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compatible with qe-7.6MaX
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@dceresoli
dceresoli committed Apr 12, 2021
1 parent 730e98f commit c356773
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Showing 21 changed files with 6,091 additions and 254 deletions.
14 changes: 7 additions & 7 deletions configure
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Original file line number Diff line number Diff line change
Expand Up @@ -1741,15 +1741,15 @@ fi


# Look for Modules/version.f90
as_ac_File=`$as_echo "ac_cv_file_${qe_source}/include/version.h" | $as_tr_sh`
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for ${qe_source}/include/version.h" >&5
$as_echo_n "checking for ${qe_source}/include/version.h... " >&6; }
as_ac_File=`$as_echo "ac_cv_file_${qe_source}/include/qe_version.h" | $as_tr_sh`
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for ${qe_source}/include/qe_version.h" >&5
$as_echo_n "checking for ${qe_source}/include/qe_version.h... " >&6; }
if eval \${$as_ac_File+:} false; then :
$as_echo_n "(cached) " >&6
else
test "$cross_compiling" = yes &&
as_fn_error $? "cannot check for file existence when cross compiling" "$LINENO" 5
if test -r "${qe_source}/include/version.h"; then
if test -r "${qe_source}/include/qe_version.h"; then
eval "$as_ac_File=yes"
else
eval "$as_ac_File=no"
Expand All @@ -1761,18 +1761,18 @@ $as_echo "$ac_res" >&6; }
if eval test \"x\$"$as_ac_File"\" = x"yes"; then :

else
as_fn_error $? "Cannot find version.h in ${qe_source}/include" "$LINENO" 5
as_fn_error $? "Cannot find qe_version.h in ${qe_source}/include" "$LINENO" 5
fi


# Extract version
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking Quantum-Espresso version" >&5
$as_echo_n "checking Quantum-Espresso version... " >&6; }
version=`grep version_number ${qe_source}/include/version.h | cut -d\' -f2`
version=`grep version_number ${qe_source}/include/qe_version.h | cut -d\' -f2`
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $version" >&5
$as_echo "$version" >&6; }
case $version in
6.6* ) ;;
6.7* ) ;;
*) as_fn_error $? "Cannot compile against this version of Quantum-Espresso" "$LINENO" 5 ;;
esac

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6 changes: 3 additions & 3 deletions configure.ac
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Original file line number Diff line number Diff line change
Expand Up @@ -21,14 +21,14 @@ AC_ARG_ENABLE(band-parallel,
AC_CHECK_FILE(${qe_source}/make.inc, [], [AC_MSG_ERROR([Cannot find make.inc in ${qe_source}])])

# Look for Modules/version.f90
AC_CHECK_FILE(${qe_source}/include/version.h, [], [AC_MSG_ERROR([Cannot find version.h in ${qe_source}/include])])
AC_CHECK_FILE(${qe_source}/include/qe_version.h, [], [AC_MSG_ERROR([Cannot find qe_version.h in ${qe_source}/include])])

# Extract version
AC_MSG_CHECKING([Quantum-Espresso version])
version=`grep version_number ${qe_source}/include/version.h | cut -d\' -f2`
version=`grep version_number ${qe_source}/include/qe_version.h | cut -d\' -f2`
AC_MSG_RESULT([$version])
case $version in
6.6* ) ;;
6.7* ) ;;
*) AC_MSG_ERROR([Cannot compile against this version of Quantum-Espresso]) ;;
esac

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5 changes: 2 additions & 3 deletions src/Makefile.in
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Original file line number Diff line number Diff line change
Expand Up @@ -5,8 +5,7 @@ include $(QE_SOURCE)/make.inc
DFLAGS += @dflags_gipaw@

# location of needed modules
BASEMOD_FLAGS= $(MOD_FLAG)$(QE_SOURCE)/iotk/src \
$(MOD_FLAG)$(QE_SOURCE)/upflib \
BASEMOD_FLAGS= $(MOD_FLAG)$(QE_SOURCE)/upflib \
$(MOD_FLAG)$(QE_SOURCE)/Modules \
$(MOD_FLAG)$(QE_SOURCE)/FFTXlib \
$(MOD_FLAG)$(QE_SOURCE)/LAXlib \
Expand All @@ -27,7 +26,7 @@ GIPAW_OBJS = gipaw_module.o gipaw_main.o paw_gipaw.o stop_code.o gipaw_setup.o \
velocity.o nmr_routines.o epr_routines.o efg.o hyperfine.o core_relax.o \
util.o atomic.o knight_shift.o mossbauer.o gipaw_version.o output_magres.o

LIBOBJS = $(QE_SOURCE)/clib/clib.a $(QE_SOURCE)/iotk/src/libiotk.a
LIBOBJS = $(QE_SOURCE)/clib/clib.a
QEMODS = $(QE_SOURCE)/Modules/libqemod.a \
$(QE_SOURCE)/KS_Solvers/Davidson/libdavid.a \
$(QE_SOURCE)/KS_Solvers/CG/libcg.a \
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1 change: 0 additions & 1 deletion src/gipaw_main.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -57,7 +57,6 @@ PROGRAM gipaw_main
USE cell_base, ONLY : ibrav
! end
USE gipaw_version
USE iotk_module
!------------------------------------------------------------------------
IMPLICIT NONE
CHARACTER (LEN=9) :: code = 'GIPAW'
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2 changes: 1 addition & 1 deletion src/gipaw_version.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -15,6 +15,6 @@ MODULE gipaw_version
!
SAVE
!
CHARACTER (LEN=40) :: gipaw_git_revision = "e4e5b4705a4bd05b622cb47ab228b3cc73e24bfb"
CHARACTER (LEN=40) :: gipaw_git_revision = "730e98ffa6362d6e6caca29e6de14ccf643ffb21"
!
END MODULE gipaw_version
30 changes: 30 additions & 0 deletions tests/NMR/NC/6.7MaX/RESULTS.txt
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@@ -0,0 +1,30 @@
quartz-scf.out_1cpu:! total energy = -216.30522592 Ry
quartz-scf.out_4cpu:! total energy = -216.30522592 Ry
quartz-scf.out_4cpu_2pool:! total energy = -216.30522592 Ry
quartz-nmr.out_1cpu: Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) Total sigma: 440.19
quartz-nmr.out_1cpu: Atom 2 Si pos: ( 0.470100 0.814241 1.466667) Total sigma: 440.19
quartz-nmr.out_1cpu: Atom 3 Si pos: ( -0.940200 0.000000 0.000000) Total sigma: 440.35
quartz-nmr.out_1cpu: Atom 4 O pos: ( 0.681300 -0.253747 0.471680) Total sigma: 223.54
quartz-nmr.out_1cpu: Atom 5 O pos: ( -0.120900 0.716899 1.205013) Total sigma: 223.51
quartz-nmr.out_1cpu: Atom 6 O pos: ( -0.560400 -0.463152 1.938347) Total sigma: 223.49
quartz-nmr.out_1cpu: Atom 7 O pos: ( 0.681300 0.253747 -0.471680) Total sigma: 223.54
quartz-nmr.out_1cpu: Atom 8 O pos: ( -0.120900 -0.716899 0.994987) Total sigma: 223.51
quartz-nmr.out_1cpu: Atom 9 O pos: ( -0.560400 0.463152 0.261653) Total sigma: 223.49
quartz-nmr.out_4cpu: Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) Total sigma: 440.17
quartz-nmr.out_4cpu: Atom 2 Si pos: ( 0.470100 0.814241 1.466667) Total sigma: 440.17
quartz-nmr.out_4cpu: Atom 3 Si pos: ( -0.940200 0.000000 0.000000) Total sigma: 440.33
quartz-nmr.out_4cpu: Atom 4 O pos: ( 0.681300 -0.253747 0.471680) Total sigma: 223.53
quartz-nmr.out_4cpu: Atom 5 O pos: ( -0.120900 0.716899 1.205013) Total sigma: 223.49
quartz-nmr.out_4cpu: Atom 6 O pos: ( -0.560400 -0.463152 1.938347) Total sigma: 223.48
quartz-nmr.out_4cpu: Atom 7 O pos: ( 0.681300 0.253747 -0.471680) Total sigma: 223.53
quartz-nmr.out_4cpu: Atom 8 O pos: ( -0.120900 -0.716899 0.994987) Total sigma: 223.49
quartz-nmr.out_4cpu: Atom 9 O pos: ( -0.560400 0.463152 0.261653) Total sigma: 223.48
quartz-nmr.out_4cpu_2pool: Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) Total sigma: 440.19
quartz-nmr.out_4cpu_2pool: Atom 2 Si pos: ( 0.470100 0.814241 1.466667) Total sigma: 440.19
quartz-nmr.out_4cpu_2pool: Atom 3 Si pos: ( -0.940200 0.000000 0.000000) Total sigma: 440.35
quartz-nmr.out_4cpu_2pool: Atom 4 O pos: ( 0.681300 -0.253747 0.471680) Total sigma: 223.54
quartz-nmr.out_4cpu_2pool: Atom 5 O pos: ( -0.120900 0.716899 1.205013) Total sigma: 223.51
quartz-nmr.out_4cpu_2pool: Atom 6 O pos: ( -0.560400 -0.463152 1.938347) Total sigma: 223.49
quartz-nmr.out_4cpu_2pool: Atom 7 O pos: ( 0.681300 0.253747 -0.471680) Total sigma: 223.54
quartz-nmr.out_4cpu_2pool: Atom 8 O pos: ( -0.120900 -0.716899 0.994987) Total sigma: 223.51
quartz-nmr.out_4cpu_2pool: Atom 9 O pos: ( -0.560400 0.463152 0.261653) Total sigma: 223.49
12 changes: 12 additions & 0 deletions tests/NMR/NC/6.7MaX/quartz-nmr.in
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@@ -0,0 +1,12 @@
&inputgipaw
job = 'nmr'
prefix = 'quartz'
tmp_dir = '/tmp/ceresoli/'
restart_mode = 'from_scratch'
verbosity = 'high'
diagonalization = 'david'
spline_ps = .true.
q_gipaw = 0.01
use_nmr_macroscopic_shape = .true.
/

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