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15669 Commits

Author SHA1 Message Date
Leonid Kahle c3a34ea7dc This commit resolves #128 by implementing the stochastic-velocity rescaling (SVR) thermostat into the dynamics module of PW. 
Additions have been made to PW/src/dynamics_module.f90, and to PW/src/input.f90 to allow for options svr (or SVR, or Svr) as ion_temperature (IONS card).
Furthermore, 2 functions were added to Modules/random_numbers.f90: the first function to calculate \sum_i R^2, where R is drawn from the normal distribution,
the second to draw a gamma-distributed random number.
No previous code was touched in this commit, only new functions and cases added.
I updated changelog and documentation.

TODO: future issue and commit, if needed, to implementent SVR to fcp.f90 and vcsmd.f90. Both should be fairly straightforward!
 2019-09-10 17:27:58 +01:00
Paolo Giannozzi 3655553c9c Minor changes 
1. parallelization on atoms in DFT-D2 made uniform with other cases
2. phonon check added: gamma_gama tricks and el-ph are incompatible
3. cleaning shell cleaned up
 2019-09-10 17:27:58 +01:00
giannozz 04dc9c89a7 Harmless bug in xsf files 
BEGIN_ was missing (but xcrysden wasn't complaining) - Courtesy Felix Mayr
 2019-09-10 17:27:58 +01:00
Zhenyu 224c7e2863 Update ld1_readin.f90 2019-09-10 17:27:58 +01:00
Zhenyu 725d86e2cf Update ld1_readin.f90 
default lgipaw_reconstruction value for PP generation
 2019-09-10 17:27:58 +01:00
Alberto Otero de la Roza 684c8a4dad do not multiply the at by alat in pw2critic.x 2019-09-10 17:27:58 +01:00
Samuel Ponce 6ffc53d08a Cleaning of readmat 2019-09-10 17:17:02 +01:00
Samuel Ponce 54f425aa8b Debug wrong type in readmat. 2019-09-10 17:17:02 +01:00
Samuel Ponce 0d856bfc5e Cleaning and debug with crystal ASR 2019-09-10 17:17:02 +01:00
Samuel Ponce 2d535b656a epw_base test 1-6 works. 
Tests with etf_mem 2 are failing at the moment.
 2019-09-10 17:17:02 +01:00
Samuel Ponce a48268031b Sumr cannot be put to 0 
Indeed one need to substract it for other q-points.
 2019-09-10 17:17:02 +01:00
Samuel Ponce 21e6460c93 Correction definition of non-symmorphic groups. 2019-09-10 17:17:02 +01:00
Samuel Ponce 57240d7054 epw_base/epw1.in passes in sequential and in para. 2019-09-10 17:17:02 +01:00
Samuel Ponce e5bd7fd675 Calculations goes to the end but problem with weights. 2019-09-10 17:17:02 +01:00
Samuel Ponce 1af62181bf Debug to pass test-suite 2019-09-10 17:17:02 +01:00
Samuel Ponce c8ade1cc9c Fix compilation 2019-09-10 17:17:36 +01:00
Samuel Ponce 6b4b3ca063 Cleaning (Roxana). 2019-09-10 17:17:02 +01:00
Samuel Ponce 9074b6b8e2 Cleaning of Wannier and Wigner. 2019-09-10 17:17:02 +01:00
Samuel Ponce 7b411aafdc Clean and update transport modules. 2019-09-10 17:17:02 +01:00
Samuel Ponce 55bbe35e59 Clean star and transport. 2019-09-10 17:17:02 +01:00
Samuel Ponce 0392d3f6d4 Cleaning wan2bloch + add automatically write_bvec 2019-09-10 17:17:02 +01:00
Samuel Ponce 1cfcbac0ea Cleaning of wan2bloch. 2019-09-10 17:17:31 +01:00
Samuel Ponce d628b7ec12 Move transportcom into elph2 2019-09-10 17:17:02 +01:00
Samuel Ponce c6e30e4015 Move system_mem_usage into low_lvl module 2019-09-10 17:17:02 +01:00
Samuel Ponce dda26a822b Add adapted citations at the end of the code. 2019-09-10 17:17:02 +01:00
Samuel Ponce a4888d32a6 Place set_nb in low_lvl module 2019-09-10 17:17:02 +01:00
Samuel Ponce 0de5829c03 Creation of a cumulant module. 2019-09-10 17:17:02 +01:00
Samuel Ponce dc629f3ef9 Create spectral function module. 2019-09-10 17:17:02 +01:00
Samuel Ponce 6b888076dc Creation of a self-energy module. 2019-09-10 17:17:02 +01:00
Samuel Ponce f66fc05f7e Cleaning of EPW. 2019-09-10 17:17:11 +01:00
Samuel Ponce 35e80c456d Remove ktokpmq file. 2019-09-10 17:17:02 +01:00
Samuel Ponce 5f0500ce69 Revert kfold 2019-09-10 17:17:02 +01:00
Samuel Ponce 23c3318147 Cleaning and restructuring. 2019-09-10 17:17:02 +01:00
Samuel Ponce 322b89e679 Modification of writing for transition prob 
and cleaning.
 2019-09-10 17:17:02 +01:00
Samuel Ponce 2d303c407b Cleaning of EPW. 2019-09-10 17:16:15 +01:00
Samuel Ponce b0845b872f Cleaning. 2019-09-10 16:31:31 +01:00
Samuel Ponce 226c207c53 Cleaning/Beautification. 2019-09-10 16:31:32 +01:00
Samuel Ponce eae6d5b17e Align with Github. 2019-09-10 16:31:31 +01:00
fabrizio22 2c48331909 Ford-PW part 8 2019-09-10 16:31:31 +01:00
fabrizio22 af38749288 Ford-PW part 7 2019-09-10 16:31:31 +01:00
fabrizio22 be857a6690 Ford-PW part 6 2019-09-10 16:31:31 +01:00
fabrizio22 d7a1dcfb4e Ford-PW part 5 2019-09-10 16:31:31 +01:00
giannozz e205f0bc76 Axis for case ibrav=-13 aligned to what is typically found in the literature 2019-09-10 16:31:31 +01:00
Paolo Giannozzi 8c4544ad4b Configure for PPC64 machines with Linux and new xlf compiler should not set 
-D__XLF unless xlf is actually used
 2019-09-10 16:31:31 +01:00
fabrizio22 ff6c94ea2e benchmark_libxc test program updated with GGA derivatives 2019-09-10 16:31:31 +01:00
fabrizio22 99a963060d PHonon with GGA-libxc included 2019-09-10 16:31:31 +01:00
fabrizio22 9988892143 Some fixes for PHonon with LDA-libxc 2019-09-10 16:31:31 +01:00
Pietro 9be005bada Fixed CUDA Runtime value conversion in get_device_props.py 2019-09-10 16:31:31 +01:00
giannozz 009e67c5ca xlf porting 
Misc changes to make QE run with ppc64 machines, linux and xlf:
call flush(*) replaced by standard (?) command flush(*)
getpid #define-d as integer for xlf
configure (partially) updated, sets -d__XLF
 2019-08-22 15:42:49 +02:00
giannozz 80df9ef306 Merge branch 'develop' into 'develop' 
Cuda detection was placed in the wrong position.

See merge request QEF/q-e!569
 2019-08-22 13:27:33 +00:00