Leonid Kahle
c3a34ea7dc
This commit resolves #128 by implementing the stochastic-velocity rescaling (SVR) thermostat into the dynamics module of PW.
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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
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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
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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
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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.
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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
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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
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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
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-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
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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'
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Cuda detection was placed in the wrong position.
See merge request QEF/q-e!569
2019-08-22 13:27:33 +00:00