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Author SHA1 Message Date
obm c122ffed47 1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters. 
I have splitted them and collected all in a module. Usual calls to newd is not changed, apart from necessity
to include the module, newq is the part I use for calculating response charge density.
2) Some gamma only additions to PH/dv_of_drho.f90 proved to be unnecessary, removing. I am still trying to
find an efficient/minimal impact way to cast this subroutine to use real instead of complex input.

As usual, I have tested before posting, however be sure to check before in your applications.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6322 c92efa57-630b-4861-b058-cf58834340f0
 2010-01-27 18:50:07 +00:00
giannozz 182874fc4e environment variable ESPRESSO_TMPDIR is caught by gipaw as well; I don't 
see any reason not to have the same behavior as the other codes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5875 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-31 18:56:25 +00:00
dceresoli 278d48d9d5 Workaround: NMR calculations when ibrav=0 and celldm(1) is small. 
Now it's perfect. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5848 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-14 16:10:25 +00:00
giannozz 5975a0d477 More of the same 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5803 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-03 08:15:09 +00:00
seitsonen 2130704503 Moved the initialisation of 'paw_recon[nsp]' into a new location where it 
is more logical and easier to catch errors. Thanks to error report from
Christos Gougoussis and Matteo Calandra (IMPMC, Paris).

       apsi = Ari P Seitsonen


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5393 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-09 17:01:29 +00:00
giannozz cc889cdc67 Forgotten one occurrence of "startingwfc" (apparently unused) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5180 c92efa57-630b-4861-b058-cf58834340f0
 2008-09-06 07:43:43 +00:00
seitsonen 2d04540126 Changed the format of output, USE-ONLY's up-dated, interpolation-by-splines 
introduced, ...

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4753 c92efa57-630b-4861-b058-cf58834340f0
 2008-03-22 14:10:41 +00:00
cavazzon c9fba4912e - cleanup, poolreduce replaced by mp_sum(...,inter_pool_comm) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4646 c92efa57-630b-4861-b058-cf58834340f0
 2008-01-23 17:27:20 +00:00
cavazzon 636712cef9 - scatter/gather like subroutines that act on fft grids, 
moved from PW/para.f90 to Modules/fft_base.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4614 c92efa57-630b-4861-b058-cf58834340f0
 2008-01-08 09:19:31 +00:00
giannozz efa75a8d99 More "calbec" cleanup - PLEASE TEST 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4531 c92efa57-630b-4861-b058-cf58834340f0
 2007-12-18 21:29:10 +00:00
ceresoli f5aa3dd234 Small changes after scf_type. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4477 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-26 11:29:18 +00:00
degironc ae8be06438 also the scf potential is defined using the scf_type. 
then call to v_of_r has been simplified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4442 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-18 20:25:11 +00:00
paulatto 4e96b9de36 All pseudopotential data required for PAW is now dynamically allocated inside the upf structure. Parameters ndmx and nbrx are no more ne 
cessary for PAW, the latter has been moved to GIPAW/gipaw_module.f90, as it is only used there.

Added a little trick to free some memory after the initialization is completed (only for parallel .and. PAW, but similar method could be
 used for US too; is it worth the hassle?)

Minor changes in paw_symmetrize (added parallel) and paw_newd.

LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4431 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-13 15:15:28 +00:00
ceresoli c61b12e331 paw.f90, init_paw_1.f90 and init_paw_2.f90 in PW/, moved to GIPAW/ 
and renamed (paw -> gipaw). This is to avoid misunderstandings with
the upcoming PAW implementation. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4403 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-06 15:15:49 +00:00
giannozz 4e55ebdfaa Redundant variable nlcc eliminated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4373 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-29 10:20:01 +00:00
giannozz a2f2848f92 More static arrays and dimensions removed: rho_at rho_atc natx nbndxx 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4365 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-24 15:36:52 +00:00
seitsonen 0f8940bd08 Calculation of the chemical shift due to the core electrons added; only 
tested on carbon atoms so far

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4352 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-18 13:21:54 +00:00
seitsonen 393172e86f - Fixed some parallellisation issues in 'g_tensor_crystal.f90' 
- Added a routine needed in 'Makefile'
 - Added one missing default value in 'gipaw_module.f90', 0th version
     of the routine for check symmetries incorporated
 - Minor change of variable in 'suscept_crystal.f90' (in order to be
     consistent with 'g_tensor_crystal.f90')

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4304 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-03 18:04:37 +00:00
ceresoli cb84f0dc10 GIPAW updated to comply with the new radial_grids module. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4185 c92efa57-630b-4861-b058-cf58834340f0
 2007-08-28 13:07:34 +00:00
ceresoli f0b214480d Small changes. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4024 c92efa57-630b-4861-b058-cf58834340f0
 2007-07-13 09:40:39 +00:00
seitsonen 52753349f5 Hyper-fine interactions implemented; seem to work for CN molecule. No 
extrapolation towards the origin included yet. EFG not tested

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3932 c92efa57-630b-4861-b058-cf58834340f0
 2007-05-10 12:27:45 +00:00
ceresoli a87a1a0016 isolve (diagonalization method) now in input. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3887 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-30 13:27:25 +00:00
ceresoli 4c0966cf16 Print total isotropic chemical shift. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3884 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-29 09:25:39 +00:00
ceresoli 57c583ecee Some I/O fixes (nwordwfc). (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3880 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-28 11:50:04 +00:00
ceresoli 9c268b5775 Finally got GIPAW working again! Actually, by working I mean "running" 
without producing garbage. Tomorrow I will check whether numbers are
coming out correct. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3860 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-19 13:48:57 +00:00
ceresoli 50d7de6418 Trying to stay up-to-date with the recent CVS changes. Gipaw compiles 
cleanly but doesn't not working at all!
I give up: I'm going in vacation for the next few days. (D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3814 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-23 15:32:08 +00:00
seitsonen f70b7dc57e Changed the data types in the PAW reconstruction; now there is one major 
data type for a species and an array to store this data for all species.
Seems to compile and run 'pw.x' correctly, some other problem in GIPAW/NMR...?

        apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3803 c92efa57-630b-4861-b058-cf58834340f0
 2007-02-21 16:54:18 +00:00
ceresoli 04eb28fd17 Forgot to broadcast spline_ps. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3719 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-25 14:18:36 +00:00
ceresoli 21f7d5ebca Splines are disabled by default, but now they are 
compiled in. Set spline_ps = .true. in the &system namelist.
(D.C.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3717 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-25 11:42:52 +00:00
ceresoli 32bc3ed173 Small ``cosmetic'' changes. (D.C.) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3714 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-25 09:45:09 +00:00
seitsonen c133bbd939 Moved nmr_macroscopic shape into the input 
apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3708 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-24 09:51:33 +00:00
seitsonen de86de708b - added EFG into the 'Makefile' and the main routine in 'gipaw_main.f90' 
- changed the name of main routine from 'do_efg()' into 'efg()', had to
    change the name of the array 'efg' into 'efg_total' as a consequence

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3691 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-18 14:22:48 +00:00
seitsonen 7bad4dc1d3 - Changed from 'c' to 'alpha' as the units 
- Cleaning up the code

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3681 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-17 14:37:20 +00:00
seitsonen 68a6fd0eb6 ------------------------------------------------------------------- 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3671 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-15 16:01:45 +00:00
seitsonen 180f6aea6b - changed all 'nmr_*' and 'magn_*' into 'gipaw_*' for all references to the 
main code
 - 'compute_sigma.f90' containts all the three components of the sigma
     tensor, thus the filename was changed

       apsi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3663 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-15 11:45:23 +00:00