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a6367d4b57
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Introduce ezfio_interface.py and EZFIO.cfg in Full_CI
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2015-03-24 19:52:01 +01:00 |
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a094629601
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Added Huckel guess and fixed compatibility with new EMSL
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2015-03-20 11:34:24 +01:00 |
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b358afb610
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Changed bitmask_reference to bitmask_cas
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2015-03-02 12:06:31 +01:00 |
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e37bc2c15f
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Added -c option in qp_edit to only check input.
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2015-02-23 14:26:12 +01:00 |
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b7beac4557
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Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2)
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2015-02-23 12:37:43 +01:00 |
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3530cb67d1
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Bug when saving excited states solevd
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2015-02-12 16:36:41 +01:00 |
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1307a21dae
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Bug in EMSL interface corrected
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2015-01-23 16:53:06 +01:00 |
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42dacb1405
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Removed input_cis.ml
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2015-01-19 16:41:21 +01:00 |
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f6a5e40b6e
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Added /home/scemama/quantum_package/scripts/make_binary.sh
make[1]: Entering directory `/home/scemama/quantum_package/src'
cd AOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[3]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[3]: Leaving directory `/home/scemama/quantum_package/src/AOs'
make[2]: Leaving directory `/home/scemama/quantum_package/src/AOs'
cd BiInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[3]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[3]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
make[2]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
cd Bitmask ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[3]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
cd Dets ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[3]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Dets'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Dets'
cd Electrons ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[3]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
cd Ezfio_files ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[3]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
cd Full_CI ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[3]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
cd Generators_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[3]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
cd Hartree_Fock ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[3]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
cd MOGuess ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[3]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[3]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
make[2]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
cd MonoInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[3]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[3]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
make[2]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
cd MOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[3]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[3]: Leaving directory `/home/scemama/quantum_package/src/MOs'
make[2]: Leaving directory `/home/scemama/quantum_package/src/MOs'
cd Nuclei ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[3]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
cd Output ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Output'
make[3]: Entering directory `/home/scemama/quantum_package/src/Output'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Output'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Output'
cd Selectors_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[3]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
cd Utils ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[3]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Utils'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Utils'
cd Molden ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[2]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[3]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[3]: Leaving directory `/home/scemama/quantum_package/src/Molden'
make[2]: Leaving directory `/home/scemama/quantum_package/src/Molden'
make[1]: Leaving directory `/home/scemama/quantum_package/src'
make[1]: Entering directory `/home/scemama/quantum_package/ocaml'
rm -f -- test_atom
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_atom.byte -use-ocamlfind
# No parallelism done
ln -s test_atom.byte test_atom
rm -f -- test_basis
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_basis.byte -use-ocamlfind
# No parallelism done
ln -s test_basis.byte test_basis
rm -f -- test_bitlist
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_bitlist.byte -use-ocamlfind
# No parallelism done
ln -s test_bitlist.byte test_bitlist
rm -f -- test_determinants
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_determinants.byte -use-ocamlfind
# No parallelism done
ln -s test_determinants.byte test_determinants
rm -f -- test_elements
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_elements.byte -use-ocamlfind
# No parallelism done
ln -s test_elements.byte test_elements
rm -f -- test_excitation
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_excitation.byte -use-ocamlfind
# No parallelism done
ln -s test_excitation.byte test_excitation
rm -f -- test_gto
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_gto.byte -use-ocamlfind
# No parallelism done
ln -s test_gto.byte test_gto
rm -f -- test_input
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_input.byte -use-ocamlfind
# No parallelism done
ln -s test_input.byte test_input
rm -f -- test_mo_label
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_mo_label.byte -use-ocamlfind
# No parallelism done
ln -s test_mo_label.byte test_mo_label
rm -f -- test_molecule
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_molecule.byte -use-ocamlfind
# No parallelism done
ln -s test_molecule.byte test_molecule
rm -f -- test_point3d
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_point3d.byte -use-ocamlfind
# No parallelism done
ln -s test_point3d.byte test_point3d
make -C /home/scemama/quantum_package/data executables
make[2]: Entering directory `/home/scemama/quantum_package/data'
cd /home/scemama/quantum_package/src ; make executables
make[3]: Entering directory `/home/scemama/quantum_package/src'
cd AOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[5]: Entering directory `/home/scemama/quantum_package/src/AOs'
make[5]: Leaving directory `/home/scemama/quantum_package/src/AOs'
make[4]: Leaving directory `/home/scemama/quantum_package/src/AOs'
cd BiInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[5]: Entering directory `/home/scemama/quantum_package/src/BiInts'
make[5]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
make[4]: Leaving directory `/home/scemama/quantum_package/src/BiInts'
cd Bitmask ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[5]: Entering directory `/home/scemama/quantum_package/src/Bitmask'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Bitmask'
cd Dets ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[5]: Entering directory `/home/scemama/quantum_package/src/Dets'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Dets'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Dets'
cd Electrons ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[5]: Entering directory `/home/scemama/quantum_package/src/Electrons'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Electrons'
cd Ezfio_files ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[5]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files'
cd Full_CI ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[5]: Entering directory `/home/scemama/quantum_package/src/Full_CI'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Full_CI'
cd Generators_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[5]: Entering directory `/home/scemama/quantum_package/src/Generators_full'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Generators_full'
cd Hartree_Fock ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[5]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock'
cd MOGuess ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[5]: Entering directory `/home/scemama/quantum_package/src/MOGuess'
make[5]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
make[4]: Leaving directory `/home/scemama/quantum_package/src/MOGuess'
cd MonoInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[5]: Entering directory `/home/scemama/quantum_package/src/MonoInts'
make[5]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
make[4]: Leaving directory `/home/scemama/quantum_package/src/MonoInts'
cd MOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[5]: Entering directory `/home/scemama/quantum_package/src/MOs'
make[5]: Leaving directory `/home/scemama/quantum_package/src/MOs'
make[4]: Leaving directory `/home/scemama/quantum_package/src/MOs'
cd Nuclei ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[5]: Entering directory `/home/scemama/quantum_package/src/Nuclei'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Nuclei'
cd Output ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Output'
make[5]: Entering directory `/home/scemama/quantum_package/src/Output'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Output'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Output'
cd Selectors_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[5]: Entering directory `/home/scemama/quantum_package/src/Selectors_full'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full'
cd Utils ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[5]: Entering directory `/home/scemama/quantum_package/src/Utils'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Utils'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Utils'
cd Molden ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l)
make[4]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[5]: Entering directory `/home/scemama/quantum_package/src/Molden'
make[5]: Leaving directory `/home/scemama/quantum_package/src/Molden'
make[4]: Leaving directory `/home/scemama/quantum_package/src/Molden'
rm -f executables ; \
for EXE in $(find /home/scemama/quantum_package/src -perm /u+x -type f | grep -e "/home/scemama/quantum_package/src/[^/]*/[^/]*$" |sort ) ; \
do printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|/home/scemama/quantum_package|\$QPACKAGE_ROOT|g" >> executables ;\
done
make[3]: Leaving directory `/home/scemama/quantum_package/src'
mv /home/scemama/quantum_package/src/executables .
make[2]: Leaving directory `/home/scemama/quantum_package/data'
rm -f -- qp_basis_clean
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_basis_clean.native -use-ocamlfind
# No parallelism done
ln -s qp_basis_clean.native qp_basis_clean
rm -f -- qp_create_ezfio_from_xyz
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_create_ezfio_from_xyz.native -use-ocamlfind
# No parallelism done
ln -s qp_create_ezfio_from_xyz.native qp_create_ezfio_from_xyz
rm -f -- qp_edit
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_edit.native -use-ocamlfind
# No parallelism done
ln -s qp_edit.native qp_edit
rm -f -- qp_print
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_print.native -use-ocamlfind
# No parallelism done
ln -s qp_print.native qp_print
rm -f -- qp_run
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_run.native -use-ocamlfind
# No parallelism done
ln -s qp_run.native qp_run
rm -f -- qp_set_ddci
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_set_ddci.native -use-ocamlfind
# No parallelism done
ln -s qp_set_ddci.native qp_set_ddci
rm -f -- qp_set_mo_class
ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_set_mo_class.native -use-ocamlfind
# No parallelism done
ln -s qp_set_mo_class.native qp_set_mo_class
make[1]: Leaving directory `/home/scemama/quantum_package/ocaml'
Creating root of static directory
Copying binary files
/home/scemama/quantum_package
Copying dynamic libraries
Copying EMSL_Basis directory
Copying scripts directory
Creating quantum_package.rc
Creating the archive
Done : /home/scemama/quantum_package/quantum_package_static.tar.gz
|
2015-01-16 00:48:09 +01:00 |
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9676f62674
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A lot of cleaning. Removed CIS_dressed.
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2015-01-15 14:00:00 +01:00 |
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1f9a128793
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Added EMSL_local in qp_create..
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2015-01-12 16:59:07 +01:00 |
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8e219949b5
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Documentation in qp_create_ezfio_from_xyz.ml
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2015-01-11 15:31:26 +01:00 |
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555fba503e
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Repaired qp_run
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2015-01-10 00:28:44 +01:00 |
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292261dc2a
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Added INSTALL.md
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2015-01-09 23:52:44 +01:00 |
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e93477c205
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Better qp_edit.ml for errors in determinants
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2015-01-08 00:19:51 +01:00 |
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2365aeb4da
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save energy in ezfio
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2015-01-06 19:12:17 +01:00 |
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e3fff202b8
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Added MD5 key in AOs for check in MOs
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2014-12-26 00:17:34 +01:00 |
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177c6722ac
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Added 6-31g_star basis set
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2014-12-11 01:37:49 +01:00 |
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e2de943f6c
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Added qp_basis_clean.ml
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2014-12-11 00:54:19 +01:00 |
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a29070c1d7
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Corrected bug with D in doubles in basis files
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2014-12-09 22:17:46 +01:00 |
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4f630520d1
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Added sorting with 3 1st electrons
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2014-11-28 19:50:48 +01:00 |
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0b40cf663a
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Improved qp_edit
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2014-11-27 23:05:26 +01:00 |
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a6fa9b1fb6
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Added AO_basis_name.t
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2014-11-16 18:24:20 +01:00 |
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72eddc47ec
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Elaborated definition of basis name
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2014-11-16 18:05:04 +01:00 |
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34cdca5927
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Alternate basis in qp_create_ezfio_from_xyz
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2014-11-15 11:01:30 +01:00 |
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17b4438313
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Corrected Input_determinants.ml
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2014-11-14 11:06:31 +01:00 |
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be4baee2e8
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Now ocaml compiles again
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2014-11-12 21:58:13 +01:00 |
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a700718078
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qp_edit fails better
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2014-11-12 17:17:44 +01:00 |
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7db57da1fd
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Link in ocaml/README.rst
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2014-11-12 11:27:03 +01:00 |
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680247792d
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Add documentation to extend qp_edit
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2014-11-12 11:25:13 +01:00 |
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8e55dc9f33
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Added Hartree_fock to qp_edit
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2014-11-12 10:34:54 +01:00 |
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fbebdca621
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Added Full_CI to qp_edit
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2014-11-12 10:27:04 +01:00 |
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bab7aac3a8
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Write electrons with qp_edit
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2014-11-04 00:39:10 +01:00 |
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fb2b7966e1
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Determinants check the nb of alpha and beta electrons
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2014-11-04 00:10:17 +01:00 |
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2e895b85a4
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Input_determinants is written by qp_edit
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2014-11-03 23:08:46 +01:00 |
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323144e9e4
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Input_cisd_sc2 is written by qp_edit
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2014-11-03 22:42:39 +01:00 |
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a6d2892ab7
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Input_bi_ints is written by qp_edit
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2014-11-03 22:33:32 +01:00 |
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f9fe342c58
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Input_nuclei is written by qp_edit
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2014-11-03 22:24:40 +01:00 |
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1ffc72cc79
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Working on qp_edit...
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2014-11-03 19:33:06 +01:00 |
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aa682e3311
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Accelerated EZFIO in ocaml. === UPDATE EZFIO to 1.1.9 ===
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2014-11-03 17:37:16 +01:00 |
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57b3a7702b
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Determinants are read from rst file
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2014-11-03 15:37:02 +01:00 |
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90ccf82824
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Print ao symmetries
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2014-10-31 23:05:41 +01:00 |
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39a8d4101f
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Added read rst for Full-CI/Hartree-Fock.ml
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2014-10-31 22:21:38 +01:00 |
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a292070721
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Added read rst for Hartree-Fock.ml
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2014-10-31 22:19:39 +01:00 |
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e476d845f5
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Input_electrons.ml reads rst
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2014-10-31 19:33:29 +01:00 |
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dc29b0144c
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Input_cisd_sc2 reads rst
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2014-10-31 19:26:27 +01:00 |
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c84c7c3054
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Input.Bielec_integrals reads rst
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2014-10-31 19:23:44 +01:00 |
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6716a996cd
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Less EZFIO I/O
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2014-10-30 16:26:31 +01:00 |
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ea1a4523c1
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Added ~mo_tot_num in MO_number.of_int
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2014-10-30 12:25:20 +01:00 |
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c65f93c67c
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Simplified tests
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2014-10-29 22:16:40 +01:00 |
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