diff --git a/Makefile b/Makefile index a68893f0f..c1cb7c32d 100644 --- a/Makefile +++ b/Makefile @@ -127,8 +127,8 @@ epw: phlibs cd ../bin; ln -fs ../EPW/bin/epw.x . ); fi all_currents: - if test -d energy_current ; then \ - ( cd energy_current ; $(MAKE) all || exit 1; ) ; fi + if test -d QEHeat ; then \ + ( cd QEHeat ; $(MAKE) all || exit 1; ) ; fi travis : pwall epw if test -d test-suite ; then \ diff --git a/energy_current/Doc/INPUT_ALL_CURRENTS.def b/QEHeat/Doc/INPUT_ALL_CURRENTS.def similarity index 99% rename from energy_current/Doc/INPUT_ALL_CURRENTS.def rename to QEHeat/Doc/INPUT_ALL_CURRENTS.def index 5c4a6482b..20d32f843 100644 --- a/energy_current/Doc/INPUT_ALL_CURRENTS.def +++ b/QEHeat/Doc/INPUT_ALL_CURRENTS.def @@ -1,4 +1,4 @@ -input_description -distribution {Quantum Espresso} -package energy_current -program all_currents.x { +input_description -distribution {Quantum Espresso} -package QEHeat -program all_currents.x { toc {} diff --git a/energy_current/Doc/INPUT_ALL_CURRENTS.html b/QEHeat/Doc/INPUT_ALL_CURRENTS.html similarity index 99% rename from energy_current/Doc/INPUT_ALL_CURRENTS.html rename to QEHeat/Doc/INPUT_ALL_CURRENTS.html index 34cad9e37..666dd31d2 100644 --- a/energy_current/Doc/INPUT_ALL_CURRENTS.html +++ b/QEHeat/Doc/INPUT_ALL_CURRENTS.html @@ -46,7 +46,7 @@

Input File Description

Program: - all_currents.x / energy_current / Quantum Espresso (version: git) + all_currents.x / QEHeat / Quantum Espresso (version: git)

@@ -554,7 +554,7 @@ You may want to specify startingwfc = 'random' in the ELECTRONS namelist. - This file has been created by helpdoc utility on Thu Jan 14 16:17:57 CET 2021. + This file has been created by helpdoc utility on Thu May 20 22:37:18 CEST 2021. diff --git a/energy_current/Doc/INPUT_ALL_CURRENTS.txt b/QEHeat/Doc/INPUT_ALL_CURRENTS.txt similarity index 99% rename from energy_current/Doc/INPUT_ALL_CURRENTS.txt rename to QEHeat/Doc/INPUT_ALL_CURRENTS.txt index 6e8fada37..df07e0094 100644 --- a/energy_current/Doc/INPUT_ALL_CURRENTS.txt +++ b/QEHeat/Doc/INPUT_ALL_CURRENTS.txt @@ -3,7 +3,7 @@ ------------------------------------------------------------------------ INPUT FILE DESCRIPTION -Program: all_currents.x / energy_current / Quantum Espresso (version: git) +Program: all_currents.x / QEHeat / Quantum Espresso (version: git) ------------------------------------------------------------------------ @@ -342,4 +342,4 @@ NAMELIST: &ENERGY_CURRENT ===END OF NAMELIST====================================================== -This file has been created by helpdoc utility on Thu Jan 14 16:17:56 CET 2021 +This file has been created by helpdoc utility on Thu May 20 22:37:18 CEST 2021 diff --git a/energy_current/Doc/INPUT_ALL_CURRENTS.xml b/QEHeat/Doc/INPUT_ALL_CURRENTS.xml similarity index 99% rename from energy_current/Doc/INPUT_ALL_CURRENTS.xml rename to QEHeat/Doc/INPUT_ALL_CURRENTS.xml index add747b78..e69ba3c6a 100644 --- a/energy_current/Doc/INPUT_ALL_CURRENTS.xml +++ b/QEHeat/Doc/INPUT_ALL_CURRENTS.xml @@ -2,7 +2,7 @@ - + diff --git a/energy_current/Doc/Makefile b/QEHeat/Doc/Makefile similarity index 100% rename from energy_current/Doc/Makefile rename to QEHeat/Doc/Makefile diff --git a/energy_current/Doc/input_xx.xsl b/QEHeat/Doc/input_xx.xsl similarity index 100% rename from energy_current/Doc/input_xx.xsl rename to QEHeat/Doc/input_xx.xsl diff --git a/energy_current/Makefile b/QEHeat/Makefile similarity index 88% rename from energy_current/Makefile rename to QEHeat/Makefile index c1091238b..0d6e42ae2 100644 --- a/energy_current/Makefile +++ b/QEHeat/Makefile @@ -1,4 +1,4 @@ -# Makefile for energy_current +# Makefile for QEHeat sinclude ../make.inc default: all diff --git a/energy_current/README b/QEHeat/README similarity index 100% rename from energy_current/README rename to QEHeat/README diff --git a/energy_current/examples/README.md b/QEHeat/examples/README.md similarity index 100% rename from energy_current/examples/README.md rename to QEHeat/examples/README.md diff --git a/energy_current/examples/example_H2O_trajectory/input b/QEHeat/examples/example_H2O_trajectory/input similarity index 100% rename from energy_current/examples/example_H2O_trajectory/input rename to QEHeat/examples/example_H2O_trajectory/input diff --git a/energy_current/examples/example_H2O_trajectory/reference/current_hz b/QEHeat/examples/example_H2O_trajectory/reference/current_hz similarity index 100% rename from energy_current/examples/example_H2O_trajectory/reference/current_hz rename to QEHeat/examples/example_H2O_trajectory/reference/current_hz diff --git a/energy_current/examples/example_H2O_trajectory/reference/current_hz.dat b/QEHeat/examples/example_H2O_trajectory/reference/current_hz.dat similarity index 100% rename from energy_current/examples/example_H2O_trajectory/reference/current_hz.dat rename to QEHeat/examples/example_H2O_trajectory/reference/current_hz.dat diff --git a/energy_current/examples/example_H2O_trajectory/reference/output b/QEHeat/examples/example_H2O_trajectory/reference/output similarity index 100% rename from energy_current/examples/example_H2O_trajectory/reference/output rename to QEHeat/examples/example_H2O_trajectory/reference/output diff --git a/energy_current/examples/example_H2O_trajectory/run_example.sh b/QEHeat/examples/example_H2O_trajectory/run_example.sh similarity index 100% rename from energy_current/examples/example_H2O_trajectory/run_example.sh rename to QEHeat/examples/example_H2O_trajectory/run_example.sh diff --git a/energy_current/examples/example_H2O_trajectory/traj.pos b/QEHeat/examples/example_H2O_trajectory/traj.pos similarity index 100% rename from energy_current/examples/example_H2O_trajectory/traj.pos rename to QEHeat/examples/example_H2O_trajectory/traj.pos diff --git a/energy_current/examples/example_H2O_trajectory/traj.vel b/QEHeat/examples/example_H2O_trajectory/traj.vel similarity index 100% rename from energy_current/examples/example_H2O_trajectory/traj.vel rename to QEHeat/examples/example_H2O_trajectory/traj.vel diff --git a/energy_current/examples/example_SiO2_single/input_energycurrent b/QEHeat/examples/example_SiO2_single/input_energycurrent similarity index 100% rename from energy_current/examples/example_SiO2_single/input_energycurrent rename to QEHeat/examples/example_SiO2_single/input_energycurrent diff --git a/energy_current/examples/example_SiO2_single/reference/current_hz b/QEHeat/examples/example_SiO2_single/reference/current_hz similarity index 100% rename from energy_current/examples/example_SiO2_single/reference/current_hz rename to QEHeat/examples/example_SiO2_single/reference/current_hz diff --git a/energy_current/examples/example_SiO2_single/reference/current_hz.dat b/QEHeat/examples/example_SiO2_single/reference/current_hz.dat similarity index 100% rename from energy_current/examples/example_SiO2_single/reference/current_hz.dat rename to QEHeat/examples/example_SiO2_single/reference/current_hz.dat diff --git a/energy_current/examples/example_SiO2_single/reference/output_energycurrent b/QEHeat/examples/example_SiO2_single/reference/output_energycurrent similarity index 100% rename from energy_current/examples/example_SiO2_single/reference/output_energycurrent rename to QEHeat/examples/example_SiO2_single/reference/output_energycurrent diff --git a/energy_current/examples/example_SiO2_single/run_example.sh b/QEHeat/examples/example_SiO2_single/run_example.sh similarity index 100% rename from energy_current/examples/example_SiO2_single/run_example.sh rename to QEHeat/examples/example_SiO2_single/run_example.sh diff --git a/energy_current/examples/example_small_H20_trajectory/input_all_currents b/QEHeat/examples/example_small_H20_trajectory/input_all_currents similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/input_all_currents rename to QEHeat/examples/example_small_H20_trajectory/input_all_currents diff --git a/energy_current/examples/example_small_H20_trajectory/input_cp b/QEHeat/examples/example_small_H20_trajectory/input_cp similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/input_cp rename to QEHeat/examples/example_small_H20_trajectory/input_cp diff --git a/energy_current/examples/example_small_H20_trajectory/reference/current_hz b/QEHeat/examples/example_small_H20_trajectory/reference/current_hz similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/current_hz rename to QEHeat/examples/example_small_H20_trajectory/reference/current_hz diff --git a/energy_current/examples/example_small_H20_trajectory/reference/current_hz.dat b/QEHeat/examples/example_small_H20_trajectory/reference/current_hz.dat similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/current_hz.dat rename to QEHeat/examples/example_small_H20_trajectory/reference/current_hz.dat diff --git a/energy_current/examples/example_small_H20_trajectory/reference/out_all_currents b/QEHeat/examples/example_small_H20_trajectory/reference/out_all_currents similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/out_all_currents rename to QEHeat/examples/example_small_H20_trajectory/reference/out_all_currents diff --git a/energy_current/examples/example_small_H20_trajectory/reference/out_cp b/QEHeat/examples/example_small_H20_trajectory/reference/out_cp similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/out_cp rename to QEHeat/examples/example_small_H20_trajectory/reference/out_cp diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.0_0 b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.0_0 similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.0_0 rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.0_0 diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.cel b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.cel similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.cel rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.cel diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.con b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.con similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.con rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.con diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.eig b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.eig similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.eig rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.eig diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.evp b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.evp similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.evp rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.evp diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.for b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.for similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.for rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.for diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.hrs b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.hrs similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.hrs rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.hrs diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.ncg b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.ncg similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.ncg rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.ncg diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.nos b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.nos similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.nos rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.nos diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.pol b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.pol similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.pol rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.pol diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.pos b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.pos similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.pos rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.pos diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.spr b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.spr similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.spr rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.spr diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.str b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.str similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.str rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.str diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.the b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.the similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.the rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.the diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.vel b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.vel similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.vel rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.vel diff --git a/energy_current/examples/example_small_H20_trajectory/reference/traj/cp.wfc b/QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.wfc similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/reference/traj/cp.wfc rename to QEHeat/examples/example_small_H20_trajectory/reference/traj/cp.wfc diff --git a/energy_current/examples/example_small_H20_trajectory/run_example_water b/QEHeat/examples/example_small_H20_trajectory/run_example_water similarity index 100% rename from energy_current/examples/example_small_H20_trajectory/run_example_water rename to QEHeat/examples/example_small_H20_trajectory/run_example_water diff --git a/energy_current/examples/pseudo/Ar_ONCV_PBE-1.0.upf b/QEHeat/examples/pseudo/Ar_ONCV_PBE-1.0.upf similarity index 100% rename from energy_current/examples/pseudo/Ar_ONCV_PBE-1.0.upf rename to QEHeat/examples/pseudo/Ar_ONCV_PBE-1.0.upf diff --git a/energy_current/examples/pseudo/H_HSCV_PBE-1.0.upf b/QEHeat/examples/pseudo/H_HSCV_PBE-1.0.upf similarity index 100% rename from energy_current/examples/pseudo/H_HSCV_PBE-1.0.upf rename to QEHeat/examples/pseudo/H_HSCV_PBE-1.0.upf diff --git a/energy_current/examples/pseudo/O_HSCV_PBE-1.0.upf b/QEHeat/examples/pseudo/O_HSCV_PBE-1.0.upf similarity index 100% rename from energy_current/examples/pseudo/O_HSCV_PBE-1.0.upf rename to QEHeat/examples/pseudo/O_HSCV_PBE-1.0.upf diff --git a/energy_current/examples/pseudo/O_ONCV_PBE-1.0.upf b/QEHeat/examples/pseudo/O_ONCV_PBE-1.0.upf similarity index 100% rename from energy_current/examples/pseudo/O_ONCV_PBE-1.0.upf rename to QEHeat/examples/pseudo/O_ONCV_PBE-1.0.upf diff --git a/energy_current/examples/pseudo/Si_ONCV_PBE-1.1.upf b/QEHeat/examples/pseudo/Si_ONCV_PBE-1.1.upf similarity index 100% rename from energy_current/examples/pseudo/Si_ONCV_PBE-1.1.upf rename to QEHeat/examples/pseudo/Si_ONCV_PBE-1.1.upf diff --git a/energy_current/src/Makefile b/QEHeat/src/Makefile similarity index 97% rename from energy_current/src/Makefile rename to QEHeat/src/Makefile index 8304fb99d..0d448d23c 100644 --- a/energy_current/src/Makefile +++ b/QEHeat/src/Makefile @@ -59,7 +59,7 @@ cpv-traj-test.x : $(TEST_CPV_TRAJ_OBJ) all_currents.x : all_currents.o lib_all_currents.a $(ALLCURRENTSOBJS) $(PWOBJS) $(QEMODS) $(TEST_CPV_TRAJ_OBJ) $(LD) $(LDFLAGS) -o $@ \ all_currents.o lib_all_currents.a $(TEST_CPV_TRAJ_OBJ) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) $(QEMODS) $(LIBOBJS) - - ( cd ../../bin ; ln -fs ../energy_current/src/$@ . ) + - ( cd ../../bin ; ln -fs ../QEHeat/src/$@ . ) tldeps: diff --git a/energy_current/src/all_currents.f90 b/QEHeat/src/all_currents.f90 similarity index 100% rename from energy_current/src/all_currents.f90 rename to QEHeat/src/all_currents.f90 diff --git a/energy_current/src/averages.f90 b/QEHeat/src/averages.f90 similarity index 100% rename from energy_current/src/averages.f90 rename to QEHeat/src/averages.f90 diff --git a/energy_current/src/compute_charge.f90 b/QEHeat/src/compute_charge.f90 similarity index 100% rename from energy_current/src/compute_charge.f90 rename to QEHeat/src/compute_charge.f90 diff --git a/energy_current/src/cpv_traj.f90 b/QEHeat/src/cpv_traj.f90 similarity index 100% rename from energy_current/src/cpv_traj.f90 rename to QEHeat/src/cpv_traj.f90 diff --git a/energy_current/src/cpv_traj_test.f90 b/QEHeat/src/cpv_traj_test.f90 similarity index 100% rename from energy_current/src/cpv_traj_test.f90 rename to QEHeat/src/cpv_traj_test.f90 diff --git a/energy_current/src/ec_functionals.f90 b/QEHeat/src/ec_functionals.f90 similarity index 100% rename from energy_current/src/ec_functionals.f90 rename to QEHeat/src/ec_functionals.f90 diff --git a/energy_current/src/hartree_xc_mod.f90 b/QEHeat/src/hartree_xc_mod.f90 similarity index 100% rename from energy_current/src/hartree_xc_mod.f90 rename to QEHeat/src/hartree_xc_mod.f90 diff --git a/energy_current/src/init_us_3.f90 b/QEHeat/src/init_us_3.f90 similarity index 100% rename from energy_current/src/init_us_3.f90 rename to QEHeat/src/init_us_3.f90 diff --git a/energy_current/src/ionic_mod.f90 b/QEHeat/src/ionic_mod.f90 similarity index 100% rename from energy_current/src/ionic_mod.f90 rename to QEHeat/src/ionic_mod.f90 diff --git a/energy_current/src/kohn_sham_mod.f90 b/QEHeat/src/kohn_sham_mod.f90 similarity index 100% rename from energy_current/src/kohn_sham_mod.f90 rename to QEHeat/src/kohn_sham_mod.f90 diff --git a/energy_current/src/make.depend b/QEHeat/src/make.depend similarity index 100% rename from energy_current/src/make.depend rename to QEHeat/src/make.depend diff --git a/energy_current/src/project.f90 b/QEHeat/src/project.f90 similarity index 100% rename from energy_current/src/project.f90 rename to QEHeat/src/project.f90 diff --git a/energy_current/src/scf_result.f90 b/QEHeat/src/scf_result.f90 similarity index 100% rename from energy_current/src/scf_result.f90 rename to QEHeat/src/scf_result.f90 diff --git a/energy_current/src/test_h_psi_s_psi_commutator_Hx_psi.f90 b/QEHeat/src/test_h_psi_s_psi_commutator_Hx_psi.f90 similarity index 100% rename from energy_current/src/test_h_psi_s_psi_commutator_Hx_psi.f90 rename to QEHeat/src/test_h_psi_s_psi_commutator_Hx_psi.f90 diff --git a/energy_current/src/traj_object.f90 b/QEHeat/src/traj_object.f90 similarity index 100% rename from energy_current/src/traj_object.f90 rename to QEHeat/src/traj_object.f90 diff --git a/energy_current/src/zero_mod.f90 b/QEHeat/src/zero_mod.f90 similarity index 100% rename from energy_current/src/zero_mod.f90 rename to QEHeat/src/zero_mod.f90 diff --git a/test-suite/Makefile b/test-suite/Makefile index 0f0852666..dc66855e7 100644 --- a/test-suite/Makefile +++ b/test-suite/Makefile @@ -38,7 +38,7 @@ pseudo : @./check_pseudo.sh tddfpt_ @./check_pseudo.sh hp_ @./check_pseudo.sh ph_ - @./check_pseudo.sh energy_current_ + @./check_pseudo.sh QEHeat_ run-tests : run-tests-serial @@ -227,10 +227,10 @@ clean: # Cleaning TDDFPT final files @rm -rf tddfpt_*/*.plot_chi.dat tddfpt_*/*.plot_eps.dat tddfpt_*/out/ tddfpt_*/turbo_spectrum.out # all_currents files - @for x in `find energy_current_* -name "test*"`; do rm -rf $$x; done - @for x in `find energy_current_* -name "CRASH"`; do rm -rf $$x; done - @rm -rf energy_current_*/save \ - energy_current_*/current_hz* + @for x in `find QEHeat_* -name "test*"`; do rm -rf $$x; done + @for x in `find QEHeat_* -name "CRASH"`; do rm -rf $$x; done + @rm -rf QEHeat_*/save \ + QEHeat_*/current_hz* @rm -f userconfig @@ -238,4 +238,4 @@ clean: purge: clean @for x in `find pw_* -name "benchmark*"`; do rm -rf $$x; done @for x in `find cp_* -name "benchmark*"`; do rm -rf $$x; done - @for x in `find energy_current_* -name "benchmark*"`; do rm -rf $$x; done + @for x in `find QEHeat_* -name "benchmark*"`; do rm -rf $$x; done diff --git a/test-suite/energy_current_h2o/all_currents.in b/test-suite/QEHeat_h2o/all_currents.in similarity index 100% rename from test-suite/energy_current_h2o/all_currents.in rename to test-suite/QEHeat_h2o/all_currents.in diff --git a/test-suite/energy_current_h2o/all_currents_2pt.in b/test-suite/QEHeat_h2o/all_currents_2pt.in similarity index 100% rename from test-suite/energy_current_h2o/all_currents_2pt.in rename to test-suite/QEHeat_h2o/all_currents_2pt.in diff --git a/test-suite/energy_current_h2o/benchmark.out.git.inp=all_currents.in b/test-suite/QEHeat_h2o/benchmark.out.git.inp=all_currents.in similarity index 100% rename from test-suite/energy_current_h2o/benchmark.out.git.inp=all_currents.in rename to test-suite/QEHeat_h2o/benchmark.out.git.inp=all_currents.in diff --git a/test-suite/energy_current_h2o/benchmark.out.git.inp=all_currents_2pt.in b/test-suite/QEHeat_h2o/benchmark.out.git.inp=all_currents_2pt.in similarity index 100% rename from test-suite/energy_current_h2o/benchmark.out.git.inp=all_currents_2pt.in rename to test-suite/QEHeat_h2o/benchmark.out.git.inp=all_currents_2pt.in diff --git a/test-suite/energy_current_h2o/traj/cp.pos b/test-suite/QEHeat_h2o/traj/cp.pos similarity index 100% rename from test-suite/energy_current_h2o/traj/cp.pos rename to test-suite/QEHeat_h2o/traj/cp.pos diff --git a/test-suite/energy_current_h2o/traj/cp.vel b/test-suite/QEHeat_h2o/traj/cp.vel similarity index 100% rename from test-suite/energy_current_h2o/traj/cp.vel rename to test-suite/QEHeat_h2o/traj/cp.vel diff --git a/test-suite/energy_current_rotation/all_currents.in b/test-suite/QEHeat_rotation/all_currents.in similarity index 100% rename from test-suite/energy_current_rotation/all_currents.in rename to test-suite/QEHeat_rotation/all_currents.in diff --git a/test-suite/energy_current_rotation/all_currents_2pt.in b/test-suite/QEHeat_rotation/all_currents_2pt.in similarity index 100% rename from test-suite/energy_current_rotation/all_currents_2pt.in rename to test-suite/QEHeat_rotation/all_currents_2pt.in diff --git a/test-suite/energy_current_rotation/all_currents_not_rotated.in b/test-suite/QEHeat_rotation/all_currents_not_rotated.in similarity index 100% rename from test-suite/energy_current_rotation/all_currents_not_rotated.in rename to test-suite/QEHeat_rotation/all_currents_not_rotated.in diff --git a/test-suite/energy_current_rotation/all_currents_not_rotated_2pt.in b/test-suite/QEHeat_rotation/all_currents_not_rotated_2pt.in similarity index 100% rename from test-suite/energy_current_rotation/all_currents_not_rotated_2pt.in rename to test-suite/QEHeat_rotation/all_currents_not_rotated_2pt.in diff --git a/test-suite/energy_current_rotation/benchmark.out.git.inp=all_currents.in b/test-suite/QEHeat_rotation/benchmark.out.git.inp=all_currents.in similarity index 100% rename from test-suite/energy_current_rotation/benchmark.out.git.inp=all_currents.in rename to test-suite/QEHeat_rotation/benchmark.out.git.inp=all_currents.in diff --git a/test-suite/energy_current_rotation/benchmark.out.git.inp=all_currents_2pt.in b/test-suite/QEHeat_rotation/benchmark.out.git.inp=all_currents_2pt.in similarity index 100% rename from test-suite/energy_current_rotation/benchmark.out.git.inp=all_currents_2pt.in rename to test-suite/QEHeat_rotation/benchmark.out.git.inp=all_currents_2pt.in diff --git a/test-suite/energy_current_rotation/benchmark.out.git.inp=all_currents_not_rotated.in b/test-suite/QEHeat_rotation/benchmark.out.git.inp=all_currents_not_rotated.in similarity index 100% rename from test-suite/energy_current_rotation/benchmark.out.git.inp=all_currents_not_rotated.in rename to test-suite/QEHeat_rotation/benchmark.out.git.inp=all_currents_not_rotated.in diff --git a/test-suite/energy_current_rotation/benchmark.out.git.inp=all_currents_not_rotated_2pt.in b/test-suite/QEHeat_rotation/benchmark.out.git.inp=all_currents_not_rotated_2pt.in similarity index 100% rename from test-suite/energy_current_rotation/benchmark.out.git.inp=all_currents_not_rotated_2pt.in rename to test-suite/QEHeat_rotation/benchmark.out.git.inp=all_currents_not_rotated_2pt.in diff --git a/test-suite/energy_current_rotation/generate_all_currents.in.sh b/test-suite/QEHeat_rotation/generate_all_currents.in.sh similarity index 100% rename from test-suite/energy_current_rotation/generate_all_currents.in.sh rename to test-suite/QEHeat_rotation/generate_all_currents.in.sh diff --git a/test-suite/energy_current_rotation/inpos b/test-suite/QEHeat_rotation/inpos similarity index 100% rename from test-suite/energy_current_rotation/inpos rename to test-suite/QEHeat_rotation/inpos diff --git a/test-suite/energy_current_rotation/invel b/test-suite/QEHeat_rotation/invel similarity index 100% rename from test-suite/energy_current_rotation/invel rename to test-suite/QEHeat_rotation/invel diff --git a/test-suite/energy_current_rotation/rotate.py b/test-suite/QEHeat_rotation/rotate.py similarity index 100% rename from test-suite/energy_current_rotation/rotate.py rename to test-suite/QEHeat_rotation/rotate.py diff --git a/test-suite/energy_current_rotation/rotate_run.sh b/test-suite/QEHeat_rotation/rotate_run.sh similarity index 100% rename from test-suite/energy_current_rotation/rotate_run.sh rename to test-suite/QEHeat_rotation/rotate_run.sh diff --git a/test-suite/energy_current_rotation/types b/test-suite/QEHeat_rotation/types similarity index 100% rename from test-suite/energy_current_rotation/types rename to test-suite/QEHeat_rotation/types diff --git a/test-suite/energy_current_translation/README b/test-suite/QEHeat_translation/README similarity index 100% rename from test-suite/energy_current_translation/README rename to test-suite/QEHeat_translation/README diff --git a/test-suite/energy_current_translation/benchmark.out.git.inp=input.in b/test-suite/QEHeat_translation/benchmark.out.git.inp=input.in similarity index 100% rename from test-suite/energy_current_translation/benchmark.out.git.inp=input.in rename to test-suite/QEHeat_translation/benchmark.out.git.inp=input.in diff --git a/test-suite/energy_current_translation/benchmark.out.git.inp=input_2pt.in b/test-suite/QEHeat_translation/benchmark.out.git.inp=input_2pt.in similarity index 100% rename from test-suite/energy_current_translation/benchmark.out.git.inp=input_2pt.in rename to test-suite/QEHeat_translation/benchmark.out.git.inp=input_2pt.in diff --git a/test-suite/energy_current_translation/benchmark.out.git.inp=input_ar.in b/test-suite/QEHeat_translation/benchmark.out.git.inp=input_ar.in similarity index 100% rename from test-suite/energy_current_translation/benchmark.out.git.inp=input_ar.in rename to test-suite/QEHeat_translation/benchmark.out.git.inp=input_ar.in diff --git a/test-suite/energy_current_translation/benchmark.out.git.inp=input_ar_2pt.in b/test-suite/QEHeat_translation/benchmark.out.git.inp=input_ar_2pt.in similarity index 100% rename from test-suite/energy_current_translation/benchmark.out.git.inp=input_ar_2pt.in rename to test-suite/QEHeat_translation/benchmark.out.git.inp=input_ar_2pt.in diff --git a/test-suite/energy_current_translation/input.in b/test-suite/QEHeat_translation/input.in similarity index 100% rename from test-suite/energy_current_translation/input.in rename to test-suite/QEHeat_translation/input.in diff --git a/test-suite/energy_current_translation/input_2pt.in b/test-suite/QEHeat_translation/input_2pt.in similarity index 100% rename from test-suite/energy_current_translation/input_2pt.in rename to test-suite/QEHeat_translation/input_2pt.in diff --git a/test-suite/energy_current_translation/input_ar.in b/test-suite/QEHeat_translation/input_ar.in similarity index 100% rename from test-suite/energy_current_translation/input_ar.in rename to test-suite/QEHeat_translation/input_ar.in diff --git a/test-suite/energy_current_translation/input_ar_2pt.in b/test-suite/QEHeat_translation/input_ar_2pt.in similarity index 100% rename from test-suite/energy_current_translation/input_ar_2pt.in rename to test-suite/QEHeat_translation/input_ar_2pt.in diff --git a/test-suite/jobconfig b/test-suite/jobconfig index 43996eddb..2ae307d91 100644 --- a/test-suite/jobconfig +++ b/test-suite/jobconfig @@ -230,14 +230,14 @@ program = ZG [hp_*/] program = HP -[energy_current_rotation/] -program = h2o_mol +[QEHeat_rotation/] +program = QEHeat_h2o_mol -[energy_current_translation/] -program = translation +[QEHeat_translation/] +program = QEHeat_translation -[energy_current_h2o] -program = h2o_mol_t +[QEHeat_h2o] +program = QEHeat_h2o_mol_t @@ -251,5 +251,5 @@ hp_all = hp_*?? epw_partial = epw_base epw_trev epw_trev_uspp epw_metal epw_soc epw_super epw_polar epw_pl epw_mob zg_all = zg_*?? tddfpt_all = tddfpt_*?? -all_currents_all = energy_current_* +all_currents_all = QEHeat_* _default_ = pw_*?? cp_*?? ph_*?? epw_*?? tddfpt_*?? hp_*?? all_currents_*?? diff --git a/test-suite/userconfig.tmp b/test-suite/userconfig.tmp index fbf8721ef..85a87bed9 100644 --- a/test-suite/userconfig.tmp +++ b/test-suite/userconfig.tmp @@ -177,7 +177,7 @@ tolerance = ( (1.0e-5, 1.0e-4, 'e1') , skip_program = grep skip_args = 'not present in this version' -[h2o_mol_t] +[QEHeat_h2o_mol_t] exe = XXXXXX/test-suite/run-all_currents.x extract_program = XXXXXX/test-suite/extract-all_currents.x inputs_args = ('*.in', '') @@ -186,7 +186,7 @@ tolerance = ( (1.0e-1, 2.5e-5 ) ) skip_program = grep skip_args = 'not present in this version' -[h2o_mol] +[QEHeat_h2o_mol] exe = XXXXXX/test-suite/run-all_currents.x extract_program = XXXXXX/test-suite/extract-all_currents.x inputs_args = ('*.in', '') @@ -195,7 +195,7 @@ tolerance = ( (1.0e-1, 1.0e-7 ) ) skip_program = grep skip_args = 'not present in this version' -[translation] +[QEHeat_translation] exe = XXXXXX/test-suite/run-all_currents.x extract_program = XXXXXX/test-suite/extract-all_currents.x inputs_args = ('*.in', '')