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KCW update pseudo URL

This commit is contained in:
Nicola Colonna 2025-04-10 09:00:05 +02:00 committed by giannozz
parent 78d91ff0d3
commit 529f684d70
12 changed files with 16 additions and 15 deletions
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2
KCW/examples/example01/run_example
View File

@ -55,7 +55,7 @@ done
$ECHO " done"
#Overwrite NETWORK_PSEUDO
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/master/src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/lda"
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/refs/heads/master/src/koopmans/pseudopotentials/PseudoDojo/0.4/LDA/SR/standard/upf"
# check for pseudopotentials
$ECHO " checking that pseudopotentials files exist ...\c"

2
KCW/examples/example01_sym/run_example
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@ -55,7 +55,7 @@ done
$ECHO " done"
#Overwrite NETWORK_PSEUDO
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/master/src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/lda"
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/refs/heads/master/src/koopmans/pseudopotentials/PseudoDojo/0.4/LDA/SR/standard/upf"
# check for pseudopotentials
$ECHO " checking that pseudopotentials files exist ...\c"

2
KCW/examples/example02/run_example
View File

@ -55,7 +55,7 @@ done
$ECHO " done"
#Overwrite NETWORK_PSEUDO
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/master/src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/lda"
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/refs/heads/master/src/koopmans/pseudopotentials/PseudoDojo/0.4/LDA/SR/standard/upf"
# check for pseudopotentials
$ECHO " checking that pseudopotentials files exist ...\c"

2
KCW/examples/example03/run_example
View File

@ -55,7 +55,7 @@ done
$ECHO " done"
#Overwrite NETWORK_PSEUDO
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/master/src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/lda"
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/refs/heads/master/src/koopmans/pseudopotentials/PseudoDojo/0.4/LDA/SR/standard/upf"
# check for pseudopotentials
$ECHO " checking that pseudopotentials files exist ...\c"

2
KCW/examples/example04/run_example
View File

@ -64,7 +64,7 @@ if test ! -x $FILE ; then
$ECHO " done"
#Overwrite NETWORK_PSEUDO
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/master/src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/lda"
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/refs/heads/master/src/koopmans/pseudopotentials/PseudoDojo/0.4/LDA/SR/standard/upf"
# check for pseudopotentials
$ECHO " checking that pseudopotentials files exist ...\c"

5
KCW/examples/example05.1/compare.gnu
View File

@ -1,7 +1,8 @@
set tit "with spin [nspin=2 OR (nspin=4 and domag)]"
set yran [-12:20]
set tit "with spin [nspin=2 OR (nspin=4 and domag)]"
pl 'nspin2/3_hamiltonian/si.kcw_bands.dat' w lp pt 7 lc rgb 'black' tit "nspin=2" ,'nspin4_noSOC_MAG/3_hamiltonian/si.kcw_bands.dat' w l lc rgb 'red' tit 'nspin=4 noSOC MAG'
pause -1
set tit "w/0 spin [nspin=1 OR (nspin=4 and NOT domag)]"
pl 'nspin1/3_hamiltonian/si.kcw_bands.dat' w lp pt 7 lc rgb 'black' tit "nspin=2" ,'nspin4_noSOC_noMAG/3_hamiltonian/si.kcw_bands.dat' w l lc rgb 'red' tit 'nspin=4 noSOC MAG'
pl 'nspin1/3_hamiltonian/si.kcw_bands.dat' w lp pt 7 lc rgb 'black' tit "nspin=1" ,'nspin4_noSOC_noMAG/3_hamiltonian/si.kcw_bands.dat' w l lc rgb 'red' tit 'nspin=4 noSOC noMAG'
pause -1

2
KCW/examples/example06/run_example
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@ -57,7 +57,7 @@ done
$ECHO " done"
#Overwrite NETWORK_PSEUDO
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/master/src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/lda"
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/refs/heads/master/src/koopmans/pseudopotentials/PseudoDojo/0.4/LDA/SR/standard/upf"
# check for pseudopotentials
$ECHO " checking that pseudopotentials files exist ...\c"

2
KCW/examples/test_io/example01/run_example
View File

@ -64,7 +64,7 @@ done
$ECHO " done"
#Overwrite NETWORK_PSEUDO
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/master/src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/lda"
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/refs/heads/master/src/koopmans/pseudopotentials/PseudoDojo/0.4/LDA/SR/standard/upf"
# check for pseudopotentials
$ECHO " checking that pseudopotentials files exist ...\c"

4
KCW/examples/test_io/example02/compare.sh
View File

@ -4,8 +4,8 @@ GREEN='\033[0;32m'
NC='\033[0m' # No Color
tol_ene=0.000001
tol_eig=0.001
tol_a=0.001
tol_eig=0.005
tol_a=0.005
check=1
echo
echo " Testing the results ..."

4
KCW/examples/test_io/example02/run_example
View File

@ -26,7 +26,7 @@ TMP_DIR=$PREFIX/tempdir
# required executables and pseudopotentials
BIN_LIST="pw.x kcw.x"
PSEUDO_LIST="H_ONCV_PBE-1.0.upf O_ONCV_PBE-1.0.upf"
PSEUDO_LIST="H.upf O.upf"
$ECHO
$ECHO " executables directory: $BIN_DIR"
@ -63,7 +63,7 @@ done
$ECHO " done"
#Overwrite NETWORK_PSEUDO
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/master/src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/lda"
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/refs/heads/master/src/koopmans/pseudopotentials/PseudoDojo/0.4/LDA/SR/standard/upf"
# check for pseudopotentials
$ECHO " checking that pseudopotentials files exist ...\c"

2
KCW/examples/test_io/example03/run_example
View File

@ -62,7 +62,7 @@ done
$ECHO " done"
#Overwrite NETWORK_PSEUDO
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/master/src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/lda"
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/refs/heads/master/src/koopmans/pseudopotentials/PseudoDojo/0.4/LDA/SR/standard/upf"
# check for pseudopotentials
$ECHO " checking that pseudopotentials files exist ...\c"

2
environment_variables
View File

@ -120,7 +120,7 @@ if test "`which curl`" = "" ; then
# echo "wget found"
fi
else
WGET="curl -o"
WGET="curl -f -o"
# echo "curl found"
fi