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21 Commits

Author SHA1 Message Date
fabrizio22 0a3b758b9d compatibility for np variable with libxc v>4.3.4 2020-07-16 11:09:36 +02:00
fabrizio22 ac97e0da5d mods for compatibility with libxc5.0.0 2020-07-16 11:09:36 +02:00
fabrizio22 9c29a19c82 lxcf03 conversion - xc derivatives 2020-07-16 11:09:36 +02:00
fabrizio22 6a698b46fc Two fixes in xc derivative 2020-04-23 18:10:10 +02:00
Fabrizio Ferrari ae34f5701b small fix in derivative of XC 2020-04-18 20:58:12 +00:00
Pietro Delugas 3bc5afc6a9 reactivating omp loops in Modules/dmxc_drivers 
to solve the issue it was sufficient to declare share the  loop length
 2019-12-11 15:45:33 +01:00
Pietro Delugas b6f822ec55 removing not working omp loop in dmx_drivers 
and removing implicit allocations not the cause of the issue though ...
 2019-12-09 13:52:45 +01:00
Pietro Delugas 3912e1ad94 setting private some variables in omp do loops 
(use "git reset HEAD <file>..." to unstage)

	modified:   dmxc_drivers.f90
 2019-12-06 14:02:10 +01:00
giannozz 2eda5332f0 Merge branch 'vxc-gpu-friendly' into 'develop' 
GPU friendly version of XC functionals

See merge request QEF/q-e!655
 2019-12-01 20:51:16 +00:00
Fabrizio Ferrari 934cac27cf A fix for the zeta threshold in the derivative of LDA xc 2019-11-28 14:08:56 +00:00
Pietro Bonfa 28f02b9bd0 Small changes in xc functionals to make autogeneration of GPU code (with a trivial directive based syntax) possible 2019-11-19 14:30:26 +01:00
fabrizio22 48c399140a Some fixes for PHonon with LDA-libxc 2019-08-22 12:19:08 +02:00
Paolo Giannozzi 3143fe1f3f Missing initialization of arrays used in computation of dV_xc/d\rho might 
cause strange crashes in spin-polarized phonon calculations.
In spite of a recent extensive review, the phonon makefile did not have all
needed dependencies in place: changes to Modules/ were ignored by "make ph"
 2019-07-16 16:48:55 +00:00
fabrizio22 91c8ec1c4f some minor adjustments 2019-06-25 18:14:49 +02:00
fabrizio22 48ef4e0f01 init_xc removed and some clean-up 2019-06-25 14:44:26 +02:00
Paolo Giannozzi 0b064ba93d Fix to recent commit, breaking EPW (on the behalf of Fabrizio) 2019-06-11 11:59:20 +02:00
Fabrizio Ferrari dfddf86119 init_xc removed except in funct.f90 and other adjustments 2019-06-10 16:00:23 +00:00
Fabrizio Ferrari 9a5bc8d5a8 GGA vectorized and libxc functionals included 2019-06-04 07:26:24 +00:00
fabrizio22 5e5884bf6a master updated 2019-05-08 12:08:43 +02:00
fabrizio22 d2869239e3 minor fixes in dmxc_drivers 2019-03-11 16:03:34 +01:00
fabrizio22 d6917bb0bc dmxc routines extracted from funct 2019-03-11 12:55:50 +01:00