPV added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11158 c92efa57-630b-4861-b058-cf58834340f0
 2014-09-11 20:10:57 +00:00
giannozz b792fd708b Added check on values of cosab, cosac, cosbc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10641 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-14 21:41:35 +00:00
giannozz 4bf4e885e1 There are two copies of nspin, one in electrons_base for CP and one in 
lsda_mod for PW! for TS, nspin is obtained from the charge density


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10638 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-12 21:01:15 +00:00
giannozz 6fbb3bc62d Tkatchenko-Scheffler in PW as well. Will likely need some more tweaking 
but it is already sort of working (courtesy of Simone Piccinin) 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10630 c92efa57-630b-4861-b058-cf58834340f0
 2013-12-02 16:02:21 +00:00
ccavazzoni eabe5f67fd - commit of the latest Axel patch 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10533 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-12 22:28:12 +00:00
giannozz 4338c04895 Fixes for more warnings (e.g. unitialized variables) by Axel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10526 c92efa57-630b-4861-b058-cf58834340f0
 2013-10-10 14:24:18 +00:00
giannozz 54e626cee1 Minor corrections to both documentation and code reading atomic positions 
and cell parameters. Deprecated ways of passing structural data clearly
marked as such.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9700 c92efa57-630b-4861-b058-cf58834340f0
 2012-12-12 11:02:15 +00:00
pizzi efb1aef9b6 Now also the cell parameters are printed in the units given in the input, as it was already happening for the atomic positions. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9662 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-23 10:09:30 +00:00
giannozz c3d8d62fff More paranoid checks: CELL_PARAMETER bohr or angstrom incompatible with 
specification of celldm or a


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9581 c92efa57-630b-4861-b058-cf58834340f0
 2012-10-25 19:56:02 +00:00
giannozz 436c072a70 Remove < and > character from input file section when writing pseudopotentials 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9415 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-10 06:04:36 +00:00
marsamos 31f09febfd added relax cell with constrained area for 2D systems 
contribution from Richards Charles Andrew,
Department of Physics, University of Pretoria
South Africa



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9410 c92efa57-630b-4861-b058-cf58834340f0
 2012-09-05 14:45:57 +00:00
giannozz 929e89efb2 celldm(1) is always set equal to alat, in order to prevent trouble in phonon 
calculations (notably using matydn/dynmat). This is a workaround: the ultimate
solution is to get rid of celldm everywhere except for reading pw.x input.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9389 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-28 15:36:14 +00:00
giannozz 9fbdae2b9c Definition of "iverbosity" made consistent between PW and CP (and with what 
the documentation says):
verbosity	iverbosity PW	CP
  'minimal'		0	-1
'default', 'low'	0	 0
  'mediumm'		1	 1
  'high'		1	 2
  'debug'		1	 3



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9110 c92efa57-630b-4861-b058-cf58834340f0
 2012-06-19 20:42:47 +00:00
dalcorso f9a7db0def Small cleanup of the saw function. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8888 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-14 08:13:58 +00:00
giannozz ee4dc429c4 Clarification on cell_dofree 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8810 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-21 21:56:51 +00:00
giannozz 2b1c3a67cf Variable cell_symmetry removed. There is still a problem with electric fields. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8072 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-11 07:06:07 +00:00
giannozz 884eb9dc05 Generation of crystal structure merged between CP and PW. Not sure it works 
in all combinations of possible cases. At least, it doesn't seem to be more
wrong than before. An undocumented option in CELL_PARAMETERS has been
documented, its behavior aligned with the expected behavior based on previous
documentation. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8063 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-08 15:44:00 +00:00
giannozz c9ef03d021 Verbosity control merged between PW and CP; removed undesired dependency of 
xc_vdw_DF on input_parameters


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8054 c92efa57-630b-4861-b058-cf58834340f0
 2011-08-06 08:43:02 +00:00
giannozz c1fcf62c60 CP can also recognize ibrav=-12 (untested) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7887 c92efa57-630b-4861-b058-cf58834340f0
 2011-06-16 20:02:13 +00:00
giannozz 6a87cc3fc1 Fixed bug added during recent changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7481 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-06 08:48:34 +00:00
giannozz f2b094c7dc Module cell_nose separated from cell_base and moved to CPV/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7477 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-04 11:16:35 +00:00
giannozz 2b7d346620 Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7476 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-04 11:12:39 +00:00
giannozz 022d2e6a93 More minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7462 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 16:59:53 +00:00
giannozz 2aa1b59f73 Version number updgraded to 4.3a 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7459 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 15:36:43 +00:00
giannozz 7af84b2e25 Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7458 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 15:23:48 +00:00
giannozz 5603993133 Primitive lattice vectors made uniform with PW: now they are stored, divided 
by alat, into global variable at(3,3). Local auxiliary vectors a1, a2, a3 are
introduced when convenient in order to reduce the number of changes. Beware
unexpected side effects.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7457 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 14:47:40 +00:00
giannozz bc3a13a0bc Duplicated global variables b1(3), b2(3), b3(3) merged into bg(3,3) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7452 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 14:04:06 +00:00
ccavazzoni 68701d64af - Fix in CP for units of input pressure. 
Input external pressure is in KBar and not in GPa like it was formerly in CP.
  Then from now on input value for variable "press" in cell namelist
  should be given in KBar like it is written on the documentation!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6964 c92efa57-630b-4861-b058-cf58834340f0
 2010-08-14 09:43:45 +00:00
giannozz f1334ea9de Variables in input_parameters should not be used during the calculation, 
but copied to internal variables. Documentation of "cell_dofree" aligned
with what it actually does. Tests and examples are missing.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6833 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-12 17:04:48 +00:00
dceresoli ffc1aaaad7 Feature request from Intel: constant volume variable cell relaxation 
(cell_dofree = 'shape'). (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6815 c92efa57-630b-4861-b058-cf58834340f0
 2010-06-04 15:43:06 +00:00
giannozz 905a09f7bd iOne more format increased (was too small for large cells) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6430 c92efa57-630b-4861-b058-cf58834340f0
 2010-02-17 16:45:43 +00:00
giannozz a3a39fc998 Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 
CMPLX is explicitly typed, blas/lapack are lowercase (consistently with
the convention: FORTRAN COMMANDS = uppercase, all the rest lowercase)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5789 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-01 14:26:46 +00:00
giannozz 2519c47136 Tabulators and unused variables removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5647 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-09 16:07:21 +00:00
degironc 92279bc69a Reformulation of the dipole and macroscopic electric field treatment in slab 
calculations using a unique saw(x) function (included in cell_base) in
all e-field related routines (energy, potential, forces, ..) and inclusion
of a macroscopic electronic dipole contribution in the mixing scheme.
This should solve charge sloshing problems that appeared with the prevous
version in metallic slabs.

Riccardo Sabatini and Stefano deGironcoli


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5627 c92efa57-630b-4861-b058-cf58834340f0
 2009-06-25 14:06:04 +00:00
giannozz 2e18fb63cf Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5115 c92efa57-630b-4861-b058-cf58834340f0
 2008-08-09 13:06:06 +00:00
cavazzon 1424a3adc4 - FPMD/CP merging of ions dynamics 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5109 c92efa57-630b-4861-b058-cf58834340f0
 2008-08-03 19:04:09 +00:00
cavazzon 7efa25636b - minor changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5088 c92efa57-630b-4861-b058-cf58834340f0
 2008-07-29 15:32:43 +00:00