From 96a16cc46ee75afccc14507128c8c479c3674946 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 11 Jun 2015 16:25:35 +0200 Subject: [PATCH] Little changes --- configure.py => configure | 20 ++++++++---- ocaml/.gitignore | 2 ++ ocaml/Makefile | 2 +- ocaml/Qpackage.ml | 6 +++- scripts/compilation/qp_create_ninja.py | 4 +-- src/CID_selected/README.rst | 42 +++++++++++++------------- src/CISD_selected/README.rst | 42 +++++++++++++------------- src/Hartree_Fock/EZFIO.cfg | 5 --- 8 files changed, 66 insertions(+), 57 deletions(-) rename configure.py => configure (96%) diff --git a/configure.py b/configure similarity index 96% rename from configure.py rename to configure index 76410b1a..7b559555 100755 --- a/configure.py +++ b/configure @@ -4,14 +4,22 @@ Usage: configure (--production | --development) + Options: - config_file A config file will all the information for the compilation - (Fortran Compiler, FLag, ...) - --production You cannot compile only one module with this flag. - but the compilation will be lighting fast + + config_file A config file with all the information for the compilation + Example config_files are given in config/ + + --production You can only compile all the modules with this flag, + but the compilation will be lighting fast + --development It will create a build.ninja for each directory - who containt a binary, than you can compile then - individualy if you want + who contains a binary, than you can compile then + individualy if you want + +Example: + + ./configure config/gfortran.cfg --production """ diff --git a/ocaml/.gitignore b/ocaml/.gitignore index e63d3ecc..cbd77939 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -5,6 +5,7 @@ qptypes_generator.byte _build qp_basis_clean.native qp_create_ezfio_from_xyz.native +qp_edit.native qp_print.native qp_run.native qp_set_ddci.native @@ -32,6 +33,7 @@ test_molecule test_point3d qp_basis_clean qp_create_ezfio_from_xyz +qp_edit qp_print qp_run qp_set_ddci diff --git a/ocaml/Makefile b/ocaml/Makefile index 6bf8d81b..53a750b6 100644 --- a/ocaml/Makefile +++ b/ocaml/Makefile @@ -72,7 +72,7 @@ Qptypes.ml: qptypes_generator.byte ./qptypes_generator.byte > Qptypes.ml ${QP_ROOT}/install/EZFIO/Ocaml/ezfio.ml: - $(MAKE) -C ${QP_ROOT}/install/src ezfio + $(NINJA) -C ${QP_ROOT}/install/EZFIO Input_auto_generated.ml qp_edit.ml: ei_handler.py ocaml_global diff --git a/ocaml/Qpackage.ml b/ocaml/Qpackage.ml index ef4476c6..3656327f 100644 --- a/ocaml/Qpackage.ml +++ b/ocaml/Qpackage.ml @@ -109,7 +109,11 @@ let get_ezfio_default directory data = let dirname = root^"/data/ezfio_defaults/" in let rec aux = function - | [] -> raise Not_found + | [] -> + begin + Printf.printf "%s/%s not found\n%!" directory data; + raise Not_found + end | filename :: tail -> let filename = dirname^filename diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index 05cc4be3..9277b276 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -38,10 +38,10 @@ header = r"""# # # https://github.com/LCPQ/quantum_package, # -# Generated automatically by {0}.".format(__file__) +# Generated automatically by {0} # # -""" +""".format(__file__) # __ # /__ | _ |_ _. | _. ._ o _. |_ | _ _ diff --git a/src/CID_selected/README.rst b/src/CID_selected/README.rst index ad309857..5a56d57a 100644 --- a/src/CID_selected/README.rst +++ b/src/CID_selected/README.rst @@ -33,120 +33,120 @@ Documentation Assume N_int is already provided. -`h_apply_cisd_selection_dipole_moment_z `_ +`h_apply_cisd_selection_dipole_moment_z `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_dipole_moment_z_diexc `_ +`h_apply_cisd_selection_dipole_moment_z_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_dipole_moment_z_monoexc `_ +`h_apply_cisd_selection_dipole_moment_z_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet `_ +`h_apply_cisd_selection_epstein_nesbet `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_epstein_nesbet_2x2 `_ +`h_apply_cisd_selection_epstein_nesbet_2x2 `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_epstein_nesbet_2x2_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_2x2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2 `_ +`h_apply_cisd_selection_epstein_nesbet_sc2 `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_epstein_nesbet_sc2_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_projected `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_h_core `_ +`h_apply_cisd_selection_h_core `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_h_core_diexc `_ +`h_apply_cisd_selection_h_core_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_h_core_monoexc `_ +`h_apply_cisd_selection_h_core_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. diff --git a/src/CISD_selected/README.rst b/src/CISD_selected/README.rst index 230df80c..00ef10bb 100644 --- a/src/CISD_selected/README.rst +++ b/src/CISD_selected/README.rst @@ -33,120 +33,120 @@ Documentation Assume N_int is already provided. -`h_apply_cisd_selection_dipole_moment_z `_ +`h_apply_cisd_selection_dipole_moment_z `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_dipole_moment_z_diexc `_ +`h_apply_cisd_selection_dipole_moment_z_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_dipole_moment_z_monoexc `_ +`h_apply_cisd_selection_dipole_moment_z_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet `_ +`h_apply_cisd_selection_epstein_nesbet `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_epstein_nesbet_2x2 `_ +`h_apply_cisd_selection_epstein_nesbet_2x2 `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_epstein_nesbet_2x2_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_2x2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2 `_ +`h_apply_cisd_selection_epstein_nesbet_sc2 `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_epstein_nesbet_sc2_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_projected `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_h_core `_ +`h_apply_cisd_selection_h_core `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_cisd_selection_h_core_diexc `_ +`h_apply_cisd_selection_h_core_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_h_core_monoexc `_ +`h_apply_cisd_selection_h_core_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. diff --git a/src/Hartree_Fock/EZFIO.cfg b/src/Hartree_Fock/EZFIO.cfg index 6410df46..e2b0ea5a 100644 --- a/src/Hartree_Fock/EZFIO.cfg +++ b/src/Hartree_Fock/EZFIO.cfg @@ -20,8 +20,3 @@ default: Huckel type: double precision doc: Calculated HF energy interface: output - -[energy_sdfsdf] -type: double precision -doc: Calculated HF energy -interface: output