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giannozz dea199b670 Slight change to vdw4.in test (remove randomization of initial wavefunctions) 
in order to make its results, notably the final volume, more stable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13896 c92efa57-630b-4861-b058-cf58834340f0
 		2017-10-05 07:40:42 +00:00
..
cp_h2o Updated reference test-suite (PW and CP only) 2017-03-03 00:04:22 +00:00
cp_o2 Updated reference test-suite (PW and CP only) 2017-03-03 00:04:22 +00:00
cp_si Updated reference test-suite (PW and CP only) 2017-03-03 00:04:22 +00:00
cp_sio2 Updated reference test-suite (PW and CP only) 2017-03-03 00:04:22 +00:00
epw_base Removal of the weights in the input of EPW 2017-09-05 09:02:20 +00:00
epw_metal Removal of the weights in the input of EPW 2017-09-05 09:02:20 +00:00
epw_pl Removal of the weights in the input of EPW 2017-09-05 09:02:20 +00:00
epw_polar Removal of the weights in the input of EPW 2017-09-05 09:02:20 +00:00
epw_soc Removal of the weights in the input of EPW 2017-09-05 09:02:20 +00:00
epw_super Removal of the weights in the input of EPW 2017-09-05 09:02:20 +00:00
epw_trev Removal of the weights in the input of EPW 2017-09-05 09:02:20 +00:00
noexe_langevin Langevin test renamed so that it is not run by default 2017-05-16 12:28:54 +00:00
ph_base Phonon test already present in test-suite is activated by make run-tests-ph-* 2017-05-16 14:49:23 +00:00
ph_metal Addition of a PH test for Al (metals) + q2r + matdyn + lambda 2017-07-25 10:29:02 +00:00
pw_atom In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_b3lyp In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_berry In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_cluster In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_dft In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_dipole In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_electric In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_eval In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_gau-pbe In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_hse In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_lattice-ibrav In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_lda+U In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_lsda In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_md In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_metaGGA In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_metal In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_noncolin In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_pawatom In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_pbe In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_plugins In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_relax In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_scf In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_spinorbit In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_uspp Small change in threshold to prevent additional iteration due to numerical noise 2017-09-10 19:52:49 +00:00
pw_vc-relax In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
pw_vdw Slight change to vdw4.in test (remove randomization of initial wavefunctions) 2017-10-05 07:40:42 +00:00
pw_xdm In the definition of PBE and PBE-like functionals, several constants were 2017-07-12 08:26:45 +00:00
tddfpt_CH4 Modifications of test-suite to accomodate TDDFPT 2017-01-10 16:33:57 +00:00
tddfpt_eels-si Modifications of test-suite to accomodate TDDFPT 2017-01-10 16:33:57 +00:00
testcode testcode doesn't work with python3 (Pietro Bonfa') 2017-09-14 13:32:53 +00:00
xsd_pw Add XSD validation as part of test-suite 2016-10-29 14:47:48 +00:00
ENVIRONMENT MAJOR restructuring of the FFTXlib library 2017-08-01 20:31:02 +00:00
Makefile Fix extract script for pw for relaxation 2017-10-03 10:47:20 +00:00
README Fixing headers 2017-02-18 18:51:07 +00:00
check_pseudo.sh Home-made definition of C_POINTER, used by FFTW, replaced by standard 2017-07-15 14:24:22 +00:00
extract-cp.x Additional tabs creating troubles... 2017-02-19 00:05:55 +00:00
extract-epw.x Update of some reference for the new format. 2017-07-25 12:50:37 +00:00
extract-ph.x Patch by Martin Schlipd to prevent bogus test failure in case of 2017-09-11 15:33:32 +00:00
extract-pw.x Fix extract script for pw for relaxation 2017-10-03 10:47:20 +00:00
extract-tddfpt.x Additional tabs creating troubles... 2017-02-19 00:05:55 +00:00
jobconfig The definition of the reduced-cutoff grid for EXX wasn't completely correct 2017-09-10 08:49:10 +00:00
run-cp.sh add a PARA_POSTFIX to run-cp.sh so that different parallelization 2017-08-08 21:33:33 +00:00
run-epw.sh Additional tabs creating troubles... 2017-02-19 00:05:55 +00:00
run-ph.sh Minor test-suite changes: 2017-08-19 12:45:56 +00:00
run-pw.sh Minor test-suite changes: 2017-08-19 12:45:56 +00:00
run-tddfpt.sh Additional tabs creating troubles... 2017-02-19 00:05:55 +00:00
userconfig.tmp Fix extract script for pw for relaxation 2017-10-03 10:47:20 +00:00
validate_xsd_pw.py Add XSD validation as part of test-suite 2016-10-29 14:47:48 +00:00

README 

# Copyright (C) 2001 Quantum ESPRESSO                                                                                 #
# This program is free software; you can redistribute it and/or                                                       # modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation; either version 2                                                      # of the License. See the file `License' in the root directory
# of the present distribution.

TEST-SUITE  v6.1
------------------

Type 'make' for the list of possible options. Currently only PW, CP and EPW
are supported.

'make compare' compare the latest run of tests (SERIAL or PARALLEl) and 
redirect the output to a file called "out.XXX.`date +%Y%m%d_%H%M%S`" 
'XXX' is replaced by the name of the package ('PW', 'CP', 'EPW')

Clean all test files and leave only benchmark reference via 'make clean'
command



REFERENCE OUTPUTS
-----------------

All reference outputs have been computed using GCC 4.8.5

The following configure options have been used:

./configure --enable-openmp --disable-parallel --with-netlib

DFLAGS         = -D__OPENMP -D__GFORTRAN -D__STD_F95 -D__FFTW
CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) -x f95-cpp-input -fopenmp
FFLAGS         = -O3 -g -fopenmp
FFLAGS_NOOPT   = -O0 -g
LD             = gfortran
LDFLAGS        = -g -pthread -fopenmp


During execution:

OMP_NUM_THREADS = 4