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Merge branch 'develop' into 'develop' 

updated: test-suit/epw_super and test-suit/Makefile/epw

See merge request QEF/q-e!1071
This commit is contained in:
Samuel Poncé 2020-08-21 12:40:13 +00:00
parent b6239ad99d 4c2b4e2c6e
commit 3eb05c5bb0
8 changed files with 21 additions and 48 deletions
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6
EPW/src/supercond.f90
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@ -473,9 +473,9 @@
lambda_pairs(:) = zero
ENDIF
!
WRITE(stdout, '(5x, a13, f21.7, a18, f21.7)') 'lambda_max = ', MAXVAL(lambda_max(:)), &
' lambda_k_max = ', MAXVAL(lambda_k(:, :))
WRITE(stdout, '(a)') ' '
!WRITE(stdout, '(5x, a13, f21.7, a18, f21.7)') 'lambda_max = ', MAXVAL(lambda_max(:)), &
! ' lambda_k_max = ', MAXVAL(lambda_k(:, :))
!WRITE(stdout, '(a)') ' '
!
lambda_k(:, :) = zero
DO ik = lower_bnd, upper_bnd

40
test-suite/Makefile
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@ -162,31 +162,27 @@ clean:
hp_*/*HubbardV* hp_*/*mix* hp_*/*parameters.out
# Cleaning EPW final files
@rm -rf epw_*/_ph0 epw_*/*.save epw_*/*.wfc* epw_*/*.dyn* \
epw_*/*.qdos_25.00 epw_*/*.P epw_*/*.freq epw_*/*.wout \
epw_*/*.fmt epw_*/*.epmat_wanep epw_*/*.kgmap epw_*/*.egnv epw_*/*.ikmap \
epw_*/*.nnkp epw_*/*.imag_iso_25.00 epw_*/*.pade_iso_25.00 epw_*/*.epmatwp* \
epw_*/*.acon_iso_25.00 epw_*/*.crystal.fmt epw_*/*.a2f_iso epw_*/*.ephmat* \
epw_*/*.kmap epw_*/*.lambda_k_pairs epw_*/*.ukk epw_*/*.imag_aniso_25.00 \
epw_*/*.pade_aniso_gap0_25.00 epw_*/*.win epw_*/*.imag_aniso_gap0_25.00 \
epw_*/*.chk epw_*/*.phdos_proj epw_*/*.a2f_proj epw_*/*.imag_aniso_gap_FS_25.00 \
epw_*/*.epmatwp epw_*/*.phdos epw_*/*.epwane epw_*/*.ephmat \
epw_*/*.fmt epw_*/*.H epw_*/*.epb* epw_*/*self epw_*/*.a2f epw_*/*.01 \
epw_*/*.qdos_* epw_*/*.P epw_*/*.wout epw_*/*.fmt epw_*/*.pade* \
epw_*/*.epmat_wanep epw_*/*.kgmap epw_*/*.nnkp epw_*/*.epmatwp* \
epw_*/*.acon_iso_* epw_*/*.a2f* epw_*/*.phdos* \
epw_*/*.kmap epw_*/*.lambda_k_pairs epw_*/*.ukk epw_*/*.imag_aniso* \
epw_*/*.win epw_*/*.imag_iso* epw_*/*.chk epw_*/*.freq \
epw_*/*.epmatwp epw_*/*.epwane epw_*/*.ephmat epw_*/epsilon2* \
epw_*/*.H epw_*/*.epb* epw_*/*self epw_*/*.res* epw_*/*.01 \
epw_*/*.kpt epw_*/*.gnu epw_*/*.eig epw_*/*.lambda_FS epw_*/*.sigma_restart* \
epw_*/specfun.phon epw_*/specfun_sup.phon epw_*/*.tau_restart* \
epw_*/*_elcond_* epw_*/fort.* epw_*/decay.* epw_*/scattering_rate* \
epw_*/*.fc.* epw_*/*_band.dat epw_*/*F_restart* epw_*/*F_restart_CB* \
epw_*/*.mmn epw_*/*.epmatkq* epw_*/*.epmatkqcb* epw_*/sparse* \
epw_*/*.Fin_restart* epw_*/*.Fin_restartcb* epw_*/*.acon_iso_* \
epw_*/*.imag_aniso* epw_*/*.imag_iso* epw_*/*.pade_* epw_*/*qdos_* \
epw_*/epsilon2_indabs.dat epw_*/epsilon2_indabs_lorenz.dat \
epw_mob_ibte_sym/save epw_*/*.bvec epw_*/*.fc epw_*/*.xml epw_*/*.labelinfo.dat \
epw_mob_ibte/save epw_mob/save epw_*/Fepmatkq1 epw_*/Fepmatkqcb1 epw_*/Fsparse \
epw_*/Fsparsecb epw_*/inv_taucb_tmp epw_*/inv_tau_tmp epw_mob_polar/save \
epw_base/*.cube
epw_*/specfun* epw_*/linewidth.* epw_*/*.tau_restart* epw_*/lambda.phself* \
epw_*/*_elcond_* epw_*/fort.* epw_*/decay.* epw_*/scattering_rate* \
epw_*/*.fc.* epw_*/*_band.dat epw_*/*F_restart* epw_*/*F_restart_CB* \
epw_*/*.mmn epw_*/*.epmatkq* epw_*/*.epmatkqcb* epw_*/sparse* \
epw_*/*.Fin_restart* epw_*/*.Fin_restartcb* epw_*/*.acon_iso_* \
epw_*/*.bvec epw_*/*.fc epw_*/*.xml epw_*/*.labelinfo.dat \
epw_*/Fepmatkq1 epw_*/Fepmatkqcb1 epw_*/Fsparse epw_*/Fsparsecb \
epw_*/inv_taucb_tmp epw_*/inv_tau_tmp epw_*/*.cube epw_*/EPW.bib
# Special cases for EPW
@rm -rf epw_base/save epw_super/save epw_pl/save/ epw_polar/save/ \
epw_trev/save epw_trev_uspp/save epw_trev_paw/save
epw_trev/save epw_trev_uspp/save epw_trev_paw/save \
epw_mob/save epw_mob_ibte/save epw_mob_ibte_sym/save epw_mob_polar/save
@rm -f userconfig

2
test-suite/epw_super/benchmark.out.git.inp=epw1.in.args=3
View File

@ -476,8 +476,6 @@
Finish reading .ephmat files
lambda_max = 126.3963398 lambda_k_max = 3.2058367
Finish reading a2f file

2
test-suite/epw_super/benchmark.out.git.inp=epw2.in.args=3
View File

@ -471,8 +471,6 @@
Finish reading .ephmat files
lambda_max = 126.3963398 lambda_k_max = 3.2058367
Electron-phonon coupling strength = 0.8715331
Estimated Allen-Dynes Tc = 26.410306 K for muc = 0.16000

2
test-suite/epw_super/benchmark.out.git.inp=epw3.in.args=3
View File

@ -184,8 +184,6 @@
Finish reading .ephmat files
lambda_max = 126.3963398 lambda_k_max = 3.2058367
Electron-phonon coupling strength = 0.8715331
Estimated Allen-Dynes Tc = 26.410306 K for muc = 0.16000

2
test-suite/epw_super/benchmark.out.git.inp=epw4.in.args=3
View File

@ -122,8 +122,6 @@
Finish reading .ephmat files
lambda_max = 126.3963398 lambda_k_max = 3.2058367
Electron-phonon coupling strength = 0.8715331
Estimated Allen-Dynes Tc = 26.410306 K for muc = 0.16000

13
test-suite/extract-epw.sh
View File

@ -60,8 +60,6 @@ lam_tr=`grep " lambda_tr :" $fname | awk '{print $3}'`
logavg=`grep " logavg =" $fname | awk '{print $3}'`
l_a2f=`grep "l_a2f =" $fname | awk '{print $6}'`
efm=`grep "at Ef=" $fname | awk '{print $8}'`
lam_max=`grep "lambda_max =" $fname | awk '{print $3}'`
lam_kmax=`grep "lambda_k_max =" $fname | awk '{print $6}'`
elph=`grep "Electron-phonon coupling strength =" $fname | awk '{print $5}'`
allDyn=`grep "Estimated Allen-Dynes Tc =" $fname | awk '{print $5}'`
bcsgap=`grep "Estimated BCS superconducting gap =" $fname | awk '{print $6}'`
@ -81,17 +79,6 @@ if test "$efm" != ""; then
for x in $efm; do echo $x; done
fi
if test "$lam_max" != ""; then
echo lam_max
echo $lam_max
fi
if test "$lam_kmax" != ""; then
echo lam_kmax
echo $lam_kmax
fi
if test "$elph" != ""; then
echo elph
echo $elph

2
test-suite/userconfig.tmp
View File

@ -109,8 +109,6 @@ tolerance = ( (1.0e-6, 5.0e-3, 'e1'),
(2.0e-5, 6.0e-3, 'logavg'),
(1.0e-2, 9.9e-3, 'l_a2f'),
(1.0e-5, 1.0e-5, 'efm'),
(8.0e-2, 1.0e-3, 'lam_max'),
(5.0e-3, 1.0e-3, 'lam_kmax'),
(5.0e-4, 5.0e-4, 'elph'),
(2.0e-2, 5.0e-4, 'allDyn'),
(2.0e-3, 5.0e-4, 'pi'),