LCPQ/quantum_package
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1,421 Commits 6 Branches 5 Tags 93 MiB
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220 Commits

Author SHA1 Message Date
Thomas Applencourt
11c0013992 Autobuild qp_edit.ml 2015-04-02 14:46:24 +02:00
Thomas Applencourt
88db8c9ae6 Add new type Disk_access (Read Write None) 2015-04-01 14:14:01 +02:00
Thomas Applencourt
2c0480fcd8 Ocaml generator need l_ezfio_name and not l_provider 2015-03-31 11:14:45 +02:00
Thomas Applencourt
951a4e35e0 CISD (SC)^2 into CISD (SC)^2 SELECTED cause is the name of the module 2015-03-31 09:33:16 +02:00
Thomas Applencourt
e9665c276c Add cisd_sc2_selected to qp_edit 2015-03-30 17:56:17 +02:00
Thomas Applencourt
ed0aaefbea Merge pull request #3 from LCPQ/master 
Merge
 2015-03-30 12:13:02 +02:00
Thomas Applencourt
53f473cfae Add EZFIO.cfg to Hartree_fock 2015-03-30 11:17:09 +02:00
Thomas Applencourt
1cb8a7bdd9 Remove 2015-03-30 10:48:52 +02:00
Thomas Applencourt
94b0209b01 I guess with Input_full_ci is beter... 2015-03-30 10:38:13 +02:00
Thomas Applencourt
fe93782666 ei_handler write Input_full_ci.ml 2015-03-27 16:12:47 +01:00
Anthony Scemama
ad3a1792a5 Corrected SegFault with ifort 2015-03-26 23:38:40 +01:00
Thomas Applencourt
94e06e2a5b Ocaml default on multiple files 2015-03-26 18:24:40 +01:00
Anthony Scemama
ded78166db Corrected ocaml makefile 2015-03-26 02:03:01 +01:00
Anthony Scemama
a500848a8b Improved Ocaml makefile 2015-03-26 01:35:50 +01:00
Anthony Scemama
a6367d4b57 Introduce ezfio_interface.py and EZFIO.cfg in Full_CI 2015-03-24 19:52:01 +01:00
Anthony Scemama
a094629601 Added Huckel guess and fixed compatibility with new EMSL 2015-03-20 11:34:24 +01:00
Anthony Scemama
b358afb610 Changed bitmask_reference to bitmask_cas 2015-03-02 12:06:31 +01:00
Anthony Scemama
e37bc2c15f Added -c option in qp_edit to only check input. 2015-02-23 14:26:12 +01:00
Anthony Scemama
b7beac4557 Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2) 2015-02-23 12:37:43 +01:00
Anthony Scemama
3530cb67d1 Bug when saving excited states solevd 2015-02-12 16:36:41 +01:00
Anthony Scemama
1307a21dae Bug in EMSL interface corrected 2015-01-23 16:53:06 +01:00
Anthony Scemama
42dacb1405 Removed input_cis.ml 2015-01-19 16:41:21 +01:00
Anthony Scemama
f6a5e40b6e 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
Anthony Scemama
9676f62674 A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
Anthony Scemama
1f9a128793 Added EMSL_local in qp_create.. 2015-01-12 16:59:07 +01:00
Anthony Scemama
8e219949b5 Documentation in qp_create_ezfio_from_xyz.ml 2015-01-11 15:31:26 +01:00
Anthony Scemama
555fba503e Repaired qp_run 2015-01-10 00:28:44 +01:00
Anthony Scemama
292261dc2a Added INSTALL.md 2015-01-09 23:52:44 +01:00
Anthony Scemama
e93477c205 Better qp_edit.ml for errors in determinants 2015-01-08 00:19:51 +01:00
Anthony Scemama
2365aeb4da save energy in ezfio 2015-01-06 19:12:17 +01:00
Anthony Scemama
e3fff202b8 Added MD5 key in AOs for check in MOs 2014-12-26 00:17:34 +01:00
Anthony Scemama
177c6722ac Added 6-31g_star basis set 2014-12-11 01:37:49 +01:00
Anthony Scemama
e2de943f6c Added qp_basis_clean.ml 2014-12-11 00:54:19 +01:00
Anthony Scemama
a29070c1d7 Corrected bug with D in doubles in basis files 2014-12-09 22:17:46 +01:00
Anthony Scemama
4f630520d1 Added sorting with 3 1st electrons 2014-11-28 19:50:48 +01:00
Anthony Scemama
0b40cf663a Improved qp_edit 2014-11-27 23:05:26 +01:00
Anthony Scemama
a6fa9b1fb6 Added AO_basis_name.t 2014-11-16 18:24:20 +01:00
Anthony Scemama
72eddc47ec Elaborated definition of basis name 2014-11-16 18:05:04 +01:00
Anthony Scemama
34cdca5927 Alternate basis in qp_create_ezfio_from_xyz 2014-11-15 11:01:30 +01:00
Anthony Scemama
17b4438313 Corrected Input_determinants.ml 2014-11-14 11:06:31 +01:00
Anthony Scemama
be4baee2e8 Now ocaml compiles again 2014-11-12 21:58:13 +01:00
Anthony Scemama
a700718078 qp_edit fails better 2014-11-12 17:17:44 +01:00
Anthony Scemama
7db57da1fd Link in ocaml/README.rst 2014-11-12 11:27:03 +01:00
Anthony Scemama
680247792d Add documentation to extend qp_edit 2014-11-12 11:25:13 +01:00
Anthony Scemama
8e55dc9f33 Added Hartree_fock to qp_edit 2014-11-12 10:34:54 +01:00
Anthony Scemama
fbebdca621 Added Full_CI to qp_edit 2014-11-12 10:27:04 +01:00
Anthony Scemama
bab7aac3a8 Write electrons with qp_edit 2014-11-04 00:39:10 +01:00
Anthony Scemama
fb2b7966e1 Determinants check the nb of alpha and beta electrons 2014-11-04 00:10:17 +01:00
Anthony Scemama
2e895b85a4 Input_determinants is written by qp_edit 2014-11-03 23:08:46 +01:00
Anthony Scemama
323144e9e4 Input_cisd_sc2 is written by qp_edit 2014-11-03 22:42:39 +01:00
Anthony Scemama
a6d2892ab7 Input_bi_ints is written by qp_edit 2014-11-03 22:33:32 +01:00
Anthony Scemama
f9fe342c58 Input_nuclei is written by qp_edit 2014-11-03 22:24:40 +01:00
Anthony Scemama
1ffc72cc79 Working on qp_edit... 2014-11-03 19:33:06 +01:00
Anthony Scemama
aa682e3311 Accelerated EZFIO in ocaml. === UPDATE EZFIO to 1.1.9 === 2014-11-03 17:37:16 +01:00
Anthony Scemama
57b3a7702b Determinants are read from rst file 2014-11-03 15:37:02 +01:00
Anthony Scemama
90ccf82824 Print ao symmetries 2014-10-31 23:05:41 +01:00
Anthony Scemama
39a8d4101f Added read rst for Full-CI/Hartree-Fock.ml 2014-10-31 22:21:38 +01:00
Anthony Scemama
a292070721 Added read rst for Hartree-Fock.ml 2014-10-31 22:19:39 +01:00
Anthony Scemama
e476d845f5 Input_electrons.ml reads rst 2014-10-31 19:33:29 +01:00
Anthony Scemama
dc29b0144c Input_cisd_sc2 reads rst 2014-10-31 19:26:27 +01:00
Anthony Scemama
c84c7c3054 Input.Bielec_integrals reads rst 2014-10-31 19:23:44 +01:00
Anthony Scemama
6716a996cd Less EZFIO I/O 2014-10-30 16:26:31 +01:00
Anthony Scemama
ea1a4523c1 Added ~mo_tot_num in MO_number.of_int 2014-10-30 12:25:20 +01:00
Anthony Scemama
c65f93c67c Simplified tests 2014-10-29 22:16:40 +01:00
Anthony Scemama
beb5e55481 Introduces Rst_string type 2014-10-29 22:13:03 +01:00
Anthony Scemama
62d3de35a2 Printing of xyz in qp_edit 2014-10-29 18:55:31 +01:00
Anthony Scemama
23695b4edb pretty printing of MOs 2014-10-29 16:56:16 +01:00
Anthony Scemama
b45b950717 Printing determinants with Nint > 1 2014-10-29 00:50:59 +01:00
Anthony Scemama
b74a8f1035 Working on qp_edit 2014-10-29 00:12:45 +01:00
Anthony Scemama
82a285774c Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +01:00
Anthony Scemama
523793d39f If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir 2014-10-27 22:08:45 +01:00
Anthony Scemama
dc9864e54f Forgot To_md5.ml in previous commits 2014-10-27 22:00:36 +01:00
Anthony Scemama
dbe4ecee18 Prepare for documentation 2014-10-27 01:23:04 +01:00
Anthony Scemama
ff30a9d501 Cleaning 2014-10-27 01:14:18 +01:00
Anthony Scemama
3fd80125e4 Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Anthony Scemama
6998c27b6e Improved AO basis printing 2014-10-26 12:46:17 +01:00
Anthony Scemama
0a9de3c23a Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Anthony Scemama
1d5b072775 Removed active-virtual in qp_set_ddci 2014-10-24 23:36:35 +02:00
Manu
4beca8f42d Starting work on DDCI 2014-10-24 19:28:54 +02:00
Anthony Scemama
de9ad72f8b Bug in molecule creation corrected 2014-10-24 12:43:23 +02:00
Anthony Scemama
8531d9c9a1 Added Input_nuclei.ml 2014-10-24 00:42:07 +02:00
Anthony Scemama
708698018d Added Input_mo_basis.ml 2014-10-24 00:25:15 +02:00
Anthony Scemama
5bbdbb6ec5 Improved setup scripts to auto-install curl and m4 2014-10-23 22:40:21 +02:00
Anthony Scemama
6f745a6e25 Corrected bugs in ocaml 2014-10-23 14:42:14 +02:00
Anthony Scemama
abb8967d63 Added Input_hartree_fock.ml 2014-10-22 00:12:23 +02:00
Anthony Scemama
ede29e4284 Added Input_full_ci.ml 2014-10-21 23:32:47 +02:00
Anthony Scemama
64022d88d7 Added Input_electrons.ml 2014-10-21 23:23:37 +02:00
Anthony Scemama
c1cbf80080 Input_cisd_sc2.ml 2014-10-21 22:18:57 +02:00
Anthony Scemama
7f76f8e2c6 Added Input_determinants.ml 2014-10-20 12:19:12 +02:00
Anthony Scemama
b07365c52f Added Input_cis.ml 2014-10-18 23:18:54 +02:00
Anthony Scemama
161e54ad15 Working on ocaml input 2014-10-18 00:10:25 +02:00
Anthony Scemama
844553e9e2 Added bielec_integrals input in ocaml 2014-10-17 22:25:45 +02:00
Anthony Scemama
fea8dfd891 Updated save_for_qmcchem (mo_classif) 2014-10-17 15:07:07 +02:00
Anthony Scemama
72e59ec688 Improved makefile 2014-10-10 00:33:32 +02:00
Anthony Scemama
12d6f6a568 Added ocaml qp_run 2014-10-10 00:26:49 +02:00
Anthony Scemama
c1d8e6d29a Corrected bug when reading basis set 2014-10-09 12:26:17 +02:00
Anthony Scemama
6eaadc9b0c Update create_ezfio_fom_xyz to add basis set name 2014-10-09 10:47:08 +02:00
Anthony Scemama
72c8a93249 Corrected NEEDED_MODULES 2014-10-09 10:36:29 +02:00
Anthony Scemama
66abccfdfb Bug in bitlist order corrected 2014-10-08 13:00:25 +02:00
Anthony Scemama
e7b81a11de Added qp_print.ml 2014-10-07 19:33:11 +02:00
Anthony Scemama
287a2b1ef3 Added ocaml/opam install in setup_environment.sh 2014-10-07 14:45:44 +02:00
Anthony Scemama
0fb8c3b7ae xyz to ezfio works 2014-09-18 17:01:43 +02:00
Anthony Scemama
12c7bcf99d Robots.txt 2014-09-18 10:04:00 +02:00
Anthony Scemama
ad9107ec85 Working on the basis set in xyz->ezfio 2014-09-17 23:47:13 +02:00
Anthony Scemama
6955bbe816 Modifying qp_create_ezfio_from_xyz.ml 2014-09-17 22:15:39 +02:00
Anthony Scemama
61d54ffbfc Added Long_basis in ocaml 2014-09-17 14:57:28 +02:00
Anthony Scemama
5ec739084a Lazy evaluation of bit_kind_size 2014-09-17 12:34:31 +02:00
Anthony Scemama
9bce6b8a2e Added default for n_int in ocaml 2014-09-17 11:49:00 +02:00
Anthony Scemama
a4688e7500 Bitmasks OK 2014-09-17 00:39:21 +02:00
Anthony Scemama
5deb211473 Renaming of ocaml modules with capital letters 2014-09-16 23:17:22 +02:00
Anthony Scemama
cb509d2d93 Changing qp_set_mo_class.ml. Not finished yet 2014-09-16 18:58:42 +02:00
Anthony Scemama
7a9316df55 Corrected create_ezfio_from_xyz.ml 2014-09-10 15:11:40 +02:00
Anthony Scemama
563a8bea4d Added xyz types in symmetry (ocaml) 2014-08-27 16:38:13 +02:00
Anthony Scemama
19fbdd88c6 Added set_mo_class ocaml script 2014-08-26 15:31:16 +02:00
Anthony Scemama
caafe823be Added Molecule.of_xyz_file 2014-08-26 14:39:23 +02:00
Anthony Scemama
9bffc0883b Added molecule in ocaml 2014-08-24 20:00:26 +02:00
Anthony Scemama
ef7f80016c Some utilities for input 2014-08-23 17:07:47 +02:00
Anthony Scemama
0cdae777d5 Function to read the basis of an element 2014-08-23 16:18:19 +02:00
Anthony Scemama
256efa75b8 Added GTOs in Ocaml 2014-08-13 17:54:32 +02:00
Anthony Scemama
7c8a66c6e9 Added cc-pVDZ basis set and periodic table data 2014-08-13 16:00:52 +02:00