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Merge branch 'ZG1' into 'develop' 

CMake for ZG and testsuite

See merge request epw/q-e!53
This commit is contained in:
Hyungjun Lee 2021-07-14 14:56:13 +00:00
parent 1ad80f1f84 f230afcc05
commit fe2fa06125
3 changed files with 56 additions and 46 deletions
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44
EPW/CMakeLists.txt
View File

@ -77,17 +77,57 @@ target_link_libraries(qe_epw_exe PRIVATE qe_modules qe_pw qe_fftx qe_epw qe_upfl
###########################################################
# ZG.x
###########################################################
set(sources ZG_displacement/src/ZG.f90)
set(sources ZG/src/ZG.f90)
qe_add_executable(qe_zg_exe ${sources})
set_target_properties(qe_zg_exe PROPERTIES OUTPUT_NAME ZG.x)
target_link_libraries(qe_zg_exe PRIVATE qe_modules qe_pw qe_phonon_ph qe_lr_modules qe_lapack)
###########################################################
# disca.x
###########################################################
set(sources ZG/src/disca.f90)
qe_add_executable(qe_zg_disca_exe ${sources})
set_target_properties(qe_zg_disca_exe PROPERTIES OUTPUT_NAME disca.x)
target_link_libraries(qe_zg_disca_exe PRIVATE qe_modules qe_pw qe_phonon_ph qe_lr_modules qe_lapack)
###########################################################
# pp_disca.x
###########################################################
set(sources ZG/src/pp_disca.f90)
qe_add_executable(qe_zg_pp_disca_exe ${sources})
set_target_properties(qe_zg_pp_disca_exe PROPERTIES OUTPUT_NAME pp_disca.x)
target_link_libraries(qe_zg_pp_disca_exe PRIVATE qe_modules qe_lr_modules qe_lapack)
###########################################################
# bands_unfold.x
###########################################################
set(src_bands_unfold_x ZG/src/bands_unfold.f90)
qe_add_executable(qe_zg_bands_unfold_exe ${sources})
set_target_properties(qe_zg_bands_unfold_exe PROPERTIES OUTPUT_NAME bands_unfold.x)
target_link_libraries(qe_zg_bands_unfold_exe PRIVATE qe_pw qe_modules qe_pp qe_upflib)
###########################################################
# pp_spctrlfn.x
###########################################################
set(sources ZG/src/pp_spctrlfn.f90)
qe_add_executable(qe_zg_pp_spctrlfn_exe ${sources})
set_target_properties(qe_zg_pp_spctrlfn_exe PROPERTIES OUTPUT_NAME pp_spctrlfn.x)
target_link_libraries(qe_zg_pp_spctrlfn_exe PRIVATE qe_modules qe_lr_modules qe_lapack)
###########################################################
# epsilon_Gaus.x
###########################################################
set(src_epsilon_Gaus_x ZG/src/epsilon_Gaus.f90)
qe_add_executable(qe_zg_epsilon_Gaus_exe ${sources})
set_target_properties(qe_zg_epsilon_Gaus_exe PROPERTIES OUTPUT_NAME epsilon_Gaus.x)
target_link_libraries(qe_zg_epsilon_Gaus_exe PRIVATE qe_pw qe_modules qe_pp qe_upflib)
###########################################################
qe_install_targets(
# Libraries
qe_epw
# Exacutables
qe_epw_exe qe_zg_exe)
qe_epw_exe qe_zg_exe qe_zg_disca_exe qe_zg_pp_disca_exe qe_zg_bands_unfold_exe qe_zg_pp_spctrlfn_exe qe_zg_epsilon_Gaus_exe)
install(PROGRAMS bin/pp.py TYPE BIN RENAME epw_pp.py)

11
test-suite/run-zg.sh
View File

@ -14,9 +14,14 @@ else
unset PARA_PREFIX
fi
echo "Running ZG ..."
echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ZG.x -input $1 > $2 2> $3"
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ZG.x -input $1 > $2 2> $3
echo $0" "$@
if [[ "$1" == "0" ]]
then
echo "Running ZG ..."
echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ZG.x -input $1 > $2 2> $3"
${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/ZG.x -input $1 > $2 2> $3
fi
#
if [[ -e CRASH ]]
then
cat $2

47
test-suite/zg_conf/zg.in
View File

@ -1,43 +1,8 @@
&input
asr='simple', amass(1)=28.0855,
flfrc='si.10_10_10.fc', q_in_cryst_coord = .true., q_in_band_form = .true.
ZG_conf = .true., dimx = 4, dimy=4, dimz = 4, atm_zg(1) = 'Si', synch =.true.,
error_thresh = 0.02, T = 0.00, incl_qA = .false.
flfrc='si.10_10_10.fc',
asr='simple', amass(1)=28.0855, atm_zg(1) = 'Si',
T = 0.00,
dim1 = 4, dim2 = 4, dim3 = 4,
synch =.true., error_thresh = 0.02,
incl_qA = .false.
/
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