From 22c5bea19881ffd20d99e0b499086803d0d3e785 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 30 Jun 2015 10:10:38 +0200 Subject: [PATCH 01/26] Fix cleaning module bug --- plugins/CAS_SD/README.rst | 10 ++-- plugins/Full_CI/README.rst | 46 ++++++++--------- plugins/MRCC/README.rst | 22 ++++---- plugins/Molden/.gitignore | 26 +++++----- plugins/Molden/tree_dependency.png | Bin 32081 -> 34857 bytes plugins/Perturbation/README.rst | 20 ++++---- scripts/compilation/qp_create_ninja.py | 4 +- scripts/module/module_handler.py | 5 +- src/Determinants/.gitignore | 1 - src/Determinants/README.rst | 2 +- src/Ezfio_files/README.rst | 68 +++++-------------------- src/Integrals_Monoelec/.gitignore | 1 - src/MOGuess/.gitignore | 1 - 13 files changed, 80 insertions(+), 126 deletions(-) diff --git a/plugins/CAS_SD/README.rst b/plugins/CAS_SD/README.rst index 92a4572b..f0fbbd17 100644 --- a/plugins/CAS_SD/README.rst +++ b/plugins/CAS_SD/README.rst @@ -34,24 +34,24 @@ Documentation Assume N_int is already provided. -`h_apply_cas_sd_pt2 `_ +`h_apply_cas_sd_pt2 `_ 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_cas_sd_pt2_diexc `_ +`h_apply_cas_sd_pt2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_pt2_monoexc `_ +`h_apply_cas_sd_pt2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected `_ +`h_apply_cas_sd_selected `_ 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. @@ -62,7 +62,7 @@ Documentation Assume N_int is already provided. -`h_apply_cas_sd_selected_monoexc `_ +`h_apply_cas_sd_selected_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/plugins/Full_CI/README.rst b/plugins/Full_CI/README.rst index 64e44609..396fbcd6 100644 --- a/plugins/Full_CI/README.rst +++ b/plugins/Full_CI/README.rst @@ -14,7 +14,7 @@ Documentation Undocumented -`h_apply_fci `_ +`h_apply_fci `_ 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. @@ -25,126 +25,126 @@ Documentation Assume N_int is already provided. -`h_apply_fci_mono `_ +`h_apply_fci_mono `_ 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_fci_mono_diexc `_ +`h_apply_fci_mono_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_mono_monoexc `_ +`h_apply_fci_mono_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_monoexc `_ +`h_apply_fci_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_no_skip `_ +`h_apply_fci_no_skip `_ 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_fci_no_skip_diexc `_ +`h_apply_fci_no_skip_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_no_skip_monoexc `_ +`h_apply_fci_no_skip_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_pt2 `_ +`h_apply_fci_pt2 `_ 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_fci_pt2_diexc `_ +`h_apply_fci_pt2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_pt2_monoexc `_ +`h_apply_fci_pt2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_delta_rho `_ +`h_apply_pt2_mono_delta_rho `_ 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_pt2_mono_delta_rho_diexc `_ +`h_apply_pt2_mono_delta_rho_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_delta_rho_monoexc `_ +`h_apply_pt2_mono_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_di_delta_rho `_ +`h_apply_pt2_mono_di_delta_rho `_ 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_pt2_mono_di_delta_rho_diexc `_ +`h_apply_pt2_mono_di_delta_rho_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_di_delta_rho_monoexc `_ +`h_apply_pt2_mono_di_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_delta_rho `_ +`h_apply_select_mono_delta_rho `_ 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_select_mono_delta_rho_diexc `_ +`h_apply_select_mono_delta_rho_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_delta_rho_monoexc `_ +`h_apply_select_mono_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_di_delta_rho `_ +`h_apply_select_mono_di_delta_rho `_ 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_select_mono_di_delta_rho_diexc `_ +`h_apply_select_mono_di_delta_rho_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_di_delta_rho_monoexc `_ +`h_apply_select_mono_di_delta_rho_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/plugins/MRCC/README.rst b/plugins/MRCC/README.rst index 608b8f86..52d7a316 100644 --- a/plugins/MRCC/README.rst +++ b/plugins/MRCC/README.rst @@ -20,19 +20,19 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ci_eigenvectors_dressed `_ +`ci_eigenvectors_dressed `_ Eigenvectors/values of the CI matrix -`ci_eigenvectors_s2_dressed `_ +`ci_eigenvectors_s2_dressed `_ Eigenvectors/values of the CI matrix -`ci_electronic_energy_dressed `_ +`ci_electronic_energy_dressed `_ Eigenvectors/values of the CI matrix -`ci_energy_dressed `_ +`ci_energy_dressed `_ N_states lowest eigenvalues of the dressed CI matrix @@ -76,20 +76,20 @@ Documentation Initial guess vectors are not necessarily orthonormal -`delta_ij `_ +`delta_ij `_ Dressing matrix in N_det basis -`delta_ij_non_cas `_ +`delta_ij_non_cas `_ Dressing matrix in SD basis -`diagonalize_ci_dressed `_ +`diagonalize_ci_dressed `_ Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix -`dressing_type `_ +`dressing_type `_ [ Simple | MRCC ] @@ -131,7 +131,7 @@ Documentation Assume N_int is already provided. -`h_matrix_dressed `_ +`h_matrix_dressed `_ Dressed H with Delta_ij @@ -147,6 +147,10 @@ Documentation cm/ +`lambda_pert `_ + cm/ + + `mrcc `_ Undocumented diff --git a/plugins/Molden/.gitignore b/plugins/Molden/.gitignore index 71247b95..0bc5ada9 100644 --- a/plugins/Molden/.gitignore +++ b/plugins/Molden/.gitignore @@ -1,20 +1,18 @@ -# -# Do not modify this file. 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zsG$NGZ0cyN(-bjf14$a<5Idwk1idwq(|jOa(Tl0g_S5>(#Qql$MOtqBQM zA4Ao_Wl?eF?k4>%tenu-Ocj^+V_a~WGF0yv1imWHJi3Etz3ns9>-G2}MZvfFu?sqU WY@9dGi!;&{PWB^}dxuY6_x}K{mEvyz diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst index aad453e8..9162e94b 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -85,7 +85,7 @@ Documentation Undocumented -`perturb_buffer_by_mono_delta_rho_one_point `_ +`perturb_buffer_by_mono_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. @@ -95,12 +95,12 @@ Documentation routine. -`perturb_buffer_by_mono_epstein_nesbet `_ +`perturb_buffer_by_mono_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ +`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. @@ -120,17 +120,17 @@ Documentation routine. -`perturb_buffer_by_mono_h_core `_ +`perturb_buffer_by_mono_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_moller_plesset `_ +`perturb_buffer_by_mono_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_delta_rho_one_point `_ +`perturb_buffer_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. @@ -140,12 +140,12 @@ Documentation routine. -`perturb_buffer_epstein_nesbet `_ +`perturb_buffer_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_2x2 `_ +`perturb_buffer_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. @@ -165,12 +165,12 @@ Documentation routine. -`perturb_buffer_h_core `_ +`perturb_buffer_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_moller_plesset `_ +`perturb_buffer_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index d9707dfb..21d84b39 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -737,7 +737,7 @@ def create_build_ninja_module(path_module): l_string += ["build dummy_target: update_build_ninja_root", "", "build all: make_all_binaries dummy_target", "", - "build local: make_local_binaries dummy_target", + "build local: make_local_binaries dummy_target", "", "default local", "", "build clean: make_clean dummy_target", ""] @@ -767,7 +767,7 @@ def create_build_ninja_global(l_module): "build all: make_all_binaries dummy_target", "default all", "", - "build clean: make_clean", + "build clean: make_clean dummy_target", "", ] path_ninja_cur = join(QP_ROOT, "build.ninja") diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index 8301e0b1..9e9f9e54 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -219,7 +219,7 @@ if __name__ == '__main__': for module in l_module: if not is_module(module): - print "{0} is not a volide module. Abort".format(module) + print "{0} is not a valide module. Abort".format(module) print "No NEEDED_CHILDREN_MODULES in it" sys.exit(1) @@ -237,8 +237,7 @@ if __name__ == '__main__': l_dir = ['IRPF90_temp', 'IRPF90_man'] l_file = ["irpf90_entities", "tags", "irpf90.make", - "Makefile", "Makefile.depend", - "build.ninja", ".ninja_log", ".ninja_deps", + "Makefile", "Makefile.depend", ".ninja_log", ".ninja_deps", "ezfio_interface.irp.f"] for module in l_module: diff --git a/src/Determinants/.gitignore b/src/Determinants/.gitignore index 06120dcd..15afac51 100644 --- a/src/Determinants/.gitignore +++ b/src/Determinants/.gitignore @@ -6,7 +6,6 @@ tags irpf90.make Makefile Makefile.depend -build.ninja .ninja_log .ninja_deps ezfio_interface.irp.f diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 5af5e170..e44c6fcf 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -241,7 +241,7 @@ Documentation Computes -`diagonalize_ci `_ +`diagonalize_ci `_ Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index 65ccb7e8..737f6d79 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -38,95 +38,51 @@ Documentation Output file for Bitmask -`output_cas_sd `_ - Output file for CAS_SD - - -`output_cid `_ - Output file for CID - - -`output_cid_sc2_selected `_ - Output file for CID_SC2_selected - - -`output_cid_selected `_ - Output file for CID_selected - - `output_cpu_time_0 `_ Initial CPU and wall times when printing in the output files -`output_determinants `_ +`output_determinants `_ Output file for Determinants -`output_electrons `_ +`output_electrons `_ Output file for Electrons -`output_ezfio_files `_ +`output_ezfio_files `_ Output file for Ezfio_files -`output_generators_cas `_ - Output file for Generators_CAS - - -`output_generators_full `_ - Output file for Generators_full - - -`output_hartree_fock `_ - Output file for Hartree_Fock - - -`output_integrals_bielec `_ +`output_integrals_bielec `_ Output file for Integrals_Bielec -`output_integrals_monoelec `_ +`output_integrals_monoelec `_ Output file for Integrals_Monoelec -`output_mo_basis `_ +`output_mo_basis `_ Output file for MO_Basis -`output_moguess `_ +`output_moguess `_ Output file for MOGuess -`output_mrcc `_ - Output file for MRCC +`output_molden `_ + Output file for Molden -`output_nuclei `_ +`output_nuclei `_ Output file for Nuclei -`output_perturbation `_ - Output file for Perturbation - - -`output_properties `_ - Output file for Properties - - -`output_pseudo `_ +`output_pseudo `_ Output file for Pseudo -`output_selectors_full `_ - Output file for Selectors_full - - -`output_singlerefmethod `_ - Output file for SingleRefMethod - - -`output_utils `_ +`output_utils `_ Output file for Utils diff --git a/src/Integrals_Monoelec/.gitignore b/src/Integrals_Monoelec/.gitignore index 6a1ebe1f..c30e4619 100644 --- a/src/Integrals_Monoelec/.gitignore +++ b/src/Integrals_Monoelec/.gitignore @@ -6,7 +6,6 @@ tags irpf90.make Makefile Makefile.depend -build.ninja .ninja_log .ninja_deps ezfio_interface.irp.f diff --git a/src/MOGuess/.gitignore b/src/MOGuess/.gitignore index e57e3bac..105b5526 100644 --- a/src/MOGuess/.gitignore +++ b/src/MOGuess/.gitignore @@ -6,7 +6,6 @@ tags irpf90.make Makefile Makefile.depend -build.ninja .ninja_log .ninja_deps ezfio_interface.irp.f From 9a1f83d1b89d1dadff82fd01d173b575a5ef8e5f Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 30 Jun 2015 10:34:28 +0200 Subject: [PATCH 02/26] Simplify qp_create_ninja and beter debug in module_handler --- scripts/compilation/qp_create_ninja.py | 18 ++++++++++-------- scripts/module/module_handler.py | 10 +++++++--- 2 files changed, 17 insertions(+), 11 deletions(-) diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index 21d84b39..ad421858 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -333,7 +333,7 @@ def ninja_gitignore_rule(): " description = Create gitignore for $module_rel", ""] -def ninja_gitignore_build(path_module, l_symlink, d_binaries): +def ninja_gitignore_build(path_module, d_binaries): """ """ @@ -342,9 +342,9 @@ def ninja_gitignore_build(path_module, l_symlink, d_binaries): l_b = [i.abs for i in d_binaries[path_module]] l_sym = [i.destination for i in l_symlink] - l_string = ["build {0}: build_gitignore {1} || {2}".format(path_gitignore, - " ".join(l_b), - " ".join(l_sym)), + l_string = ["build {0}: build_gitignore {1} || l_symlink_{2}".format(path_gitignore, + " ".join(l_b), + path_module.rel), " module_rel = {0}".format(path_module.rel), ""] @@ -519,10 +519,12 @@ def ninja_readme_build(path_module, d_irp, dict_root_path): path_readme = join(path_module.abs, "README.rst") root_module = dict_root_path[module] - l_depend = d_irp[path_module]["l_depend"] + [join(root_module.abs, "tags")] + tags = join(root_module.abs, "tags") + tree = join(root_module.abs, "tree_dependency.png") - l_string = ["build {0}: build_readme {1}".format(path_readme, - " ".join(l_depend)), + l_string = ["build {0}: build_readme {1} {2}".format(path_readme, + tags, + tree), " module_root = {0}".format(root_module.abs), " module_abs = {0}".format(path_module.abs), " module_rel = {0}".format(path_module.rel), ""] @@ -903,7 +905,7 @@ if __name__ == "__main__": l_string += ninja_binaries_build(module_to_compile, l_children, d_binaries) - l_string += ninja_gitignore_build(module_to_compile, l_symlink, d_binaries) + l_string += ninja_gitignore_build(module_to_compile, d_binaries) with open(join(QP_ROOT, "config", "build.ninja"), "w+") as f: f.write(header) diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index 9e9f9e54..10151a1f 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -85,7 +85,7 @@ def get_l_module_descendant(d_child, l_module): except KeyError: print >> sys.stderr, "`{0}` not submodule".format(module) print >> sys.stderr, "Check the corresponding NEEDED_CHILDREN_MODULES" - sys.exit(1) + raise return list(set(l)) @@ -123,8 +123,12 @@ class ModuleHandler(): d_child = self.dict_child for module_name in d_child: - d[module_name] = get_l_module_descendant(d_child, - d_child[module_name]) + try : + d[module_name] = get_l_module_descendant(d_child, + d_child[module_name]) + except KeyError: + print "Check NEEDED_CHILDREN_MODULES for {0}".format(module_name) + sys.exit(1) return d From b3996d7b4d87d91439a965f505bcf1fb20c7b53e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 30 Jun 2015 10:46:50 +0200 Subject: [PATCH 03/26] Minor changes --- config/ifort.cfg | 2 +- configure | 3 ++- plugins/MRCC/mrcc.irp.f | 3 +++ plugins/QmcChem/NEEDED_CHILDREN_MODULES | 2 +- plugins/QmcChem/README.rst | 23 +++-------------------- scripts/compilation/qp_create_ninja.py | 2 +- scripts/ezfio_interface/ei_handler.py | 2 +- 7 files changed, 12 insertions(+), 25 deletions(-) diff --git a/config/ifort.cfg b/config/ifort.cfg index e1a0dadf..66dc6d72 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags # -ftz : Flushes denormal results to zero # [OPT] -FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz +FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz -g # Profiling flags ################# diff --git a/configure b/configure index b810f600..840c721c 100755 --- a/configure +++ b/configure @@ -426,7 +426,8 @@ def create_ninja_and_rc(l_installed): 'export PYTHONPATH="${PYTHONPATH}":"${QP_PYTHON}"', 'export PATH="${PATH}":"${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml', 'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"', - 'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "" + 'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "", + 'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh}"', "", 'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true', "" ] diff --git a/plugins/MRCC/mrcc.irp.f b/plugins/MRCC/mrcc.irp.f index 2b879882..30f6645b 100644 --- a/plugins/MRCC/mrcc.irp.f +++ b/plugins/MRCC/mrcc.irp.f @@ -59,6 +59,9 @@ subroutine run_mrcc call diagonalize_ci_dressed E_new = sum(ci_energy_dressed) delta_E = dabs(E_new - E_old) + if (iteration > 20) then + exit + endif enddo call write_double(6,ci_energy_dressed(1),"Final MRCC energy") call ezfio_set_mrcc_energy(ci_energy_dressed(1)) diff --git a/plugins/QmcChem/NEEDED_CHILDREN_MODULES b/plugins/QmcChem/NEEDED_CHILDREN_MODULES index f7ed9913..aae89501 100644 --- a/plugins/QmcChem/NEEDED_CHILDREN_MODULES +++ b/plugins/QmcChem/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Determinants DensityFit +Determinants diff --git a/plugins/QmcChem/README.rst b/plugins/QmcChem/README.rst index 9a390cfd..8debf80c 100644 --- a/plugins/QmcChem/README.rst +++ b/plugins/QmcChem/README.rst @@ -8,41 +8,25 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ao_pseudo_grid `_ +`ao_pseudo_grid `_ Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C .br -`aux_pseudo_integral `_ - Pseudo-potential - - -`aux_pseudo_integral_local `_ - Local pseudo-potential - - -`aux_pseudo_integral_non_local `_ - Local pseudo-potential - - -`mo_pseudo_grid `_ +`mo_pseudo_grid `_ Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C .br -`pseudo_matrix `_ - Pseudo-potential expressed in the basis of ao products - - `save_for_qmc `_ Undocumented -`test_pseudo_grid_ao `_ +`test_pseudo_grid_ao `_ Undocumented @@ -58,5 +42,4 @@ Needed Modules .. image:: tree_dependency.png * `Determinants `_ -* `DensityFit `_ diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index 5b99e38d..e64d0a5e 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -257,7 +257,7 @@ def ninja_ezfio_rule(): install_lib_ezfio = join(QP_ROOT, 'install', 'EZFIO', "lib", "libezfio.a") l_cmd = ["cd {0}".format(QP_EZFIO)] + l_flag - l_cmd += ["ninja && ln -sf {0} {1}".format(install_lib_ezfio, EZFIO_LIB)] + l_cmd += ["rm -f make.config ; ninja && ln -sf {0} {1}".format(install_lib_ezfio, EZFIO_LIB)] l_string = ["rule build_ezfio", " command = {0}".format(" ; ".join(l_cmd)), diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index c92ac572..fccf006f 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -131,7 +131,7 @@ def get_type_dict(): fancy_type['bool'] = Type(None, "bool", "logical") fancy_type['character*(32)'] = Type(None, "string", "character*(32)") - fancy_type['character*(64)'] = Type(None, "string", "character*(68)") + fancy_type['character*(64)'] = Type(None, "string", "character*(64)") fancy_type['character*(256)'] = Type(None, "string", "character*(256)") # ~#~#~#~#~#~#~#~ # From 66e7409980e99b7546cd552b535712d1a51570d8 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 1 Jul 2015 19:29:08 +0200 Subject: [PATCH 04/26] QP_ROOT substitution in configure --- config/ifort.cfg | 2 +- configure | 9 ++--- plugins/CAS_SD/.gitignore | 3 +- plugins/Full_CI/.gitignore | 7 ++-- plugins/MRCC/.gitignore | 3 +- plugins/Perturbation/README.rst | 36 ++++++++++---------- plugins/QmcChem/.gitignore | 37 ++++++++++---------- src/Ezfio_files/README.rst | 60 ++++++++++++++++++++++++++------- 8 files changed, 94 insertions(+), 63 deletions(-) diff --git a/config/ifort.cfg b/config/ifort.cfg index c38d6724..9be91bae 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags # -ftz : Flushes denormal results to zero # [OPT] -FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz -g +FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz -g # Profiling flags ################# diff --git a/configure b/configure index 912b4451..6e73d312 100755 --- a/configure +++ b/configure @@ -429,8 +429,9 @@ def create_ninja_and_rc(l_installed): if os.path.isdir(path): l_python.append(path) - l_rc = [ - 'export QP_ROOT={0}'.format(QP_ROOT), + l_rc = [ 'export QP_ROOT={0}'.format(QP_ROOT) ] + \ + [ i.replace(QP_ROOT,"${QP_ROOT}") for i in + [ 'export QP_EZFIO={0}'.format(find_path('ezfio', l_installed)), 'export IRPF90={0}'.format(find_path("irpf90", l_installed)), 'export NINJA={0}'.format(find_path("ninja", l_installed)), @@ -439,10 +440,10 @@ def create_ninja_and_rc(l_installed): 'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"', 'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"', 'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "", - 'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh}"', "", + 'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "", 'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true', "" - ] + ] ] path = join(QP_ROOT, "quantum_package.rc") with open(path, "w+") as f: diff --git a/plugins/CAS_SD/.gitignore b/plugins/CAS_SD/.gitignore index ed6b1e0b..81eda54a 100644 --- a/plugins/CAS_SD/.gitignore +++ b/plugins/CAS_SD/.gitignore @@ -1,4 +1,4 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py +# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py IRPF90_temp IRPF90_man irpf90_entities @@ -6,7 +6,6 @@ tags irpf90.make Makefile Makefile.depend -build.ninja .ninja_log .ninja_deps ezfio_interface.irp.f diff --git a/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore index 5ebe1571..d2c39df7 100644 --- a/plugins/Full_CI/.gitignore +++ b/plugins/Full_CI/.gitignore @@ -1,4 +1,4 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py +# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py IRPF90_temp IRPF90_man irpf90_entities @@ -6,7 +6,6 @@ tags irpf90.make Makefile Makefile.depend -build.ninja .ninja_log .ninja_deps ezfio_interface.irp.f @@ -28,6 +27,6 @@ Nuclei Hartree_Fock Properties target_pt2 -full_ci +full_ci_no_skip var_pt2_ratio -full_ci_no_skip \ No newline at end of file +full_ci \ No newline at end of file diff --git a/plugins/MRCC/.gitignore b/plugins/MRCC/.gitignore index 21d10223..89657629 100644 --- a/plugins/MRCC/.gitignore +++ b/plugins/MRCC/.gitignore @@ -1,4 +1,4 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py +# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py IRPF90_temp IRPF90_man irpf90_entities @@ -6,7 +6,6 @@ tags irpf90.make Makefile Makefile.depend -build.ninja .ninja_log .ninja_deps ezfio_interface.irp.f diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst index 9162e94b..7be62489 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -85,92 +85,92 @@ Documentation Undocumented -`perturb_buffer_by_mono_delta_rho_one_point `_ +`perturb_buffer_by_mono_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_dipole_moment_z `_ +`perturb_buffer_by_mono_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet `_ +`perturb_buffer_by_mono_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ +`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_h_core `_ +`perturb_buffer_by_mono_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_moller_plesset `_ +`perturb_buffer_by_mono_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_delta_rho_one_point `_ +`perturb_buffer_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_dipole_moment_z `_ +`perturb_buffer_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet `_ +`perturb_buffer_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_2x2 `_ +`perturb_buffer_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2 `_ +`perturb_buffer_epstein_nesbet_sc2 `_ Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2_no_projected `_ +`perturb_buffer_epstein_nesbet_sc2_no_projected `_ Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2_projected `_ +`perturb_buffer_epstein_nesbet_sc2_projected `_ Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_h_core `_ +`perturb_buffer_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_moller_plesset `_ +`perturb_buffer_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. diff --git a/plugins/QmcChem/.gitignore b/plugins/QmcChem/.gitignore index 47d97b7d..94d13083 100644 --- a/plugins/QmcChem/.gitignore +++ b/plugins/QmcChem/.gitignore @@ -1,26 +1,23 @@ -# -# Do not modify this file. Add your ignored files to the gitignore -# (without the dot at the beginning) file. -# +# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py IRPF90_temp IRPF90_man -irpf90.make -tags -Makefile.depend irpf90_entities -build.ninja +tags +irpf90.make +Makefile +Makefile.depend .ninja_log .ninja_deps -Pseudo -Integrals_Monoelec -Bitmask -Integrals_Bielec -AOs -MOs -Determinants -Electrons -DensityFit -Utils -Nuclei +ezfio_interface.irp.f Ezfio_files -save_for_qmcchem +Determinants +Integrals_Monoelec +MO_Basis +Utils +Pseudo +Bitmask +AO_Basis +Electrons +Nuclei +Integrals_Bielec +save_for_qmcchem \ No newline at end of file diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index 737f6d79..e23bf778 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -38,51 +38,87 @@ Documentation Output file for Bitmask +`output_cas_sd `_ + Output file for CAS_SD + + `output_cpu_time_0 `_ Initial CPU and wall times when printing in the output files -`output_determinants `_ +`output_determinants `_ Output file for Determinants -`output_electrons `_ +`output_electrons `_ Output file for Electrons -`output_ezfio_files `_ +`output_ezfio_files `_ Output file for Ezfio_files -`output_integrals_bielec `_ +`output_full_ci `_ + Output file for Full_CI + + +`output_generators_cas `_ + Output file for Generators_CAS + + +`output_generators_full `_ + Output file for Generators_full + + +`output_hartree_fock `_ + Output file for Hartree_Fock + + +`output_integrals_bielec `_ Output file for Integrals_Bielec -`output_integrals_monoelec `_ +`output_integrals_monoelec `_ Output file for Integrals_Monoelec -`output_mo_basis `_ +`output_mo_basis `_ Output file for MO_Basis -`output_moguess `_ +`output_moguess `_ Output file for MOGuess -`output_molden `_ - Output file for Molden +`output_mrcc `_ + Output file for MRCC -`output_nuclei `_ +`output_nuclei `_ Output file for Nuclei -`output_pseudo `_ +`output_perturbation `_ + Output file for Perturbation + + +`output_properties `_ + Output file for Properties + + +`output_pseudo `_ Output file for Pseudo -`output_utils `_ +`output_qmcchem `_ + Output file for QmcChem + + +`output_selectors_full `_ + Output file for Selectors_full + + +`output_utils `_ Output file for Utils From 3386f90af4e37f016a3058ce1eef6f85ff4c7586 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 1 Jul 2015 19:40:39 +0200 Subject: [PATCH 05/26] QP_ROOT substitution in configure --- config/ifort.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/config/ifort.cfg b/config/ifort.cfg index 9be91bae..c38d6724 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags # -ftz : Flushes denormal results to zero # [OPT] -FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz -g +FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz -g # Profiling flags ################# From 7553b0877c41a0bb71b6b338183dbdabc30663e5 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 2 Jul 2015 09:40:21 +0200 Subject: [PATCH 06/26] Remove the raise, for only show the 'source message' / cleaning configure --- configure | 43 +++++++++++++++++------------ scripts/module/qp_install_module.py | 6 ++-- 2 files changed, 28 insertions(+), 21 deletions(-) diff --git a/configure b/configure index 6e73d312..58367ac5 100755 --- a/configure +++ b/configure @@ -45,7 +45,7 @@ QP_ROOT = os.getcwd() QP_ROOT_BIN = join(QP_ROOT, "bin") QP_ROOT_INSTALL = join(QP_ROOT, "install") -os.environ["PATH"] = os.environ["PATH"] + ":"+QP_ROOT_BIN +os.environ["PATH"] = os.environ["PATH"] + ":" + QP_ROOT_BIN d_dependency = { "ocaml": ["m4", "curl", "zlib", "patch", "gcc"], @@ -72,7 +72,8 @@ path_github = {"head": "http://github.com/", "tail": "archive/master.tar.gz"} ocaml = Info( url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh', - description=' Ocaml, Opam and the Core library (it will take some time roughly 20min)', + description= + ' Ocaml, Opam and the Core library (it will take some time roughly 20min)', default_path=join(QP_ROOT_BIN, "opam")) m4 = Info( @@ -128,12 +129,12 @@ ezfio = Info( d_info = dict() -for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt", +for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt", "resultsFile", "ninja", "emsl", "ezfio"]: exec ("d_info['{0}']={0}".format(m)) -def find_path(bin_, l_installed): +def find_path(bin_, l_installed, var_for_qp_root=False): """Use the global variable * l_installed * d_info @@ -143,6 +144,10 @@ def find_path(bin_, l_installed): locate = l_installed[bin_] except KeyError: locate = d_info[bin_].default_path + + if var_for_qp_root: + locate = locate.replace(QP_ROOT, "${QP_ROOT}") + return locate @@ -158,7 +163,8 @@ def check_output(*popenargs, **kwargs): >>> check_output(['/usr/bin/python', '--version']) Python 2.6.2 """ - process = subprocess.Popen(stdout=subprocess.PIPE,stderr=subprocess.PIPE, *popenargs, **kwargs) + process = subprocess.Popen(stdout=subprocess.PIPE, + stderr=subprocess.PIPE, *popenargs, **kwargs) output, unused_err = process.communicate() retcode = process.poll() if retcode: @@ -277,7 +283,8 @@ def installation(l_install_descendant): def create_rule_ninja(): l_rules = [ - "rule download", " command = wget --no-check-certificate ${url} -O ${out} -o /dev/null", + "rule download", + " command = wget --no-check-certificate ${url} -O ${out} -o /dev/null", " description = Downloading ${descr}", "" ] @@ -429,12 +436,15 @@ def create_ninja_and_rc(l_installed): if os.path.isdir(path): l_python.append(path) - l_rc = [ 'export QP_ROOT={0}'.format(QP_ROOT) ] + \ - [ i.replace(QP_ROOT,"${QP_ROOT}") for i in - [ - 'export QP_EZFIO={0}'.format(find_path('ezfio', l_installed)), - 'export IRPF90={0}'.format(find_path("irpf90", l_installed)), - 'export NINJA={0}'.format(find_path("ninja", l_installed)), + path_ezfio = find_path('ezfio', l_installed, var_for_qp_root=True) + path_irpf90 = find_path("irpf90", l_installed, var_for_qp_root=True) + path_ninja = find_path("ninja", l_installed, var_for_qp_root=True) + + l_rc = [ + 'export QP_ROOT={0}'.format(QP_ROOT), + 'export QP_EZFIO={0}'.format(path_ezfio), + 'export IRPF90={0}'.format(path_irpf90), + 'export NINJA={0}'.format(path_ninja), 'export QP_PYTHON={0}'.format(":".join(l_python)), "", 'export PYTHONPATH="${QP_PYTHON}":"${PYTHONPATH}"', 'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"', @@ -443,7 +453,7 @@ def create_ninja_and_rc(l_installed): 'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "", 'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true', "" - ] ] + ] path = join(QP_ROOT, "quantum_package.rc") with open(path, "w+") as f: @@ -451,16 +461,14 @@ def create_ninja_and_rc(l_installed): print "[ OK ] ({0})".format(path) - print str_info("build"), - command = ['bash', '-c', 'source {0} && env'.format(path)] - proc = subprocess.Popen(command, stdout=subprocess.PIPE) - for line in proc.stdout: (key, _, value) = line.partition("=") os.environ[key] = value.strip() + print str_info("build"), + qp_create_ninja = os.path.join(QP_ROOT, "scripts", "compilation", "qp_create_ninja.py") @@ -474,7 +482,6 @@ def create_ninja_and_rc(l_installed): def recommendation(): - print "Last Step:" path = join(QP_ROOT, "quantum_package.rc") print "Now :" print " source {0}".format(path) diff --git a/scripts/module/qp_install_module.py b/scripts/module/qp_install_module.py index 8aad1ae1..60f7446a 100755 --- a/scripts/module/qp_install_module.py +++ b/scripts/module/qp_install_module.py @@ -23,10 +23,10 @@ try: from module_handler import get_l_module_descendant from update_README import Doc_key, Needed_key from qp_path import QP_SRC, QP_PLUGINS - except ImportError: - print "source .quantum_package.rc" - raise + print "Please check if you have source the .quantum_package.rc" + print "(`source .quantum_package.rc`)" + print sys.exit(1) def save_new_module(path, l_child): From a67fd36524ad9966772f5e5d52cfb4a6aa9275a3 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 2 Jul 2015 09:55:41 +0200 Subject: [PATCH 07/26] Add Casino module --- plugins/Casino/.gitignore | 23 ++++++++++ plugins/Casino/NEEDED_CHILDREN_MODULES | 1 + plugins/Casino/README.rst | 27 ++++++++++++ .../Casino}/save_for_casino.irp.f | 0 plugins/Casino/tree_dependency.png | Bin 0 -> 65172 bytes plugins/Full_CI/.gitignore | 6 +-- plugins/Perturbation/README.rst | 36 ++++++++-------- scripts/module/qp_install_module.py | 3 +- src/Determinants/README.rst | 8 ---- src/Ezfio_files/README.rst | 40 +++++++----------- 10 files changed, 90 insertions(+), 54 deletions(-) create mode 100644 plugins/Casino/.gitignore create mode 100644 plugins/Casino/NEEDED_CHILDREN_MODULES create mode 100644 plugins/Casino/README.rst rename {src/Determinants => plugins/Casino}/save_for_casino.irp.f (100%) create mode 100644 plugins/Casino/tree_dependency.png diff --git a/plugins/Casino/.gitignore b/plugins/Casino/.gitignore new file mode 100644 index 00000000..acf88165 --- /dev/null +++ b/plugins/Casino/.gitignore @@ -0,0 +1,23 @@ +# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py +IRPF90_temp +IRPF90_man +irpf90_entities +tags +irpf90.make +Makefile +Makefile.depend +.ninja_log +.ninja_deps +ezfio_interface.irp.f +Ezfio_files +Determinants +Integrals_Monoelec +MO_Basis +Utils +Pseudo +Bitmask +AO_Basis +Electrons +Nuclei +Integrals_Bielec +save_for_casino \ No newline at end of file diff --git a/plugins/Casino/NEEDED_CHILDREN_MODULES b/plugins/Casino/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..aae89501 --- /dev/null +++ b/plugins/Casino/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Determinants diff --git a/plugins/Casino/README.rst b/plugins/Casino/README.rst new file mode 100644 index 00000000..02d9dc66 --- /dev/null +++ b/plugins/Casino/README.rst @@ -0,0 +1,27 @@ +====== +Casino +====== + +Documentation +============= + +.. Do not edit this section. It was auto-generated from the +.. by the `update_README.py` script. + +`prog_save_casino `_ + Undocumented + + +`save_casino `_ + Undocumented + +Needed Modules +============== + +.. Do not edit this section. 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SP4g7|XT0fTljFv=YyTf&(w?pW literal 0 HcmV?d00001 diff --git a/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore index d2c39df7..57302ebb 100644 --- a/plugins/Full_CI/.gitignore +++ b/plugins/Full_CI/.gitignore @@ -1,4 +1,4 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py +# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py IRPF90_temp IRPF90_man irpf90_entities @@ -27,6 +27,6 @@ Nuclei Hartree_Fock Properties target_pt2 -full_ci_no_skip +full_ci var_pt2_ratio -full_ci \ No newline at end of file +full_ci_no_skip \ No newline at end of file diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst index 7be62489..9162e94b 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -85,92 +85,92 @@ Documentation Undocumented -`perturb_buffer_by_mono_delta_rho_one_point `_ +`perturb_buffer_by_mono_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_dipole_moment_z `_ +`perturb_buffer_by_mono_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet `_ +`perturb_buffer_by_mono_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ +`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_h_core `_ +`perturb_buffer_by_mono_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_moller_plesset `_ +`perturb_buffer_by_mono_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_delta_rho_one_point `_ +`perturb_buffer_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_dipole_moment_z `_ +`perturb_buffer_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet `_ +`perturb_buffer_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_2x2 `_ +`perturb_buffer_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2 `_ +`perturb_buffer_epstein_nesbet_sc2 `_ Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2_no_projected `_ +`perturb_buffer_epstein_nesbet_sc2_no_projected `_ Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2_projected `_ +`perturb_buffer_epstein_nesbet_sc2_projected `_ Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_h_core `_ +`perturb_buffer_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_moller_plesset `_ +`perturb_buffer_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. diff --git a/scripts/module/qp_install_module.py b/scripts/module/qp_install_module.py index 60f7446a..3240e142 100755 --- a/scripts/module/qp_install_module.py +++ b/scripts/module/qp_install_module.py @@ -79,7 +79,7 @@ if __name__ == '__main__': l_children = arguments[""] - path = os.path.join(QP_SRC, arguments[""]) + path = os.path.join(QP_PLUGINS, arguments[""][0]) print "You will create the module:" print path @@ -103,6 +103,7 @@ if __name__ == '__main__': print l_child_reduce save_new_module(path, l_child_reduce) + print "This was a plugin, you can install it now" elif arguments["download"]: pass # d_local = get_dict_child([QP_SRC]) diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index e44c6fcf..e081f0ed 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -605,10 +605,6 @@ Documentation Undocumented -`prog_save_casino `_ - Undocumented - - `psi_average_norm_contrib `_ Contribution of determinants to the state-averaged density @@ -815,10 +811,6 @@ Documentation z component of the Spin -`save_casino `_ - Undocumented - - `save_natorb `_ Undocumented diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index e23bf778..77b07e43 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -38,8 +38,8 @@ Documentation Output file for Bitmask -`output_cas_sd `_ - Output file for CAS_SD +`output_casino `_ + Output file for Casino `output_cpu_time_0 `_ @@ -62,63 +62,55 @@ Documentation Output file for Full_CI -`output_generators_cas `_ - Output file for Generators_CAS - - -`output_generators_full `_ +`output_generators_full `_ Output file for Generators_full -`output_hartree_fock `_ +`output_hartree_fock `_ Output file for Hartree_Fock -`output_integrals_bielec `_ +`output_integrals_bielec `_ Output file for Integrals_Bielec -`output_integrals_monoelec `_ +`output_integrals_monoelec `_ Output file for Integrals_Monoelec -`output_mo_basis `_ +`output_mo_basis `_ Output file for MO_Basis -`output_moguess `_ +`output_moguess `_ Output file for MOGuess -`output_mrcc `_ - Output file for MRCC +`output_molden `_ + Output file for Molden -`output_nuclei `_ +`output_nuclei `_ Output file for Nuclei -`output_perturbation `_ +`output_perturbation `_ Output file for Perturbation -`output_properties `_ +`output_properties `_ Output file for Properties -`output_pseudo `_ +`output_pseudo `_ Output file for Pseudo -`output_qmcchem `_ - Output file for QmcChem - - -`output_selectors_full `_ +`output_selectors_full `_ Output file for Selectors_full -`output_utils `_ +`output_utils `_ Output file for Utils From 0cf1ccf74e43f33df6749550f5d8dd07e1547d80 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 2 Jul 2015 10:08:04 +0200 Subject: [PATCH 08/26] Fixe makefile for the ocaml to always update executable list --- ocaml/Makefile | 4 ++-- src/Ezfio_files/README.rst | 16 ++++++---------- 2 files changed, 8 insertions(+), 12 deletions(-) diff --git a/ocaml/Makefile b/ocaml/Makefile index 53a750b6..07803368 100644 --- a/ocaml/Makefile +++ b/ocaml/Makefile @@ -18,7 +18,7 @@ MLIFILES=$(wildcard *.mli) ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml)) ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qp_edit.native -.PHONY: executables default +.PHONY: executables default remake_executables default: $(ALL_TESTS) $(ALL_EXE) .gitignore @@ -34,7 +34,7 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore executables: $(QP_ROOT)/data/executables -$(QP_ROOT)/data/executables: +$(QP_ROOT)/data/executables: remake_executables $(QP_ROOT)/scripts/module/create_executables_list.sh external_libs: diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index 77b07e43..2b3fd735 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -86,31 +86,27 @@ Documentation Output file for MOGuess -`output_molden `_ - Output file for Molden - - -`output_nuclei `_ +`output_nuclei `_ Output file for Nuclei -`output_perturbation `_ +`output_perturbation `_ Output file for Perturbation -`output_properties `_ +`output_properties `_ Output file for Properties -`output_pseudo `_ +`output_pseudo `_ Output file for Pseudo -`output_selectors_full `_ +`output_selectors_full `_ Output file for Selectors_full -`output_utils `_ +`output_utils `_ Output file for Utils From 30dcb63621b8eba7c3f9377a2ec07560cdd902cb Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 2 Jul 2015 15:55:57 +0200 Subject: [PATCH 09/26] Move aos_ezfio.confing into EZFIO.cfg --- scripts/ezfio_interface/ei_handler.py | 2 +- src/AO_Basis/EZFIO.cfg | 50 +++++++++++++++++++++++++++ src/AO_Basis/aos.ezfio_config | 12 ------- 3 files changed, 51 insertions(+), 13 deletions(-) create mode 100644 src/AO_Basis/EZFIO.cfg delete mode 100644 src/AO_Basis/aos.ezfio_config diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index 688898f5..18fb055d 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -367,7 +367,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"): size_raw = str(size_raw) if size_raw.startswith('='): - size_convert = size_raw + size_convert = size_raw.replace('.', '_') else: size_raw = provider_info["size"].translate(None, "()") size_raw = size_raw.replace('.', '_') diff --git a/src/AO_Basis/EZFIO.cfg b/src/AO_Basis/EZFIO.cfg new file mode 100644 index 00000000..afcd941e --- /dev/null +++ b/src/AO_Basis/EZFIO.cfg @@ -0,0 +1,50 @@ +[ao_basis] +type: character*(256) +doc: name of the ao basis +interface: ezfio + +[ao_num] +type: integer +doc: number of ao +interface: ezfio + +[ao_prim_num] +type: integer +doc: number of prim +size: ao_basis.ao_num +interface: ezfio + +[ao_prim_num_max] +type: integer +doc: number of power +size: =maxval(ao_basis.ao_prim_num) +interface: ezfio + +[ao_nucl] +type: integer +doc: number of prim +size: ao_basis.ao_num +interface: ezfio + +[ao_power] +type: integer +doc: number of power +size: (ao_basis.ao_num,3) +interface: ezfio + +[ao_coef] +type: double precision +doc: number of power +size: (ao_basis.ao_num,ao_basis.ao_prim_num_max) +interface: ezfio + +[ao_expo] +type: double precision +doc: number of power +size: (ao_basis.ao_num,ao_basis.ao_prim_num_max) +interface: ezfio + +[ao_md5] +type: character*(32) +doc: number of power +interface: ezfio \ No newline at end of file diff --git a/src/AO_Basis/aos.ezfio_config b/src/AO_Basis/aos.ezfio_config deleted file mode 100644 index adcc5636..00000000 --- a/src/AO_Basis/aos.ezfio_config +++ /dev/null @@ -1,12 +0,0 @@ -ao_basis - ao_basis character*(256) - ao_num integer - ao_prim_num integer (ao_basis_ao_num) - ao_nucl integer (ao_basis_ao_num) - ao_power integer (ao_basis_ao_num,3) - ao_prim_num_max integer = maxval(ao_basis_ao_prim_num) - ao_coef double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max) - ao_expo double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max) - ao_md5 character*(32) - - From 19ec3a7d3c73ad2aa8ba2418b4a96f08d7e230d4 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 2 Jul 2015 16:00:59 +0200 Subject: [PATCH 10/26] Move electrons_ezfio.confing into EZFIO.cfg --- src/Electrons/EZFIO.cfg | 15 +++++++++++++++ src/Electrons/electrons.ezfio_config | 5 ----- 2 files changed, 15 insertions(+), 5 deletions(-) create mode 100644 src/Electrons/EZFIO.cfg delete mode 100644 src/Electrons/electrons.ezfio_config diff --git a/src/Electrons/EZFIO.cfg b/src/Electrons/EZFIO.cfg new file mode 100644 index 00000000..33801fce --- /dev/null +++ b/src/Electrons/EZFIO.cfg @@ -0,0 +1,15 @@ +[elec_alpha_num] +type: integer +doc: elec_alpha_num +interface: ezfio + +[elec_beta_num] +type: integer +doc: elec_beta_num +interface: ezfio + +[elec_num] +type: integer +doc: name of the ao basis +size: =(electrons.elec_alpha_num + electrons.elec_beta_num) +interface: ezfio \ No newline at end of file diff --git a/src/Electrons/electrons.ezfio_config b/src/Electrons/electrons.ezfio_config deleted file mode 100644 index d89823b7..00000000 --- a/src/Electrons/electrons.ezfio_config +++ /dev/null @@ -1,5 +0,0 @@ -electrons - elec_alpha_num integer - elec_beta_num integer - elec_num integer = electrons_elec_alpha_num + electrons_elec_beta_num - From a94d3e0e951fcf00aae8c42c597cc0eb56708161 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 2 Jul 2015 16:51:56 +0200 Subject: [PATCH 11/26] AO provider --- plugins/Full_CI/README.rst | 46 ++++++++++++------------ scripts/ezfio_interface/ei_handler.py | 24 ++++++++----- scripts/generate_h_apply.py | 3 +- src/.gitignore | 1 + src/AO_Basis/EZFIO.cfg | 4 +-- src/AO_Basis/README.rst | 52 +++++++++++++-------------- src/AO_Basis/aos.irp.f | 11 ++---- src/Electrons/EZFIO.cfg | 20 +++++------ src/Electrons/README.rst | 26 +++++++------- src/Electrons/electrons.irp.f | 22 ++---------- 10 files changed, 98 insertions(+), 111 deletions(-) diff --git a/plugins/Full_CI/README.rst b/plugins/Full_CI/README.rst index 396fbcd6..d94675eb 100644 --- a/plugins/Full_CI/README.rst +++ b/plugins/Full_CI/README.rst @@ -14,7 +14,7 @@ Documentation Undocumented -`h_apply_fci `_ +`h_apply_fci `_ 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. @@ -25,126 +25,126 @@ Documentation Assume N_int is already provided. -`h_apply_fci_mono `_ +`h_apply_fci_mono `_ 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_fci_mono_diexc `_ +`h_apply_fci_mono_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_mono_monoexc `_ +`h_apply_fci_mono_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_monoexc `_ +`h_apply_fci_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_no_skip `_ +`h_apply_fci_no_skip `_ 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_fci_no_skip_diexc `_ +`h_apply_fci_no_skip_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_no_skip_monoexc `_ +`h_apply_fci_no_skip_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_pt2 `_ +`h_apply_fci_pt2 `_ 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_fci_pt2_diexc `_ +`h_apply_fci_pt2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_pt2_monoexc `_ +`h_apply_fci_pt2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_delta_rho `_ +`h_apply_pt2_mono_delta_rho `_ 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_pt2_mono_delta_rho_diexc `_ +`h_apply_pt2_mono_delta_rho_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_delta_rho_monoexc `_ +`h_apply_pt2_mono_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_di_delta_rho `_ +`h_apply_pt2_mono_di_delta_rho `_ 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_pt2_mono_di_delta_rho_diexc `_ +`h_apply_pt2_mono_di_delta_rho_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_di_delta_rho_monoexc `_ +`h_apply_pt2_mono_di_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_delta_rho `_ +`h_apply_select_mono_delta_rho `_ 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_select_mono_delta_rho_diexc `_ +`h_apply_select_mono_delta_rho_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_delta_rho_monoexc `_ +`h_apply_select_mono_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_di_delta_rho `_ +`h_apply_select_mono_di_delta_rho `_ 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_select_mono_di_delta_rho_diexc `_ +`h_apply_select_mono_di_delta_rho_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_di_delta_rho_monoexc `_ +`h_apply_select_mono_di_delta_rho_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/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index 18fb055d..1be604da 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -239,13 +239,13 @@ def get_dict_config_file(module_obj): # Check if type is avalaible try: - type_ = config_file.get(section, "type") + type_ = config_file.get(section, "type").strip() except ConfigParser.NoOptionError: error("type", pvd, module_obj.path) sys.exit(1) if type_ not in type_dict: - print "{0} not avalaible. Choose in:".format(type_) + print "{0} not avalaible. Choose in:".format(type_).strip() print ", ".join(sorted([i for i in type_dict])) sys.exit(1) else: @@ -279,13 +279,16 @@ def get_dict_config_file(module_obj): d[pvd][option] = d_default[option] # If interface is input we need a default value information - if "ocaml" in d[pvd]["interface"]: - try: - default_raw = config_file.get(section, "default") - except ConfigParser.NoOptionError: + + try: + default_raw = config_file.get(section, "default") + except ConfigParser.NoOptionError: + if "ocaml" in d[pvd]["interface"]: error("default", pvd, module_obj.path) sys.exit(1) - + else: + pass + else: try: d[pvd]["default"] = is_bool(default_raw) except TypeError: @@ -435,13 +438,18 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"): # It is the last so we don't need to right align it str_size = size_format_to_ezfio(size_raw) if size_raw else "" + if "default" in provider_info and provider_info["default"].fortran.startswith("="): + str_default = provider_info["default"].fortran.replace('.', '_') + else: + str_default = "" + # Get the string in to good format (left align and co) str_name = str_name_format(name_raw) str_fortran_type = str_type_format(fortran_type_raw) # Return the string if config_or_default == "config": - s = " {0} {1} {2}".format(str_name, str_fortran_type, str_size) + s = " {0} {1} {2} {3}".format(str_name, str_fortran_type, str_size, str_default) elif config_or_default == "default": try: str_value = provider_info["default"].ocaml diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index 9f878d7d..ce944864 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -43,7 +43,8 @@ class H_apply(object): self.perturbation = None #s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(NONE) & - s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(SHARED) & + s["omp_parallel"] = """ PROVIDE elec_num_tab + !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, & !$OMP occ_particle,occ_hole,j_a,k_a,other_spin, & !$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, & diff --git a/src/.gitignore b/src/.gitignore index 9bba1426..1e9f0bc4 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -23,3 +23,4 @@ QmcChem Selectors_full Selectors_no_sorted SingleRefMethod +Casino \ No newline at end of file diff --git a/src/AO_Basis/EZFIO.cfg b/src/AO_Basis/EZFIO.cfg index afcd941e..6ace9e9a 100644 --- a/src/AO_Basis/EZFIO.cfg +++ b/src/AO_Basis/EZFIO.cfg @@ -6,7 +6,7 @@ interface: ezfio [ao_num] type: integer doc: number of ao -interface: ezfio +interface: ezfio, provider [ao_prim_num] type: integer @@ -17,7 +17,7 @@ interface: ezfio [ao_prim_num_max] type: integer doc: number of power -size: =maxval(ao_basis.ao_prim_num) +default: =maxval(ao_basis.ao_prim_num) interface: ezfio [ao_nucl] diff --git a/src/AO_Basis/README.rst b/src/AO_Basis/README.rst index da1ba1dc..ec73b14f 100644 --- a/src/AO_Basis/README.rst +++ b/src/AO_Basis/README.rst @@ -46,61 +46,61 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ao_coef `_ +`ao_coef `_ AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs. -`ao_coef_normalized `_ +`ao_coef_normalized `_ Coefficients including the AO normalization -`ao_coef_normalized_ordered `_ +`ao_coef_normalized_ordered `_ Sorted primitives to accelerate 4 index MO transformation -`ao_coef_normalized_ordered_transp `_ +`ao_coef_normalized_ordered_transp `_ Transposed ao_coef_normalized_ordered -`ao_expo `_ +`ao_expo `_ AO Exponents read from input -`ao_expo_ordered `_ +`ao_expo_ordered `_ Sorted primitives to accelerate 4 index MO transformation -`ao_expo_ordered_transp `_ +`ao_expo_ordered_transp `_ Transposed ao_expo_ordered -`ao_l `_ +`ao_l `_ ao_l = l value of the AO: a+b+c in x^a y^b z^c -`ao_l_char `_ +`ao_l_char `_ ao_l = l value of the AO: a+b+c in x^a y^b z^c -`ao_l_char_space `_ +`ao_l_char_space `_ Undocumented -`ao_md5 `_ +`ao_md5 `_ MD5 key characteristic of the AO basis -`ao_nucl `_ +`ao_nucl `_ Index of the nuclei on which the ao is centered -`ao_num `_ - Number of atomic orbitals +`ao_num `_ + number of ao -`ao_num_align `_ - Number of atomic orbitals +`ao_num_align `_ + Number of atomic orbitals align `ao_overlap `_ @@ -128,27 +128,27 @@ Documentation :math:`\int \chi_i(r) \chi_j(r) dr)` -`ao_power `_ +`ao_power `_ Powers of x,y and z read from input -`ao_prim_num `_ +`ao_prim_num `_ Number of primitives per atomic orbital -`ao_prim_num_max `_ +`ao_prim_num_max `_ Undocumented -`ao_prim_num_max_align `_ +`ao_prim_num_max_align `_ Undocumented -`l_to_charater `_ +`l_to_charater `_ character corresponding to the "L" value of an AO orbital -`n_aos_max `_ +`n_aos_max `_ Number of AOs per atom @@ -160,21 +160,21 @@ Documentation Undocumented -`nucl_aos `_ +`nucl_aos `_ List of AOs attached on each atom -`nucl_list_shell_aos `_ +`nucl_list_shell_aos `_ Index of the shell type Aos and of the corresponding Aos Per convention, for P,D,F and G AOs, we take the index of the AO with the the corresponding power in the "X" axis -`nucl_n_aos `_ +`nucl_n_aos `_ Number of AOs per atom -`nucl_num_shell_aos `_ +`nucl_num_shell_aos `_ Index of the shell type Aos and of the corresponding Aos Per convention, for P,D,F and G AOs, we take the index of the AO with the the corresponding power in the "X" axis diff --git a/src/AO_Basis/aos.irp.f b/src/AO_Basis/aos.irp.f index b9c82327..b990e7c2 100644 --- a/src/AO_Basis/aos.irp.f +++ b/src/AO_Basis/aos.irp.f @@ -1,17 +1,10 @@ - BEGIN_PROVIDER [ integer, ao_num ] -&BEGIN_PROVIDER [ integer, ao_num_align ] +BEGIN_PROVIDER [ integer, ao_num_align ] implicit none BEGIN_DOC - ! Number of atomic orbitals + ! Number of atomic orbitals align END_DOC - ao_num = -1 - PROVIDE ezfio_filename - call ezfio_get_ao_basis_ao_num(ao_num) - if (ao_num <= 0) then - stop 'Number of contracted gaussians should be > 0' - endif integer :: align_double ao_num_align = align_double(ao_num) END_PROVIDER diff --git a/src/Electrons/EZFIO.cfg b/src/Electrons/EZFIO.cfg index 33801fce..aecf2dc0 100644 --- a/src/Electrons/EZFIO.cfg +++ b/src/Electrons/EZFIO.cfg @@ -1,15 +1,15 @@ [elec_alpha_num] -type: integer -doc: elec_alpha_num -interface: ezfio +type: Positive_int +doc: Numbers of electrons alpha ("up") +interface: ezfio, provider [elec_beta_num] -type: integer -doc: elec_beta_num -interface: ezfio +type: Positive_int +doc: Numbers of electrons beta ("down") +interface: ezfio, provider [elec_num] -type: integer -doc: name of the ao basis -size: =(electrons.elec_alpha_num + electrons.elec_beta_num) -interface: ezfio \ No newline at end of file +type: Positive_int +doc: Numbers total of electrons (alpha + beta) +default: =(electrons.elec_alpha_num + electrons.elec_beta_num) +interface: ezfio, provider \ No newline at end of file diff --git a/src/Electrons/README.rst b/src/Electrons/README.rst index ecbcf9c4..9c313547 100644 --- a/src/Electrons/README.rst +++ b/src/Electrons/README.rst @@ -34,18 +34,18 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`elec_alpha_num `_ - Numbers of alpha ("up") , beta ("down") and total electrons - - -`elec_beta_num `_ - Numbers of alpha ("up") , beta ("down") and total electrons - - -`elec_num `_ - Numbers of alpha ("up") , beta ("down") and total electrons - - -`elec_num_tab `_ +`elec_alpha_num `_ + Numbers of electrons alpha ("up") + + +`elec_beta_num `_ + Numbers of electrons beta ("down") + + +`elec_num `_ + Numbers total of electrons (alpha + beta) + + +`elec_num_tab `_ Numbers of alpha ("up") , beta ("down") and total electrons diff --git a/src/Electrons/electrons.irp.f b/src/Electrons/electrons.irp.f index c442489d..939243cd 100644 --- a/src/Electrons/electrons.irp.f +++ b/src/Electrons/electrons.irp.f @@ -1,29 +1,13 @@ - BEGIN_PROVIDER [ integer, elec_alpha_num ] -&BEGIN_PROVIDER [ integer, elec_beta_num ] -&BEGIN_PROVIDER [ integer, elec_num ] -&BEGIN_PROVIDER [ integer, elec_num_tab, (2) ] +BEGIN_PROVIDER [ integer, elec_num_tab, (2)] implicit none BEGIN_DOC ! Numbers of alpha ("up") , beta ("down") and total electrons END_DOC PROVIDE ezfio_filename - call ezfio_get_electrons_elec_alpha_num(elec_alpha_num) - call ezfio_get_electrons_elec_beta_num(elec_beta_num) - call ezfio_get_electrons_elec_num(elec_num) + elec_num_tab(1) = elec_alpha_num elec_num_tab(2) = elec_beta_num - ASSERT (elec_alpha_num > 0) - ASSERT (elec_beta_num >= 0) - call write_time(output_Electrons) - call write_int(output_Electrons,elec_num, & - 'Number of electrons' ) - call write_int(output_Electrons,elec_alpha_num, & - 'Number of alpha electrons' ) - call write_int(output_Electrons,elec_beta_num, & - 'Number of beta electrons' ) - write(output_Electrons,*) + END_PROVIDER - - From 5b24f53ab6280e1015cc776cdd7bc1c46e088d32 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 2 Jul 2015 18:51:08 +0200 Subject: [PATCH 12/26] Workaround for ezfio bug --- src/Electrons/EZFIO.cfg | 4 ++-- src/Electrons/README.rst | 12 ++++++------ src/Electrons/electrons.irp.f | 4 +++- 3 files changed, 11 insertions(+), 9 deletions(-) diff --git a/src/Electrons/EZFIO.cfg b/src/Electrons/EZFIO.cfg index aecf2dc0..7f1d2f3d 100644 --- a/src/Electrons/EZFIO.cfg +++ b/src/Electrons/EZFIO.cfg @@ -11,5 +11,5 @@ interface: ezfio, provider [elec_num] type: Positive_int doc: Numbers total of electrons (alpha + beta) -default: =(electrons.elec_alpha_num + electrons.elec_beta_num) -interface: ezfio, provider \ No newline at end of file +default: = electrons.elec_alpha_num + electrons.elec_beta_num +interface: ezfio \ No newline at end of file diff --git a/src/Electrons/README.rst b/src/Electrons/README.rst index 9c313547..5c785e4e 100644 --- a/src/Electrons/README.rst +++ b/src/Electrons/README.rst @@ -34,7 +34,7 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`elec_alpha_num `_ +`elec_alpha_num `_ Numbers of electrons alpha ("up") @@ -42,10 +42,10 @@ Documentation Numbers of electrons beta ("down") -`elec_num `_ - Numbers total of electrons (alpha + beta) - - -`elec_num_tab `_ +`elec_num `_ + Numbers of alpha ("up") , beta ("down") and total electrons + + +`elec_num_tab `_ Numbers of alpha ("up") , beta ("down") and total electrons diff --git a/src/Electrons/electrons.irp.f b/src/Electrons/electrons.irp.f index 939243cd..701a97d2 100644 --- a/src/Electrons/electrons.irp.f +++ b/src/Electrons/electrons.irp.f @@ -1,4 +1,5 @@ -BEGIN_PROVIDER [ integer, elec_num_tab, (2)] + BEGIN_PROVIDER [ integer, elec_num] +&BEGIN_PROVIDER [ integer, elec_num_tab, (2)] implicit none BEGIN_DOC @@ -6,6 +7,7 @@ BEGIN_PROVIDER [ integer, elec_num_tab, (2)] END_DOC PROVIDE ezfio_filename + call ezfio_get_electrons_elec_num(elec_num) elec_num_tab(1) = elec_alpha_num elec_num_tab(2) = elec_beta_num From ef82cdf124970df345f63ca625c55a0dd56345c6 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Fri, 3 Jul 2015 10:35:17 +0200 Subject: [PATCH 13/26] Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg --- plugins/Hartree_Fock/.gitignore | 1 - src/AO_Basis/EZFIO.cfg | 30 ++++---- src/AO_Basis/README.rst | 55 +++++++------- src/AO_Basis/aos.irp.f | 124 ++++---------------------------- src/Determinants/.gitignore | 1 - 5 files changed, 55 insertions(+), 156 deletions(-) diff --git a/plugins/Hartree_Fock/.gitignore b/plugins/Hartree_Fock/.gitignore index c6be1d0d..dbafb30b 100644 --- a/plugins/Hartree_Fock/.gitignore +++ b/plugins/Hartree_Fock/.gitignore @@ -6,7 +6,6 @@ tags irpf90.make Makefile Makefile.depend -build.ninja .ninja_log .ninja_deps ezfio_interface.irp.f diff --git a/src/AO_Basis/EZFIO.cfg b/src/AO_Basis/EZFIO.cfg index 6ace9e9a..4cb3b390 100644 --- a/src/AO_Basis/EZFIO.cfg +++ b/src/AO_Basis/EZFIO.cfg @@ -10,41 +10,41 @@ interface: ezfio, provider [ao_prim_num] type: integer -doc: number of prim -size: ao_basis.ao_num -interface: ezfio +doc: Number of primitives per atomic orbital +size: (ao_basis.ao_num) +interface: ezfio, provider [ao_prim_num_max] type: integer -doc: number of power +doc: number of primitive maximun default: =maxval(ao_basis.ao_prim_num) interface: ezfio [ao_nucl] type: integer -doc: number of prim -size: ao_basis.ao_num -interface: ezfio +doc: Index of the nuclei on which the ao is centered +size: (ao_basis.ao_num) +interface: ezfio, provider [ao_power] type: integer -doc: number of power +doc: power for each dimension for each ao_basis size: (ao_basis.ao_num,3) -interface: ezfio +interface: ezfio, provider [ao_coef] type: double precision -doc: number of power +doc: AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs. size: (ao_basis.ao_num,ao_basis.ao_prim_num_max) -interface: ezfio +interface: ezfio, provider [ao_expo] type: double precision -doc: number of power +doc: expo for each primitive of each ao_basis size: (ao_basis.ao_num,ao_basis.ao_prim_num_max) -interface: ezfio +interface: ezfio, provider [ao_md5] type: character*(32) -doc: number of power -interface: ezfio \ No newline at end of file +doc: MD5 key characteristic of the AO basis +interface: ezfio, provider \ No newline at end of file diff --git a/src/AO_Basis/README.rst b/src/AO_Basis/README.rst index ec73b14f..4a1aa1ef 100644 --- a/src/AO_Basis/README.rst +++ b/src/AO_Basis/README.rst @@ -46,56 +46,55 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ao_coef `_ - AO Coefficients, read from input. Those should not be used directly, as - the MOs are expressed on the basis of **normalized** AOs. +`ao_coef `_ + AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs. -`ao_coef_normalized `_ +`ao_coef_normalized `_ Coefficients including the AO normalization -`ao_coef_normalized_ordered `_ +`ao_coef_normalized_ordered `_ Sorted primitives to accelerate 4 index MO transformation -`ao_coef_normalized_ordered_transp `_ +`ao_coef_normalized_ordered_transp `_ Transposed ao_coef_normalized_ordered -`ao_expo `_ - AO Exponents read from input +`ao_expo `_ + expo for each primitive of each ao_basis -`ao_expo_ordered `_ +`ao_expo_ordered `_ Sorted primitives to accelerate 4 index MO transformation -`ao_expo_ordered_transp `_ +`ao_expo_ordered_transp `_ Transposed ao_expo_ordered -`ao_l `_ +`ao_l `_ ao_l = l value of the AO: a+b+c in x^a y^b z^c -`ao_l_char `_ +`ao_l_char `_ ao_l = l value of the AO: a+b+c in x^a y^b z^c -`ao_l_char_space `_ +`ao_l_char_space `_ Undocumented -`ao_md5 `_ +`ao_md5 `_ MD5 key characteristic of the AO basis -`ao_nucl `_ +`ao_nucl `_ Index of the nuclei on which the ao is centered -`ao_num `_ +`ao_num `_ number of ao @@ -128,27 +127,27 @@ Documentation :math:`\int \chi_i(r) \chi_j(r) dr)` -`ao_power `_ - Powers of x,y and z read from input +`ao_power `_ + power for each dimension for each ao_basis -`ao_prim_num `_ +`ao_prim_num `_ Number of primitives per atomic orbital -`ao_prim_num_max `_ +`ao_prim_num_max `_ Undocumented -`ao_prim_num_max_align `_ - Undocumented +`ao_prim_num_max_align `_ + Number of primitives per atomic orbital aligned -`l_to_charater `_ +`l_to_charater `_ character corresponding to the "L" value of an AO orbital -`n_aos_max `_ +`n_aos_max `_ Number of AOs per atom @@ -160,21 +159,21 @@ Documentation Undocumented -`nucl_aos `_ +`nucl_aos `_ List of AOs attached on each atom -`nucl_list_shell_aos `_ +`nucl_list_shell_aos `_ Index of the shell type Aos and of the corresponding Aos Per convention, for P,D,F and G AOs, we take the index of the AO with the the corresponding power in the "X" axis -`nucl_n_aos `_ +`nucl_n_aos `_ Number of AOs per atom -`nucl_num_shell_aos `_ +`nucl_num_shell_aos `_ Index of the shell type Aos and of the corresponding Aos Per convention, for P,D,F and G AOs, we take the index of the AO with the the corresponding power in the "X" axis diff --git a/src/AO_Basis/aos.irp.f b/src/AO_Basis/aos.irp.f index b990e7c2..27a79b4f 100644 --- a/src/AO_Basis/aos.irp.f +++ b/src/AO_Basis/aos.irp.f @@ -7,72 +7,17 @@ BEGIN_PROVIDER [ integer, ao_num_align ] integer :: align_double ao_num_align = align_double(ao_num) -END_PROVIDER - -BEGIN_PROVIDER [ integer, ao_power, (ao_num_align,3) ] - implicit none - BEGIN_DOC - ! Powers of x,y and z read from input - END_DOC - PROVIDE ezfio_filename - - integer :: i,j,k - integer, allocatable :: ibuffer(:,:) - allocate ( ibuffer(ao_num,3) ) - ibuffer = 0 - call ezfio_get_ao_basis_ao_power(ibuffer) - ao_power = 0 - do j = 1, 3 - do i = 1, ao_num - ao_power(i,j) = ibuffer(i,j) - enddo - enddo - deallocate(ibuffer) - -END_PROVIDER +END_PROVIDER -BEGIN_PROVIDER [ double precision, ao_expo, (ao_num_align,ao_prim_num_max) ] - implicit none - BEGIN_DOC - ! AO Exponents read from input - END_DOC - PROVIDE ezfio_filename - - double precision, allocatable :: buffer(:,:) - allocate ( buffer(ao_num,ao_prim_num_max) ) - integer :: i,j,k - ao_expo = 0.d0 - buffer = 0.d0 - call ezfio_get_ao_basis_ao_expo(buffer) - do j = 1, ao_prim_num_max - do i = 1, ao_num - ao_expo(i,j) = buffer(i,j) - enddo - enddo - deallocate(buffer) -END_PROVIDER - -BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ] - implicit none - BEGIN_DOC - ! AO Coefficients, read from input. Those should not be used directly, as - ! the MOs are expressed on the basis of **normalized** AOs. - END_DOC - PROVIDE ezfio_filename - - double precision, allocatable :: buffer(:,:) - allocate ( buffer(ao_num,ao_prim_num_max) ) - integer :: i,j,k - ao_coef = 0.d0 - buffer = 0.d0 - call ezfio_get_ao_basis_ao_coef(buffer) - do j = 1, ao_prim_num_max - do i = 1, ao_num - ao_coef(i,j) = buffer(i,j) - enddo - enddo - deallocate(buffer) -END_PROVIDER + BEGIN_PROVIDER [ integer, ao_prim_num_max ] +&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ] + implicit none + ao_prim_num_max = 0 + PROVIDE ezfio_filename + call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max) + integer :: align_double + ao_prim_num_max_align = align_double(ao_prim_num_max) + END_PROVIDER BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ] implicit none @@ -151,7 +96,6 @@ BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max_alig END_PROVIDER - BEGIN_PROVIDER [ integer, ao_l, (ao_num) ] &BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ] implicit none @@ -165,49 +109,17 @@ END_PROVIDER enddo END_PROVIDER - - -BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num_align) ] +BEGIN_PROVIDER [ integer, ao_prim_num_max_align ] implicit none - BEGIN_DOC -! Number of primitives per atomic orbital +! Number of primitives per atomic orbital aligned END_DOC - ao_prim_num = 0 - PROVIDE ezfio_filename - call ezfio_get_ao_basis_ao_prim_num(ao_prim_num) - integer :: i - character*(80) :: message - do i=1,ao_num - if (ao_prim_num(i) <= 0) then - write(message,'(A,I6,A)') 'Number of primitives of contraction ',i,' should be > 0' - print *, message - stop - endif - enddo - -END_PROVIDER - - BEGIN_PROVIDER [ integer, ao_prim_num_max ] -&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ] - implicit none - ao_prim_num_max = 0 - PROVIDE ezfio_filename - call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max) integer :: align_double ao_prim_num_max_align = align_double(ao_prim_num_max) - END_PROVIDER - -BEGIN_PROVIDER [ integer, ao_nucl, (ao_num)] - BEGIN_DOC -! Index of the nuclei on which the ao is centered - END_DOC - implicit none - PROVIDE ezfio_filename - call ezfio_get_ao_basis_ao_nucl(ao_nucl) END_PROVIDER + BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)] BEGIN_DOC ! character corresponding to the "L" value of an AO orbital @@ -392,13 +304,3 @@ BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ] ao_l_char_space(i) = give_ao_character_space enddo END_PROVIDER - -BEGIN_PROVIDER [ character*(32), ao_md5 ] - BEGIN_DOC -! MD5 key characteristic of the AO basis - END_DOC - implicit none - PROVIDE ezfio_filename - call ezfio_get_ao_basis_ao_md5(ao_md5) -END_PROVIDER - diff --git a/src/Determinants/.gitignore b/src/Determinants/.gitignore index 15afac51..d845043c 100644 --- a/src/Determinants/.gitignore +++ b/src/Determinants/.gitignore @@ -24,6 +24,5 @@ guess_singlet truncate_wf save_natorb program_initial_determinants -save_for_casino det_svd guess_doublet \ No newline at end of file From c1d57e354f48c86b000e414a088e266f12120d43 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Fri, 3 Jul 2015 11:03:12 +0200 Subject: [PATCH 14/26] Rename in ddci --- plugins/DDCI_selected/ddci.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/DDCI_selected/ddci.irp.f b/plugins/DDCI_selected/ddci.irp.f index cab29542..3fcb443b 100644 --- a/plugins/DDCI_selected/ddci.irp.f +++ b/plugins/DDCI_selected/ddci.irp.f @@ -1,4 +1,4 @@ -program full_ci +program ddci implicit none integer :: i,k From 09da801b1da5e4cf7d00e823798e93e7bf16da32 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Fri, 3 Jul 2015 12:18:02 +0200 Subject: [PATCH 15/26] Fix #87 --- configure | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/configure b/configure index 58367ac5..d99c3811 100755 --- a/configure +++ b/configure @@ -72,8 +72,7 @@ path_github = {"head": "http://github.com/", "tail": "archive/master.tar.gz"} ocaml = Info( url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh', - description= - ' Ocaml, Opam and the Core library (it will take some time roughly 20min)', + description=' Ocaml, Opam and the Core library (it will take some time roughly 20min)', default_path=join(QP_ROOT_BIN, "opam")) m4 = Info( @@ -416,10 +415,8 @@ def create_ninja_and_rc(l_installed): """ - d_print = { - "qp_root": "Creating quantum_package.rc...", - "build": "Creating build.ninja..." - } + d_print = {"qp_root": "Creating quantum_package.rc...", + "build": "Creating build.ninja..."} length = max(map(len, d_print.values())) @@ -474,9 +471,13 @@ def create_ninja_and_rc(l_installed): l = [qp_create_ninja, "create"] + sys.argv[1:] try: - subprocess.check_call(" ".join(l), shell=True) + subprocess.check_call(" ".join(l), shell=True,stderr="/dev/null") except: - raise + print "[ FAIL ]" + print "Check the valididy of the config file provided ({0})".format(sys.argv[1]) + print "Exit..." + sys.exit(1) + else: print "[ OK ]" From f93eeac8e22361809fdc7883fc59078da7d6b23e Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Fri, 3 Jul 2015 12:35:24 +0200 Subject: [PATCH 16/26] Realy fix #84 --- configure | 4 ++- plugins/loc_cele/NEEDED_CHILDREN_MODULES | 2 +- plugins/loc_cele/README.rst | 5 ---- plugins/loc_cele/tree_dependency.png | Bin 48913 -> 30510 bytes src/Determinants/README.rst | 32 +++++++++++++++++------ src/Ezfio_files/README.rst | 24 +++++++++++------ 6 files changed, 44 insertions(+), 23 deletions(-) diff --git a/configure b/configure index d99c3811..5047052c 100755 --- a/configure +++ b/configure @@ -470,8 +470,10 @@ def create_ninja_and_rc(l_installed): "qp_create_ninja.py") l = [qp_create_ninja, "create"] + sys.argv[1:] + try: - subprocess.check_call(" ".join(l), shell=True,stderr="/dev/null") + with open('/dev/null', 'w') as dnull: + subprocess.check_call(" ".join(l), shell=True,stderr=dnull) except: print "[ FAIL ]" print "Check the valididy of the config file provided ({0})".format(sys.argv[1]) diff --git a/plugins/loc_cele/NEEDED_CHILDREN_MODULES b/plugins/loc_cele/NEEDED_CHILDREN_MODULES index a23aa5ae..6731bb70 100644 --- a/plugins/loc_cele/NEEDED_CHILDREN_MODULES +++ b/plugins/loc_cele/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -AO_Basis Electrons Ezfio_files MO_Basis Nuclei Utils +MO_Basis \ No newline at end of file diff --git a/plugins/loc_cele/README.rst b/plugins/loc_cele/README.rst index 431dae8a..b9a97efe 100644 --- a/plugins/loc_cele/README.rst +++ b/plugins/loc_cele/README.rst @@ -19,10 +19,5 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zx<7Xb&F~J0c&GIOMkpUwGkZ5IePX zpoKEj2|X}9c6Jykf^YKQUu_3_T4tzj% z6DpDJtRA2gdDm33JKjOLv-VWDa2V>t!(+q=L%RxQ?#wO8z|hF`@=Y_CDgc+zw){0K z&flmiP*V-(3A0eYov$pJ{U!C1>UVI;ceewXLv?B@Aq*ctqQVMzJ^xICc76OLkXN;3 z&mOA^&jA7UpL*!&O}^1{9#24MmzzgnhWL+r_bKe08>bmnmGiNBvyFXbn7w+W+Jb`b l1Dj{Wn;`D~|Ng74<&2umR)*8u-YEFb__32rV@&4z{y%Ku3N`=$ diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index e081f0ed..966dd14b 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -401,6 +401,10 @@ Documentation H matrix on the basis of the slater determinants defined by psi_det +`h_matrix_cas `_ + Undocumented + + `h_u_0 `_ Computes v_0 = H|u_0> .br @@ -458,7 +462,7 @@ Documentation determinants. idx_cas gives the indice of the CAS determinant in psi_det. -`idx_non_cas `_ +`idx_non_cas `_ Set of determinants which are not part of the CAS, defined from the application of the CAS bitmask on the determinants. idx_non_cas gives the indice of the determinant in psi_det. @@ -529,7 +533,7 @@ Documentation Max number of determinants in the wave function when you select for a given property -`n_det_non_cas `_ +`n_det_non_cas `_ Set of determinants which are not part of the CAS, defined from the application of the CAS bitmask on the determinants. idx_non_cas gives the indice of the determinant in psi_det. @@ -623,12 +627,20 @@ Documentation determinants. idx_cas gives the indice of the CAS determinant in psi_det. -`psi_cas_coef_sorted_bit `_ +`psi_cas_coef_sorted_bit `_ CAS determinants sorted to accelerate the search of a random determinant in the wave function. -`psi_cas_sorted_bit `_ +`psi_cas_energy `_ + Undocumented + + +`psi_cas_energy_diagonalized `_ + Undocumented + + +`psi_cas_sorted_bit `_ CAS determinants sorted to accelerate the search of a random determinant in the wave function. @@ -638,6 +650,10 @@ Documentation is empty +`psi_coef_cas_diagonalized `_ + Undocumented + + `psi_coef_sorted `_ Wave function sorted by determinants contribution to the norm (state-averaged) @@ -706,24 +722,24 @@ Documentation the research of connected determinants. -`psi_non_cas `_ +`psi_non_cas `_ Set of determinants which are not part of the CAS, defined from the application of the CAS bitmask on the determinants. idx_non_cas gives the indice of the determinant in psi_det. -`psi_non_cas_coef `_ +`psi_non_cas_coef `_ Set of determinants which are not part of the CAS, defined from the application of the CAS bitmask on the determinants. idx_non_cas gives the indice of the determinant in psi_det. -`psi_non_cas_coef_sorted_bit `_ +`psi_non_cas_coef_sorted_bit `_ CAS determinants sorted to accelerate the search of a random determinant in the wave function. -`psi_non_cas_sorted_bit `_ +`psi_non_cas_sorted_bit `_ CAS determinants sorted to accelerate the search of a random determinant in the wave function. diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index 2b3fd735..b0570428 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -78,35 +78,43 @@ Documentation Output file for Integrals_Monoelec -`output_mo_basis `_ +`output_loc_cele `_ + Output file for loc_cele + + +`output_mo_basis `_ Output file for MO_Basis -`output_moguess `_ +`output_moguess `_ Output file for MOGuess -`output_nuclei `_ +`output_molden `_ + Output file for Molden + + +`output_nuclei `_ Output file for Nuclei -`output_perturbation `_ +`output_perturbation `_ Output file for Perturbation -`output_properties `_ +`output_properties `_ Output file for Properties -`output_pseudo `_ +`output_pseudo `_ Output file for Pseudo -`output_selectors_full `_ +`output_selectors_full `_ Output file for Selectors_full -`output_utils `_ +`output_utils `_ Output file for Utils From adc82bb35ef054fe5de35c99347ad09e052bff38 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Fri, 3 Jul 2015 12:40:48 +0200 Subject: [PATCH 17/26] Maj the doc for loc_cele --- plugins/loc_cele/README.rst | 9 ++++----- plugins/loc_cele/loc_cele.irp.f | 25 ++++++------------------- 2 files changed, 10 insertions(+), 24 deletions(-) diff --git a/plugins/loc_cele/README.rst b/plugins/loc_cele/README.rst index b9a97efe..2db141ee 100644 --- a/plugins/loc_cele/README.rst +++ b/plugins/loc_cele/README.rst @@ -1,7 +1,3 @@ -=============== -loc_cele Module -=============== - Documentation ============= @@ -9,7 +5,10 @@ Documentation .. by the `update_README.py` script. `loc_rasorb `_ - Undocumented + This program performs a localization of the active orbitals + of a CASSCF wavefunction, reading the orbitals from a RASORB + file of molcas. + id1=max number of MO in a given symmetry. Needed Modules ============== diff --git a/plugins/loc_cele/loc_cele.irp.f b/plugins/loc_cele/loc_cele.irp.f index 5b9112ca..7cb1797d 100644 --- a/plugins/loc_cele/loc_cele.irp.f +++ b/plugins/loc_cele/loc_cele.irp.f @@ -2,25 +2,12 @@ implicit none -! - -! This program performs a localization of the active orbitals - -! of a CASSCF wavefunction, reading the orbitals from a RASORB - -! file of molcas. - -! - -! id1=max number of MO in a given symmetry. - -! - - - - - - + BEGIN_DOC + ! This program performs a localization of the active orbitals + ! of a CASSCF wavefunction, reading the orbitals from a RASORB + ! file of molcas. + ! id1=max number of MO in a given symmetry. + END_DOC integer id1 From 85c6ed2d12469d7fff6054897b37467725dfaf40 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Fri, 3 Jul 2015 13:37:10 +0200 Subject: [PATCH 18/26] Fix doc never remake --- plugins/loc_cele/loc_cele.irp.f | 2 +- scripts/compilation/qp_create_ninja.py | 9 ++++++--- 2 files changed, 7 insertions(+), 4 deletions(-) diff --git a/plugins/loc_cele/loc_cele.irp.f b/plugins/loc_cele/loc_cele.irp.f index 7cb1797d..30624c1d 100644 --- a/plugins/loc_cele/loc_cele.irp.f +++ b/plugins/loc_cele/loc_cele.irp.f @@ -6,7 +6,7 @@ ! This program performs a localization of the active orbitals ! of a CASSCF wavefunction, reading the orbitals from a RASORB ! file of molcas. - ! id1=max number of MO in a given symmetry. + ! id1=max is the number of MO in a given symmetry. END_DOC integer id1 diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index ad421858..67652890 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -520,11 +520,14 @@ def ninja_readme_build(path_module, d_irp, dict_root_path): root_module = dict_root_path[module] tags = join(root_module.abs, "tags") + str_depend = " ".join(d_irp[path_module]["l_depend"]) + tree = join(root_module.abs, "tree_dependency.png") - l_string = ["build {0}: build_readme {1} {2}".format(path_readme, - tags, - tree), + l_string = ["build {0}: build_readme {1} {2} {3}".format(path_readme, + tags, + str_depend, + tree), " module_root = {0}".format(root_module.abs), " module_abs = {0}".format(path_module.abs), " module_rel = {0}".format(path_module.rel), ""] From cc744730db1c1eba5668f78953bf8573a593f662 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 3 Jul 2015 14:42:55 +0200 Subject: [PATCH 19/26] Cleaned MRCC --- config/ifort.cfg | 4 +- plugins/CAS_SD/README.rst | 16 ++-- plugins/Full_CI/.gitignore | 8 +- plugins/MRCC/README.rst | 40 ++++---- plugins/MRCC/mrcc_utils.irp.f | 162 ++++++++++++++++---------------- plugins/Perturbation/README.rst | 36 +++---- src/Ezfio_files/README.rst | 32 ++++--- 7 files changed, 150 insertions(+), 148 deletions(-) diff --git a/config/ifort.cfg b/config/ifort.cfg index c38d6724..c1d7e968 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags # -ftz : Flushes denormal results to zero # [OPT] -FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz -g +FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz -g # Profiling flags ################# # [PROFILE] FC : -p -g -FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz +FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz # Debugging flags ################# diff --git a/plugins/CAS_SD/README.rst b/plugins/CAS_SD/README.rst index f0fbbd17..fa513674 100644 --- a/plugins/CAS_SD/README.rst +++ b/plugins/CAS_SD/README.rst @@ -17,7 +17,7 @@ Documentation Undocumented -`h_apply_cas_sd `_ +`h_apply_cas_sd `_ 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. @@ -28,41 +28,41 @@ Documentation Assume N_int is already provided. -`h_apply_cas_sd_monoexc `_ +`h_apply_cas_sd_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_pt2 `_ +`h_apply_cas_sd_pt2 `_ 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_cas_sd_pt2_diexc `_ +`h_apply_cas_sd_pt2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_pt2_monoexc `_ +`h_apply_cas_sd_pt2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected `_ +`h_apply_cas_sd_selected `_ 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_cas_sd_selected_diexc `_ +`h_apply_cas_sd_selected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_monoexc `_ +`h_apply_cas_sd_selected_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/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore index 57302ebb..6829d8a4 100644 --- a/plugins/Full_CI/.gitignore +++ b/plugins/Full_CI/.gitignore @@ -1,4 +1,4 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py +# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py IRPF90_temp IRPF90_man irpf90_entities @@ -26,7 +26,7 @@ MOGuess Nuclei Hartree_Fock Properties -target_pt2 -full_ci var_pt2_ratio -full_ci_no_skip \ No newline at end of file +target_pt2 +full_ci_no_skip +full_ci \ No newline at end of file diff --git a/plugins/MRCC/README.rst b/plugins/MRCC/README.rst index 52d7a316..db220340 100644 --- a/plugins/MRCC/README.rst +++ b/plugins/MRCC/README.rst @@ -20,19 +20,19 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ci_eigenvectors_dressed `_ +`ci_eigenvectors_dressed `_ Eigenvectors/values of the CI matrix -`ci_eigenvectors_s2_dressed `_ +`ci_eigenvectors_s2_dressed `_ Eigenvectors/values of the CI matrix -`ci_electronic_energy_dressed `_ +`ci_electronic_energy_dressed `_ Eigenvectors/values of the CI matrix -`ci_energy_dressed `_ +`ci_energy_dressed `_ N_states lowest eigenvalues of the dressed CI matrix @@ -76,45 +76,45 @@ Documentation Initial guess vectors are not necessarily orthonormal -`delta_ij `_ +`delta_ij `_ Dressing matrix in N_det basis -`delta_ij_non_cas `_ +`delta_ij_non_cas `_ Dressing matrix in SD basis -`diagonalize_ci_dressed `_ +`diagonalize_ci_dressed `_ Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix -`dressing_type `_ +`dressing_type `_ [ Simple | MRCC ] -`find_triples_and_quadruples `_ +`find_triples_and_quadruples `_ Undocumented -`h_apply_mrcc `_ +`h_apply_mrcc `_ 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_mrcc_diexc `_ +`h_apply_mrcc_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_mrcc_monoexc `_ +`h_apply_mrcc_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_mrcc_simple `_ +`h_apply_mrcc_simple `_ 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. @@ -125,13 +125,13 @@ Documentation Assume N_int is already provided. -`h_apply_mrcc_simple_monoexc `_ +`h_apply_mrcc_simple_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_matrix_dressed `_ +`h_matrix_dressed `_ Dressed H with Delta_ij @@ -143,12 +143,12 @@ Documentation H_jj : array of -`lambda_mrcc `_ - cm/ +`lambda_mrcc `_ + cm/ or perturbative 1/Delta_E(m) -`lambda_pert `_ - cm/ +`lambda_pert `_ + cm/ or perturbative 1/Delta_E(m) `mrcc `_ @@ -159,7 +159,7 @@ Documentation Undocumented -`mrcc_dress_simple `_ +`mrcc_dress_simple `_ Undocumented diff --git a/plugins/MRCC/mrcc_utils.irp.f b/plugins/MRCC/mrcc_utils.irp.f index b175d655..d31b5238 100644 --- a/plugins/MRCC/mrcc_utils.irp.f +++ b/plugins/MRCC/mrcc_utils.irp.f @@ -8,20 +8,18 @@ double precision :: ihpsi(N_states), hii do i=1,N_det_non_cas - call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas, & - size(psi_cas_coef,1), n_states, ihpsi) - call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hii) - do k=1,N_states - - lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii) - lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k) + call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas,& + size(psi_cas_coef,1), n_states, ihpsi) + call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hii) + do k=1,N_states + + lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii) + lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k) if (dabs(ihpsi(k)).le.1.d-3) then lambda_mrcc(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii) - icount_manu = icount_manu+1 - cycle endif - enddo - enddo + enddo +enddo END_PROVIDER @@ -57,21 +55,21 @@ BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ] call H_apply_mrcc(delta_ij,N_det) else if (dressing_type == "Simple") then do m=1,N_states - do j=1,N_det_non_cas - do i=1,N_det_non_cas - delta_ij(idx_non_cas(i),idx_non_cas(j),m) = delta_ij_non_cas(i,j,m) + do j=1,N_det_non_cas + do i=1,N_det_non_cas + delta_ij(idx_non_cas(i),idx_non_cas(j),m) = delta_ij_non_cas(i,j,m) + enddo enddo - enddo enddo endif do i = 1, N_det - do j = 1, N_det - do m = 1, N_states - if(isnan(delta_ij(j,i,m)))then - delta_ij(j,i,m) = 0.d0 - endif + do j = 1, N_det + do m = 1, N_states + if(isnan(delta_ij(j,i,m)))then + delta_ij(j,i,m) = 0.d0 + endif + enddo enddo - enddo enddo END_PROVIDER @@ -94,68 +92,68 @@ END_PROVIDER BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ] &BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ] &BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ] - implicit none - BEGIN_DOC - ! Eigenvectors/values of the CI matrix - END_DOC - integer :: i,j - - do j=1,N_states_diag - do i=1,N_det - CI_eigenvectors_dressed(i,j) = psi_coef(i,j) - enddo - enddo - - if (diag_algorithm == "Davidson") then - - integer :: istate - istate = 1 - call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, & - size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate) - - else if (diag_algorithm == "Lapack") then - - double precision, allocatable :: eigenvectors(:,:), eigenvalues(:) - allocate (eigenvectors(size(H_matrix_dressed,1),N_det)) - allocate (eigenvalues(N_det)) - call lapack_diag(eigenvalues,eigenvectors, & - H_matrix_dressed,size(H_matrix_dressed,1),N_det) - CI_electronic_energy_dressed(:) = 0.d0 - do i=1,N_det + implicit none + BEGIN_DOC + ! Eigenvectors/values of the CI matrix + END_DOC + integer :: i,j + + do j=1,N_states_diag + do i=1,N_det + CI_eigenvectors_dressed(i,j) = psi_coef(i,j) + enddo + enddo + + if (diag_algorithm == "Davidson") then + + integer :: istate + istate = 1 + call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,& + size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate) + + else if (diag_algorithm == "Lapack") then + + double precision, allocatable :: eigenvectors(:,:), eigenvalues(:) + allocate (eigenvectors(size(H_matrix_dressed,1),N_det)) + allocate (eigenvalues(N_det)) + call lapack_diag(eigenvalues,eigenvectors, & + H_matrix_dressed,size(H_matrix_dressed,1),N_det) + CI_electronic_energy_dressed(:) = 0.d0 + do i=1,N_det CI_eigenvectors_dressed(i,1) = eigenvectors(i,1) - enddo - integer :: i_state - double precision :: s2 - i_state = 0 - if (s2_eig) then - do j=1,N_det - call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2) - if(dabs(s2-expected_s2).le.0.3d0)then - i_state += 1 - do i=1,N_det - CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j) - enddo - CI_electronic_energy_dressed(i_state) = eigenvalues(j) - CI_eigenvectors_s2_dressed(i_state) = s2 - endif - if (i_state.ge.N_states_diag) then - exit - endif - enddo - else - do j=1,N_states_diag - call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2) - i_state += 1 - do i=1,N_det - CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j) - enddo - CI_electronic_energy_dressed(i_state) = eigenvalues(j) - CI_eigenvectors_s2_dressed(i_state) = s2 - enddo - endif - deallocate(eigenvectors,eigenvalues) - endif - + enddo + integer :: i_state + double precision :: s2 + i_state = 0 + if (s2_eig) then + do j=1,N_det + call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2) + if(dabs(s2-expected_s2).le.0.3d0)then + i_state += 1 + do i=1,N_det + CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j) + enddo + CI_electronic_energy_dressed(i_state) = eigenvalues(j) + CI_eigenvectors_s2_dressed(i_state) = s2 + endif + if (i_state.ge.N_states_diag) then + exit + endif + enddo + else + do j=1,N_states_diag + call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2) + i_state += 1 + do i=1,N_det + CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j) + enddo + CI_electronic_energy_dressed(i_state) = eigenvalues(j) + CI_eigenvectors_s2_dressed(i_state) = s2 + enddo + endif + deallocate(eigenvectors,eigenvalues) + endif + END_PROVIDER BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ] diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst index 9162e94b..7be62489 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -85,92 +85,92 @@ Documentation Undocumented -`perturb_buffer_by_mono_delta_rho_one_point `_ +`perturb_buffer_by_mono_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_dipole_moment_z `_ +`perturb_buffer_by_mono_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet `_ +`perturb_buffer_by_mono_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ +`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_h_core `_ +`perturb_buffer_by_mono_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_moller_plesset `_ +`perturb_buffer_by_mono_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_delta_rho_one_point `_ +`perturb_buffer_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_dipole_moment_z `_ +`perturb_buffer_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet `_ +`perturb_buffer_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_2x2 `_ +`perturb_buffer_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2 `_ +`perturb_buffer_epstein_nesbet_sc2 `_ Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2_no_projected `_ +`perturb_buffer_epstein_nesbet_sc2_no_projected `_ Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2_projected `_ +`perturb_buffer_epstein_nesbet_sc2_projected `_ Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_h_core `_ +`perturb_buffer_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_moller_plesset `_ +`perturb_buffer_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index b0570428..e23bf778 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -38,8 +38,8 @@ Documentation Output file for Bitmask -`output_casino `_ - Output file for Casino +`output_cas_sd `_ + Output file for CAS_SD `output_cpu_time_0 `_ @@ -62,26 +62,26 @@ Documentation Output file for Full_CI -`output_generators_full `_ +`output_generators_cas `_ + Output file for Generators_CAS + + +`output_generators_full `_ Output file for Generators_full -`output_hartree_fock `_ +`output_hartree_fock `_ Output file for Hartree_Fock -`output_integrals_bielec `_ +`output_integrals_bielec `_ Output file for Integrals_Bielec -`output_integrals_monoelec `_ +`output_integrals_monoelec `_ Output file for Integrals_Monoelec -`output_loc_cele `_ - Output file for loc_cele - - `output_mo_basis `_ Output file for MO_Basis @@ -90,8 +90,8 @@ Documentation Output file for MOGuess -`output_molden `_ - Output file for Molden +`output_mrcc `_ + Output file for MRCC `output_nuclei `_ @@ -110,11 +110,15 @@ Documentation Output file for Pseudo -`output_selectors_full `_ +`output_qmcchem `_ + Output file for QmcChem + + +`output_selectors_full `_ Output file for Selectors_full -`output_utils `_ +`output_utils `_ Output file for Utils From 72dbdff2c63aaf6ceaf87e3b0b39c14ea887280e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 3 Jul 2015 14:55:09 +0200 Subject: [PATCH 20/26] Add truncate_wf in Determinants --- ocaml/.gitignore | 8 ++++---- plugins/CAS_SD/.gitignore | 4 ++-- plugins/Full_CI/.gitignore | 4 ++-- plugins/MRCC/README.rst | 18 +++++++++--------- 4 files changed, 17 insertions(+), 17 deletions(-) diff --git a/ocaml/.gitignore b/ocaml/.gitignore index 20613b5f..cbd77939 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -38,12 +38,12 @@ qp_print qp_run qp_set_ddci qp_set_mo_class -Input_pseudo.ml -Input_integrals_bielec.ml -Input_hartree_fock.ml -Input_perturbation.ml Input_determinants.ml +Input_hartree_fock.ml +Input_integrals_bielec.ml +Input_perturbation.ml Input_properties.ml +Input_pseudo.ml qp_edit.ml qp_edit qp_edit.native diff --git a/plugins/CAS_SD/.gitignore b/plugins/CAS_SD/.gitignore index 81eda54a..83395aa2 100644 --- a/plugins/CAS_SD/.gitignore +++ b/plugins/CAS_SD/.gitignore @@ -26,5 +26,5 @@ MOGuess Nuclei Hartree_Fock Properties -cas_sd_selected -cas_sd \ No newline at end of file +cas_sd +cas_sd_selected \ No newline at end of file diff --git a/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore index 6829d8a4..e03b6c51 100644 --- a/plugins/Full_CI/.gitignore +++ b/plugins/Full_CI/.gitignore @@ -26,7 +26,7 @@ MOGuess Nuclei Hartree_Fock Properties -var_pt2_ratio target_pt2 full_ci_no_skip -full_ci \ No newline at end of file +full_ci +var_pt2_ratio \ No newline at end of file diff --git a/plugins/MRCC/README.rst b/plugins/MRCC/README.rst index db220340..2ba913ee 100644 --- a/plugins/MRCC/README.rst +++ b/plugins/MRCC/README.rst @@ -20,19 +20,19 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ci_eigenvectors_dressed `_ +`ci_eigenvectors_dressed `_ Eigenvectors/values of the CI matrix -`ci_eigenvectors_s2_dressed `_ +`ci_eigenvectors_s2_dressed `_ Eigenvectors/values of the CI matrix -`ci_electronic_energy_dressed `_ +`ci_electronic_energy_dressed `_ Eigenvectors/values of the CI matrix -`ci_energy_dressed `_ +`ci_energy_dressed `_ N_states lowest eigenvalues of the dressed CI matrix @@ -76,20 +76,20 @@ Documentation Initial guess vectors are not necessarily orthonormal -`delta_ij `_ +`delta_ij `_ Dressing matrix in N_det basis -`delta_ij_non_cas `_ +`delta_ij_non_cas `_ Dressing matrix in SD basis -`diagonalize_ci_dressed `_ +`diagonalize_ci_dressed `_ Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix -`dressing_type `_ +`dressing_type `_ [ Simple | MRCC ] @@ -131,7 +131,7 @@ Documentation Assume N_int is already provided. -`h_matrix_dressed `_ +`h_matrix_dressed `_ Dressed H with Delta_ij From 0aff5aa46853f855e0808072e23adcb110c4cfa9 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 3 Jul 2015 15:42:12 +0200 Subject: [PATCH 21/26] Pseudo-Corrected NaN in pseudo-potentials --- config/ifort.cfg | 2 +- configure | 4 +++- plugins/Full_CI/.gitignore | 6 +++--- plugins/Hartree_Fock/.gitignore | 2 +- src/Determinants/.gitignore | 9 +++++---- src/Integrals_Monoelec/.gitignore | 6 +++--- src/Integrals_Monoelec/pseudopot.f90 | 15 +++++++++++---- src/MOGuess/.gitignore | 2 +- 8 files changed, 28 insertions(+), 18 deletions(-) diff --git a/config/ifort.cfg b/config/ifort.cfg index c1d7e968..b2252a65 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32 # 0 : Deactivate # [OPTION] -MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below CACHE : 1 ; Enable cache_compile.py OPENMP : 1 ; Append OpenMP flags diff --git a/configure b/configure index 5047052c..41919e85 100755 --- a/configure +++ b/configure @@ -17,9 +17,11 @@ Options: who contains a binary, than you can compile then individualy if you want -Example: +Examples: ./configure config/gfortran.cfg --production + ./configure config/ifort.cfg --development + """ diff --git a/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore index e03b6c51..45373680 100644 --- a/plugins/Full_CI/.gitignore +++ b/plugins/Full_CI/.gitignore @@ -26,7 +26,7 @@ MOGuess Nuclei Hartree_Fock Properties -target_pt2 full_ci_no_skip -full_ci -var_pt2_ratio \ No newline at end of file +target_pt2 +var_pt2_ratio +full_ci \ No newline at end of file diff --git a/plugins/Hartree_Fock/.gitignore b/plugins/Hartree_Fock/.gitignore index dbafb30b..0b8491e2 100644 --- a/plugins/Hartree_Fock/.gitignore +++ b/plugins/Hartree_Fock/.gitignore @@ -1,4 +1,4 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py +# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py IRPF90_temp IRPF90_man irpf90_entities diff --git a/src/Determinants/.gitignore b/src/Determinants/.gitignore index d845043c..4cd3f07a 100644 --- a/src/Determinants/.gitignore +++ b/src/Determinants/.gitignore @@ -1,4 +1,4 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py +# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py IRPF90_temp IRPF90_man irpf90_entities @@ -19,10 +19,11 @@ AO_Basis Electrons Nuclei Integrals_Bielec -guess_triplet guess_singlet +guess_triplet truncate_wf save_natorb -program_initial_determinants +guess_doublet det_svd -guess_doublet \ No newline at end of file +save_for_casino +program_initial_determinants \ No newline at end of file diff --git a/src/Integrals_Monoelec/.gitignore b/src/Integrals_Monoelec/.gitignore index c30e4619..f4b75c78 100644 --- a/src/Integrals_Monoelec/.gitignore +++ b/src/Integrals_Monoelec/.gitignore @@ -1,4 +1,4 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py +# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py IRPF90_temp IRPF90_man irpf90_entities @@ -16,5 +16,5 @@ Pseudo AO_Basis Electrons Nuclei -check_orthonormality -save_ortho_mos \ No newline at end of file +save_ortho_mos +check_orthonormality \ No newline at end of file diff --git a/src/Integrals_Monoelec/pseudopot.f90 b/src/Integrals_Monoelec/pseudopot.f90 index b605a45e..66a13419 100644 --- a/src/Integrals_Monoelec/pseudopot.f90 +++ b/src/Integrals_Monoelec/pseudopot.f90 @@ -728,23 +728,30 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k)) enddo Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3)) - !bigI frequantly is null + !bigI frequently is null return endif freal=dexp(-g_a*ac**2-g_b*bc**2) - d2=0.d0 + d2 = 0.d0 do i=1,3 - d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i)) - d2=d2+d(i)**2 + d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i)) + d2=d2+d(i)*d(i) enddo d2=dsqrt(d2) dreal=2.d0*d2 + theta_DC0=dacos(d(3)/d2) phi_DC0=datan2(d(2)/d2,d(1)/d2) + if (isnan(theta_DC0).or.isnan(phi_DC0)) then + print *, 'NaN in /src/Integrals_Monoelec/pseudopot.f90 at line 449.' + print *, 'Try to break symmetry in your molecule (1.-16 is OK).' + stop 1 + endif + allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max)) allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max)) diff --git a/src/MOGuess/.gitignore b/src/MOGuess/.gitignore index 105b5526..8e9b6f95 100644 --- a/src/MOGuess/.gitignore +++ b/src/MOGuess/.gitignore @@ -1,4 +1,4 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py +# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py IRPF90_temp IRPF90_man irpf90_entities From 58ada7058fa473a71e36c969fbdace8d121a8553 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 4 Jul 2015 00:11:06 +0200 Subject: [PATCH 22/26] Sort gitignore to avoid stupid conflicts --- config/ifort.cfg | 2 +- plugins/CAS_SD/.gitignore | 47 ++++++++++++------------ plugins/CAS_SD/README.rst | 24 ++++++------- plugins/Full_CI/.gitignore | 50 +++++++++++++------------- plugins/Hartree_Fock/.gitignore | 38 ++++++++++---------- plugins/MRCC/.gitignore | 46 ++++++++++++------------ plugins/MRCC/README.rst | 49 ++++++++----------------- plugins/MRCC/mrcc_utils.irp.f | 24 ------------- plugins/QmcChem/.gitignore | 36 +++++++++---------- scripts/compilation/qp_create_ninja.py | 21 +++++------ scripts/module/create_gitignore.sh | 17 +++++---- scripts/module/module_handler.py | 8 +++-- src/Determinants/.gitignore | 43 +++++++++++----------- src/Determinants/README.rst | 12 ++----- src/Ezfio_files/README.rst | 12 ------- src/Integrals_Monoelec/.gitignore | 30 ++++++++-------- src/MOGuess/.gitignore | 32 ++++++++--------- src/Nuclei/README.rst | 6 ++-- src/Pseudo/README.rst | 6 ++-- src/Utils/README.rst | 6 ++-- 20 files changed, 224 insertions(+), 285 deletions(-) diff --git a/config/ifort.cfg b/config/ifort.cfg index b2252a65..c1d7e968 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32 # 0 : Deactivate # [OPTION] -MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below CACHE : 1 ; Enable cache_compile.py OPENMP : 1 ; Append OpenMP flags diff --git a/plugins/CAS_SD/.gitignore b/plugins/CAS_SD/.gitignore index 46b0a7a2..b8827b3b 100644 --- a/plugins/CAS_SD/.gitignore +++ b/plugins/CAS_SD/.gitignore @@ -1,31 +1,30 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp +# Automatically created by $QP_ROOT/scripts/module/module_handler.py +.ninja_deps +.ninja_log +AO_Basis +Bitmask +Determinants +Electrons +Ezfio_files +Generators_CAS +Hartree_Fock IRPF90_man -irpf90_entities -tags -irpf90.make +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis Makefile Makefile.depend -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Perturbation -Determinants -Utils -Integrals_Monoelec -MO_Basis -Selectors_full -Integrals_Bielec -Pseudo -Bitmask -Generators_CAS -AO_Basis -Electrons -MOGuess Nuclei -Hartree_Fock +Perturbation Properties -cas_sd_selected_no_skip +Pseudo +Selectors_full +Utils cas_sd cas_sd_selected +ezfio_interface.irp.f +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/CAS_SD/README.rst b/plugins/CAS_SD/README.rst index 2fbb57fd..82bc3032 100644 --- a/plugins/CAS_SD/README.rst +++ b/plugins/CAS_SD/README.rst @@ -13,11 +13,11 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`full_ci `_ +`full_ci `_ Undocumented -`h_apply_cas_sd `_ +`h_apply_cas_sd `_ 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. @@ -28,58 +28,58 @@ Documentation Assume N_int is already provided. -`h_apply_cas_sd_monoexc `_ +`h_apply_cas_sd_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_pt2 `_ +`h_apply_cas_sd_pt2 `_ 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_cas_sd_pt2_diexc `_ +`h_apply_cas_sd_pt2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_pt2_monoexc `_ +`h_apply_cas_sd_pt2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected `_ +`h_apply_cas_sd_selected `_ 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_cas_sd_selected_diexc `_ +`h_apply_cas_sd_selected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_monoexc `_ +`h_apply_cas_sd_selected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_no_skip `_ +`h_apply_cas_sd_selected_no_skip `_ 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_cas_sd_selected_no_skip_diexc `_ +`h_apply_cas_sd_selected_no_skip_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_no_skip_monoexc `_ +`h_apply_cas_sd_selected_no_skip_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/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore index 94b1ae94..a806bcbc 100644 --- a/plugins/Full_CI/.gitignore +++ b/plugins/Full_CI/.gitignore @@ -1,32 +1,32 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp +# Automatically created by $QP_ROOT/scripts/module/module_handler.py +.ninja_deps +.ninja_log +AO_Basis +Bitmask +Determinants +Electrons +Ezfio_files +Generators_full +Hartree_Fock IRPF90_man -irpf90_entities -tags -irpf90.make +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis Makefile Makefile.depend -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Perturbation -Determinants -Utils -Integrals_Monoelec -MO_Basis -Selectors_full -Integrals_Bielec -Pseudo -Generators_full -Bitmask -AO_Basis -Electrons -MOGuess Nuclei -Hartree_Fock +Perturbation Properties -var_pt2_ratio -target_pt2 +Pseudo +Selectors_full +Utils +ezfio_interface.irp.f full_ci full_ci_no_skip +irpf90.make +irpf90_entities +tags +target_pt2 +var_pt2_ratio \ No newline at end of file diff --git a/plugins/Hartree_Fock/.gitignore b/plugins/Hartree_Fock/.gitignore index 1e963d93..c44ada99 100644 --- a/plugins/Hartree_Fock/.gitignore +++ b/plugins/Hartree_Fock/.gitignore @@ -1,24 +1,24 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp +# Automatically created by $QP_ROOT/scripts/module/module_handler.py +.ninja_deps +.ninja_log +AO_Basis +Bitmask +Electrons +Ezfio_files +Huckel_guess IRPF90_man -irpf90_entities -tags -irpf90.make +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis Makefile Makefile.depend -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Integrals_Monoelec -MO_Basis -Integrals_Bielec -Pseudo -Bitmask -AO_Basis -Electrons -MOGuess Nuclei -Utils +Pseudo SCF -Huckel_guess +Utils +ezfio_interface.irp.f +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/MRCC/.gitignore b/plugins/MRCC/.gitignore index a7a23a8d..48b27784 100644 --- a/plugins/MRCC/.gitignore +++ b/plugins/MRCC/.gitignore @@ -1,29 +1,29 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp +# Automatically created by $QP_ROOT/scripts/module/module_handler.py +.ninja_deps +.ninja_log +AO_Basis +Bitmask +Determinants +Electrons +Ezfio_files +Generators_full +Hartree_Fock IRPF90_man -irpf90_entities -tags -irpf90.make +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis Makefile Makefile.depend -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Perturbation -Determinants -Utils -Integrals_Monoelec -MO_Basis -Selectors_full -Integrals_Bielec -Pseudo -Generators_full -Bitmask -AO_Basis -Electrons -MOGuess Nuclei -Hartree_Fock +Perturbation Properties +Pseudo +Selectors_full +Utils +ezfio_interface.irp.f +irpf90.make +irpf90_entities mrcc +tags \ No newline at end of file diff --git a/plugins/MRCC/README.rst b/plugins/MRCC/README.rst index 2ba913ee..b1a74ccc 100644 --- a/plugins/MRCC/README.rst +++ b/plugins/MRCC/README.rst @@ -20,23 +20,23 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ci_eigenvectors_dressed `_ +`ci_eigenvectors_dressed `_ Eigenvectors/values of the CI matrix -`ci_eigenvectors_s2_dressed `_ +`ci_eigenvectors_s2_dressed `_ Eigenvectors/values of the CI matrix -`ci_electronic_energy_dressed `_ +`ci_electronic_energy_dressed `_ Eigenvectors/values of the CI matrix -`ci_energy_dressed `_ +`ci_energy_dressed `_ N_states lowest eigenvalues of the dressed CI matrix -`davidson_diag_hjj_mrcc `_ +`davidson_diag_hjj_mrcc `_ Davidson diagonalization with specific diagonal elements of the H matrix .br H_jj : specific diagonal H matrix elements to diagonalize de Davidson @@ -76,66 +76,45 @@ Documentation Initial guess vectors are not necessarily orthonormal -`delta_ij `_ +`delta_ii `_ Dressing matrix in N_det basis -`delta_ij_non_cas `_ - Dressing matrix in SD basis +`delta_ij `_ + Dressing matrix in N_det basis -`diagonalize_ci_dressed `_ +`diagonalize_ci_dressed `_ Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix -`dressing_type `_ - [ Simple | MRCC ] - - `find_triples_and_quadruples `_ Undocumented -`h_apply_mrcc `_ +`h_apply_mrcc `_ 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_mrcc_diexc `_ +`h_apply_mrcc_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_mrcc_monoexc `_ +`h_apply_mrcc_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_mrcc_simple `_ - 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_mrcc_simple_diexc `_ - Generate all double excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_mrcc_simple_monoexc `_ - Generate all single excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_matrix_dressed `_ +`h_matrix_dressed `_ Dressed H with Delta_ij -`h_u_0_mrcc `_ +`h_u_0_mrcc `_ Computes v_0 = H|u_0> .br n : number of determinants diff --git a/plugins/MRCC/mrcc_utils.irp.f b/plugins/MRCC/mrcc_utils.irp.f index 5a47e5a4..6ae0926c 100644 --- a/plugins/MRCC/mrcc_utils.irp.f +++ b/plugins/MRCC/mrcc_utils.irp.f @@ -43,32 +43,8 @@ END_PROVIDER END_DOC integer :: i,j,m delta_ij = 0.d0 -<<<<<<< HEAD - if (dressing_type == "MRCC") then - call H_apply_mrcc(delta_ij,N_det) - else if (dressing_type == "Simple") then - do m=1,N_states - do j=1,N_det_non_cas - do i=1,N_det_non_cas - delta_ij(idx_non_cas(i),idx_non_cas(j),m) = delta_ij_non_cas(i,j,m) - enddo - enddo - enddo - endif - do i = 1, N_det - do j = 1, N_det - do m = 1, N_states - if(isnan(delta_ij(j,i,m)))then - delta_ij(j,i,m) = 0.d0 - endif - enddo - enddo - enddo - -======= delta_ii = 0.d0 call H_apply_mrcc(delta_ij,delta_ii,N_det_cas,N_det_non_cas) ->>>>>>> 12e81de1c7275076c25c223979f80c8facb506a3 END_PROVIDER BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ] diff --git a/plugins/QmcChem/.gitignore b/plugins/QmcChem/.gitignore index 94d13083..f2a19776 100644 --- a/plugins/QmcChem/.gitignore +++ b/plugins/QmcChem/.gitignore @@ -1,23 +1,23 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -.ninja_log +# Automatically created by $QP_ROOT/scripts/module/module_handler.py .ninja_deps -ezfio_interface.irp.f -Ezfio_files +.ninja_log +AO_Basis +Bitmask Determinants +Electrons +Ezfio_files +IRPF90_man +IRPF90_temp +Integrals_Bielec Integrals_Monoelec MO_Basis -Utils -Pseudo -Bitmask -AO_Basis -Electrons +Makefile +Makefile.depend Nuclei -Integrals_Bielec -save_for_qmcchem \ No newline at end of file +Pseudo +Utils +ezfio_interface.irp.f +irpf90.make +irpf90_entities +save_for_qmcchem +tags \ No newline at end of file diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index 67652890..f78e20e8 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -26,6 +26,16 @@ Error: """%f sys.exit(1) +# __ +# /__ | _ |_ _. | _. ._ o _. |_ | _ _ +# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _> +# + +from qp_path import QP_ROOT, QP_SRC, QP_EZFIO + +EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a") +ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja") + header = r"""# # _______ _____ # __ __ \___ _______ _________ /____ ________ ___ @@ -45,17 +55,8 @@ header = r"""# # Generated automatically by {0} # # -""".format(__file__) +""".format(__file__).replace(QP_ROOT,"$QP_ROOT") -# __ -# /__ | _ |_ _. | _. ._ o _. |_ | _ _ -# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _> -# - -from qp_path import QP_ROOT, QP_SRC, QP_EZFIO - -EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a") -ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja") # # |\ | _. ._ _ _ _| _|_ ._ | _ diff --git a/scripts/module/create_gitignore.sh b/scripts/module/create_gitignore.sh index dde75e70..cf86ee39 100755 --- a/scripts/module/create_gitignore.sh +++ b/scripts/module/create_gitignore.sh @@ -21,15 +21,15 @@ function do_gitingore() # Do not modify this file. Add your ignored files to the gitignore # (without the dot at the beginning) file. # -IRPF90_temp -IRPF90_man -irpf90.make -tags -Makefile.depend -irpf90_entities build.ninja -.ninja_log +irpf90_entities +irpf90.make +IRPF90_man +IRPF90_temp +Makefile.depend .ninja_deps +.ninja_log +tags EOF if [[ -f gitignore ]] @@ -59,3 +59,6 @@ else done fi +# Sort the .gitignore to reduce conflict in git merges +sort .gitignore |uniq > .gitignore.new +mv .gitignore.new .gitignore diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index 10151a1f..1477195e 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -24,6 +24,7 @@ import shutil try: from docopt import docopt from qp_path import QP_SRC + from qp_path import QP_ROOT except ImportError: print "source .quantum_package.rc" raise @@ -279,5 +280,8 @@ if __name__ == '__main__': path = os.path.join(module_abs, ".gitignore") with open(path, "w+") as f: - f.write("# Automatically created by {0} \n".format(__file__)) - f.write("\n".join(l_dir + l_file + l_symlink + l_exe)) + f.write("# Automatically created by {0} \n".format(__file__).replace(QP_ROOT,"$QP_ROOT")) + l_text = l_dir + l_file + l_symlink + l_exe + l_text.sort() + f.write("\n".join(l_text)) + diff --git a/src/Determinants/.gitignore b/src/Determinants/.gitignore index 68eedf85..516d3a70 100644 --- a/src/Determinants/.gitignore +++ b/src/Determinants/.gitignore @@ -1,31 +1,28 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -.ninja_log +# Automatically created by $QP_ROOT/scripts/module/module_handler.py .ninja_deps -ezfio_interface.irp.f +.ninja_log +AO_Basis +Bitmask +Electrons Ezfio_files +IRPF90_man +IRPF90_temp +Integrals_Bielec Integrals_Monoelec MO_Basis -Utils -Pseudo -Bitmask -AO_Basis -Electrons +Makefile +Makefile.depend Nuclei -Integrals_Bielec +Pseudo +Utils +det_svd +ezfio_interface.irp.f +guess_doublet guess_singlet guess_triplet -truncate_wf -save_natorb -guess_doublet -det_svd -save_for_casino +irpf90.make +irpf90_entities program_initial_determinants -print_cas_energy -print_s2 +save_natorb +tags +truncate_wf \ No newline at end of file diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 0506f957..966dd14b 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -213,7 +213,7 @@ Documentation Build connection proxy between determinants -`det_num `_ +`det_num `_ det_num @@ -609,14 +609,6 @@ Documentation Undocumented -`print_psi_cas `_ - Undocumented - - -`prog_save_casino `_ - Undocumented - - `psi_average_norm_contrib `_ Contribution of determinants to the state-averaged density @@ -819,7 +811,7 @@ Documentation Undocumented -`s2_eig `_ +`s2_eig `_ Force the wave function to be an eigenfunction of S^2 diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index 6b346395..e23bf778 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -42,18 +42,6 @@ Documentation Output file for CAS_SD -`output_cisd `_ - Output file for CISD - - -`output_cisd_sc2_selected `_ - Output file for CISD_SC2_selected - - -`output_cisd_selected `_ - Output file for CISD_selected - - `output_cpu_time_0 `_ Initial CPU and wall times when printing in the output files diff --git a/src/Integrals_Monoelec/.gitignore b/src/Integrals_Monoelec/.gitignore index e46bc8be..577068de 100644 --- a/src/Integrals_Monoelec/.gitignore +++ b/src/Integrals_Monoelec/.gitignore @@ -1,20 +1,20 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -.ninja_log +# Automatically created by $QP_ROOT/scripts/module/module_handler.py .ninja_deps -ezfio_interface.irp.f -Ezfio_files -MO_Basis -Utils -Pseudo +.ninja_log AO_Basis Electrons +Ezfio_files +IRPF90_man +IRPF90_temp +MO_Basis +Makefile +Makefile.depend Nuclei -save_ortho_mos +Pseudo +Utils check_orthonormality +ezfio_interface.irp.f +irpf90.make +irpf90_entities +save_ortho_mos +tags \ No newline at end of file diff --git a/src/MOGuess/.gitignore b/src/MOGuess/.gitignore index 13a9265d..a912636d 100644 --- a/src/MOGuess/.gitignore +++ b/src/MOGuess/.gitignore @@ -1,20 +1,20 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -.ninja_log +# Automatically created by $QP_ROOT/scripts/module/module_handler.py .ninja_deps -ezfio_interface.irp.f -Ezfio_files -Integrals_Monoelec -MO_Basis -Utils -Pseudo +.ninja_log AO_Basis Electrons -Nuclei +Ezfio_files H_CORE_guess +IRPF90_man +IRPF90_temp +Integrals_Monoelec +MO_Basis +Makefile +Makefile.depend +Nuclei +Pseudo +Utils +ezfio_interface.irp.f +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/src/Nuclei/README.rst b/src/Nuclei/README.rst index 63e6c6ae..9f0b15d9 100644 --- a/src/Nuclei/README.rst +++ b/src/Nuclei/README.rst @@ -27,7 +27,7 @@ Documentation Array of the name of element, sorted by nuclear charge (integer) -`nucl_charge `_ +`nucl_charge `_ Nuclear charges @@ -69,11 +69,11 @@ Documentation nucl_dist_vec : Nucleus-nucleus distances vectors -`nucl_label `_ +`nucl_label `_ Nuclear labels -`nucl_num `_ +`nucl_num `_ Number of nuclei diff --git a/src/Pseudo/README.rst b/src/Pseudo/README.rst index 5aa338ea..84a555da 100644 --- a/src/Pseudo/README.rst +++ b/src/Pseudo/README.rst @@ -26,7 +26,7 @@ Documentation test -`pseudo_dz_kl `_ +`pseudo_dz_kl `_ test @@ -42,7 +42,7 @@ Documentation test -`pseudo_kmax `_ +`pseudo_kmax `_ test @@ -50,7 +50,7 @@ Documentation test -`pseudo_n_k `_ +`pseudo_n_k `_ test diff --git a/src/Utils/README.rst b/src/Utils/README.rst index a5247fe5..104705a4 100644 --- a/src/Utils/README.rst +++ b/src/Utils/README.rst @@ -431,7 +431,7 @@ Documentation .br -`lapack_diag_s2 `_ +`lapack_diag_s2 `_ Diagonalize matrix H .br H is untouched between input and ouptut @@ -453,7 +453,7 @@ Documentation .br -`lapack_partial_diag `_ +`lapack_partial_diag `_ Diagonalize matrix H .br H is untouched between input and ouptut @@ -597,7 +597,7 @@ Documentation to be in integer*8 format -`set_zero_extra_diag `_ +`set_zero_extra_diag `_ Undocumented From 70423eb4f097d29e33d347ada253b1dc610dfb15 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 7 Jul 2015 16:25:17 +0200 Subject: [PATCH 23/26] Corrected bug for CO2 in pseudopotentials --- src/Integrals_Monoelec/pseudopot.f90 | 175 +++++++++++++++------------ 1 file changed, 97 insertions(+), 78 deletions(-) diff --git a/src/Integrals_Monoelec/pseudopot.f90 b/src/Integrals_Monoelec/pseudopot.f90 index 66a13419..bd00dc51 100644 --- a/src/Integrals_Monoelec/pseudopot.f90 +++ b/src/Integrals_Monoelec/pseudopot.f90 @@ -702,7 +702,7 @@ integer n_k(klocmax_max) double precision a(3),g_a,b(3),g_b,c(3),d(3) integer n_a(3),n_b(3),ntotA,ntotB,ntot,m integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p -double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0 +double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0,coef double precision,allocatable :: array_R_loc(:,:,:) double precision,allocatable :: array_coefs(:,:,:,:,:,:) double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg @@ -713,100 +713,119 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg bc=dsqrt((b(1)-c(1))**2+(b(2)-c(2))**2+(b(3)-c(3))**2) arg=g_a*ac**2+g_b*bc**2 if(arg.gt.-dlog(10.d-20))then - Vloc=0.d0 - return + Vloc=0.d0 + return endif - + ntotA=n_a(1)+n_a(2)+n_a(3) ntotB=n_b(1)+n_b(2)+n_b(3) ntot=ntotA+ntotB - + if(ac.eq.0.d0.and.bc.eq.0.d0)then - accu=0.d0 - - do k=1,klocmax - accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k)) - enddo - Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3)) - !bigI frequently is null - return + accu=0.d0 + + do k=1,klocmax + accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k)) + enddo + Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3)) + !bigI frequently is null + return endif - + freal=dexp(-g_a*ac**2-g_b*bc**2) d2 = 0.d0 do i=1,3 - d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i)) - d2=d2+d(i)*d(i) + d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i)) + d2=d2+d(i)*d(i) enddo d2=dsqrt(d2) dreal=2.d0*d2 - - - theta_DC0=dacos(d(3)/d2) - phi_DC0=datan2(d(2)/d2,d(1)/d2) - - if (isnan(theta_DC0).or.isnan(phi_DC0)) then - print *, 'NaN in /src/Integrals_Monoelec/pseudopot.f90 at line 449.' - print *, 'Try to break symmetry in your molecule (1.-16 is OK).' - stop 1 - endif - -allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max)) -allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max)) - + + + allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max)) + allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max)) + do ktot=-2,ntotA+ntotB+klocmax - do l=0,ntot - do k=1,klocmax - array_R_loc(ktot,k,l)=freal*int_prod_bessel_loc(ktot+2,g_a+g_b+dz_k(k),l,dreal) - enddo - enddo - enddo - - do k1=0,n_a(1) - do k2=0,n_a(2) - do k3=0,n_a(3) - do k1p=0,n_b(1) - do k2p=0,n_b(2) - do k3p=0,n_b(3) - array_coefs(k1,k2,k3,k1p,k2p,k3p)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3) & - *(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3) & - *binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p) & - *(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p) - enddo - enddo - enddo - enddo - enddo - enddo - - accu=0.d0 - do k=1,klocmax - do k1=0,n_a(1) - do k2=0,n_a(2) - do k3=0,n_a(3) - do k1p=0,n_b(1) - do k2p=0,n_b(2) - do k3p=0,n_b(3) - - do l=0,ntot - do m=-l,l - prod=ylm(l,m,theta_DC0,phi_DC0)*array_coefs(k1,k2,k3,k1p,k2p,k3p) & - *bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p) - ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k) - accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l) + do l=0,ntot + do k=1,klocmax + array_R_loc(ktot,k,l)=freal*int_prod_bessel_loc(ktot+2,g_a+g_b+dz_k(k),l,dreal) + enddo enddo - enddo - - enddo - enddo - enddo - enddo - enddo - enddo enddo + + do k1=0,n_a(1) + do k2=0,n_a(2) + do k3=0,n_a(3) + do k1p=0,n_b(1) + do k2p=0,n_b(2) + do k3p=0,n_b(3) + array_coefs(k1,k2,k3,k1p,k2p,k3p)=binom_func(n_a(1),k1)*binom_func(n_a(2),k2)*binom_func(n_a(3),k3)& + *(c(1)-a(1))**(n_a(1)-k1)*(c(2)-a(2))**(n_a(2)-k2)*(c(3)-a(3))**(n_a(3)-k3)& + *binom_func(n_b(1),k1p)*binom_func(n_b(2),k2p)*binom_func(n_b(3),k3p)& + *(c(1)-b(1))**(n_b(1)-k1p)*(c(2)-b(2))**(n_b(2)-k2p)*(c(3)-b(3))**(n_b(3)-k3p) + enddo + enddo + enddo + enddo + enddo + enddo + + + accu=0.d0 + if(d2 == 0.d0)then + l=0 + m=0 + coef=1.d0/dsqrt(4.d0*dacos(-1.d0)) + do k=1,klocmax + do k1=0,n_a(1) + do k2=0,n_a(2) + do k3=0,n_a(3) + do k1p=0,n_b(1) + do k2p=0,n_b(2) + do k3p=0,n_b(3) + prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p) & + *bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p) + ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k) + accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l) + enddo + enddo + enddo + enddo + enddo + enddo + enddo + + else + theta_DC0=dacos(d(3)/d2) + phi_DC0=datan2(d(2)/d2,d(1)/d2) + + do k=1,klocmax + do k1=0,n_a(1) + do k2=0,n_a(2) + do k3=0,n_a(3) + do k1p=0,n_b(1) + do k2p=0,n_b(2) + do k3p=0,n_b(3) + do l=0,ntot + do m=-l,l + coef=ylm(l,m,theta_DC0,phi_DC0) + prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p) & + *bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p) + ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k) + accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l) + enddo + enddo + enddo + enddo + enddo + enddo + enddo + enddo + enddo + endif Vloc=f*accu - + deallocate (array_R_loc) deallocate (array_coefs) end From 05124ab5d4943c5e12b9a5b6e16612f38b54e6aa Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 13 Jul 2015 18:00:38 +0200 Subject: [PATCH 24/26] Cleaned MRCC in MRCC_Utils --- plugins/CAS_SD/tree_dependency.png | Bin 113419 -> 101918 bytes plugins/Full_CI/tree_dependency.png | Bin 113523 -> 100400 bytes plugins/Generators_CAS/tree_dependency.png | Bin 70854 -> 62412 bytes plugins/Generators_full/tree_dependency.png | Bin 83922 -> 74306 bytes plugins/Hartree_Fock/tree_dependency.png | Bin 67486 -> 58187 bytes plugins/MRCC/H_apply.irp.f | 28 --- plugins/MRCC/NEEDED_CHILDREN_MODULES | 1 - plugins/MRCC/mrcc.irp.f | 70 -------- plugins/MRCC/tree_dependency.png | Bin 113668 -> 0 bytes plugins/{MRCC => MRCC_CASSD}/.gitignore | 0 plugins/MRCC_CASSD/EZFIO.cfg | 4 + plugins/MRCC_CASSD/NEEDED_CHILDREN_MODULES | 1 + plugins/{MRCC => MRCC_CASSD}/README.rst | 2 + plugins/MRCC_CASSD/mrcc.irp.f | 20 +++ plugins/MRCC_Utils/.gitignore | 31 ++++ plugins/{MRCC => MRCC_Utils}/EZFIO.cfg | 0 plugins/MRCC_Utils/H_apply.irp.f | 28 +++ plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES | 1 + plugins/MRCC_Utils/README.rst | 161 ++++++++++++++++++ plugins/{MRCC => MRCC_Utils}/davidson.irp.f | 16 +- plugins/{MRCC => MRCC_Utils}/mrcc_dress.irp.f | 70 ++++---- plugins/MRCC_Utils/mrcc_general.irp.f | 29 ++++ plugins/{MRCC => MRCC_Utils}/mrcc_utils.irp.f | 32 ++-- plugins/MRCC_Utils/tree_dependency.png | Bin 0 -> 114408 bytes plugins/Perturbation/tree_dependency.png | Bin 87723 -> 78201 bytes plugins/Properties/tree_dependency.png | Bin 69611 -> 61273 bytes plugins/Psiref_CAS/.gitignore | 29 ++++ plugins/Psiref_CAS/NEEDED_CHILDREN_MODULES | 1 + plugins/Psiref_CAS/README.rst | 24 +++ plugins/Psiref_CAS/psi_ref.irp.f | 28 +++ plugins/Psiref_CAS/tree_dependency.png | Bin 0 -> 7623 bytes plugins/Psiref_Utils/.gitignore | 29 ++++ plugins/Psiref_Utils/NEEDED_CHILDREN_MODULES | 0 plugins/Psiref_Utils/README.rst | 15 ++ plugins/Psiref_Utils/psi_ref.irp.f | 36 ++++ plugins/Psiref_Utils/psi_ref_utils.irp.f | 123 +++++++++++++ plugins/Psiref_Utils/tree_dependency.png | Bin 0 -> 3512 bytes plugins/Psiref_threshold/.gitignore | 29 ++++ .../Psiref_threshold/NEEDED_CHILDREN_MODULES | 1 + plugins/Psiref_threshold/README.rst | 24 +++ plugins/Psiref_threshold/psi_ref.irp.f | 38 +++++ plugins/Psiref_threshold/tree_dependency.png | Bin 0 -> 8479 bytes plugins/QmcChem/tree_dependency.png | Bin 74970 -> 61383 bytes plugins/Selectors_full/tree_dependency.png | Bin 83733 -> 74062 bytes src/AO_Basis/tree_dependency.png | Bin 16813 -> 14430 bytes src/Bitmask/tree_dependency.png | Bin 32549 -> 28610 bytes src/Determinants/README.rst | 78 +++++---- src/Determinants/connected_to_ref.irp.f | 2 + src/Determinants/determinants.irp.f | 18 ++ src/Determinants/spindeterminants.irp.f | 1 + src/Determinants/tree_dependency.png | Bin 64463 -> 56529 bytes src/Electrons/tree_dependency.png | Bin 8572 -> 7165 bytes src/Ezfio_files/README.rst | 30 +++- src/Ezfio_files/tree_dependency.png | Bin 3994 -> 3382 bytes src/Integrals_Bielec/tree_dependency.png | Bin 46918 -> 41139 bytes src/Integrals_Monoelec/tree_dependency.png | Bin 41687 -> 36832 bytes src/MOGuess/tree_dependency.png | Bin 46814 -> 41524 bytes src/MO_Basis/tree_dependency.png | Bin 27877 -> 24519 bytes src/Nuclei/tree_dependency.png | Bin 12054 -> 10237 bytes src/Pseudo/tree_dependency.png | Bin 16366 -> 14044 bytes src/Utils/tree_dependency.png | Bin 2802 -> 2395 bytes 61 files changed, 804 insertions(+), 196 deletions(-) delete mode 100644 plugins/MRCC/H_apply.irp.f delete mode 100644 plugins/MRCC/NEEDED_CHILDREN_MODULES delete mode 100644 plugins/MRCC/mrcc.irp.f delete mode 100644 plugins/MRCC/tree_dependency.png rename plugins/{MRCC => MRCC_CASSD}/.gitignore (100%) create mode 100644 plugins/MRCC_CASSD/EZFIO.cfg create mode 100644 plugins/MRCC_CASSD/NEEDED_CHILDREN_MODULES rename plugins/{MRCC => MRCC_CASSD}/README.rst (98%) create mode 100644 plugins/MRCC_CASSD/mrcc.irp.f create mode 100644 plugins/MRCC_Utils/.gitignore rename plugins/{MRCC => MRCC_Utils}/EZFIO.cfg (100%) create mode 100644 plugins/MRCC_Utils/H_apply.irp.f create mode 100644 plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES create mode 100644 plugins/MRCC_Utils/README.rst rename plugins/{MRCC => MRCC_Utils}/davidson.irp.f (97%) rename plugins/{MRCC => MRCC_Utils}/mrcc_dress.irp.f (75%) create mode 100644 plugins/MRCC_Utils/mrcc_general.irp.f rename plugins/{MRCC => MRCC_Utils}/mrcc_utils.irp.f (84%) create mode 100644 plugins/MRCC_Utils/tree_dependency.png create mode 100644 plugins/Psiref_CAS/.gitignore create mode 100644 plugins/Psiref_CAS/NEEDED_CHILDREN_MODULES create mode 100644 plugins/Psiref_CAS/README.rst create mode 100644 plugins/Psiref_CAS/psi_ref.irp.f create mode 100644 plugins/Psiref_CAS/tree_dependency.png create mode 100644 plugins/Psiref_Utils/.gitignore create mode 100644 plugins/Psiref_Utils/NEEDED_CHILDREN_MODULES create mode 100644 plugins/Psiref_Utils/README.rst create mode 100644 plugins/Psiref_Utils/psi_ref.irp.f create mode 100644 plugins/Psiref_Utils/psi_ref_utils.irp.f create mode 100644 plugins/Psiref_Utils/tree_dependency.png create mode 100644 plugins/Psiref_threshold/.gitignore create mode 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zN+8U*=qnpcHty0oCS2siB$?-sFxP5vC5*Y#@Uhvx25aY$Rn(4T`okSNZe!du#zS0i zeN7>YfmsQ(L*gasTB=Oon7Jl_Ic&0 zQ%mM3^44bCi3^n%Xd-t}y3gEmE|+n`IyW?VwRtKf7C!Y>0g@jG5Z9ks>{S!FN}&w- zC{Xon7+5mY^N4za9lkgtWd)2OW6xr?+*569&cw6aJEj#erH|UgZZC|QA6#)QIg*e8 zaU10=P1EV#GxSo`+ly(ZJnx0#%r{}`?tS}C4NB)H3?}D>5C`7BJ!fP5O@+jO38@of uA4a?FpWUuhK>i$1*rWX!P*v7_=d5Qgcpp!j_nX15=&0u+Kbi1C*8c&4vE~f` diff --git a/plugins/MRCC/.gitignore b/plugins/MRCC_CASSD/.gitignore similarity index 100% rename from plugins/MRCC/.gitignore rename to plugins/MRCC_CASSD/.gitignore diff --git a/plugins/MRCC_CASSD/EZFIO.cfg b/plugins/MRCC_CASSD/EZFIO.cfg new file mode 100644 index 00000000..21cc5b98 --- /dev/null +++ b/plugins/MRCC_CASSD/EZFIO.cfg @@ -0,0 +1,4 @@ +[energy] +type: double precision +doc: Calculated energy +interface: ezfio diff --git a/plugins/MRCC_CASSD/NEEDED_CHILDREN_MODULES b/plugins/MRCC_CASSD/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..a8404d62 --- /dev/null +++ b/plugins/MRCC_CASSD/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils diff --git a/plugins/MRCC/README.rst b/plugins/MRCC_CASSD/README.rst similarity index 98% rename from plugins/MRCC/README.rst rename to plugins/MRCC_CASSD/README.rst index b1a74ccc..6755acae 100644 --- a/plugins/MRCC/README.rst +++ b/plugins/MRCC_CASSD/README.rst @@ -2,6 +2,8 @@ MRCC Module =========== +MRCC as a coupled cluster on a CAS+SD wave function. + Needed Modules ============== diff --git a/plugins/MRCC_CASSD/mrcc.irp.f b/plugins/MRCC_CASSD/mrcc.irp.f new file mode 100644 index 00000000..02035d68 --- /dev/null +++ b/plugins/MRCC_CASSD/mrcc.irp.f @@ -0,0 +1,20 @@ +program mrcc + implicit none + call print_cas_coefs + call run_mrcc +end + +subroutine print_cas_coefs + implicit none + + integer :: i,j + print *, 'CAS' + print *, '===' + do i=1,N_det_cas + print *, psi_cas_coef(i,:) + call debug_det(psi_cas(1,1,i),N_int) + enddo + + call write_double(6,ci_energy(1),"Initial CI energy") +end + diff --git a/plugins/MRCC_Utils/.gitignore b/plugins/MRCC_Utils/.gitignore new file mode 100644 index 00000000..e6279f11 --- /dev/null +++ b/plugins/MRCC_Utils/.gitignore @@ -0,0 +1,31 @@ +# Automatically created by $QP_ROOT/scripts/module/module_handler.py +.ninja_deps +.ninja_log +AO_Basis +Bitmask +Determinants +Electrons +Ezfio_files +Generators_full +Hartree_Fock +IRPF90_man +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis +Makefile +Makefile.depend +Nuclei +Perturbation +Properties +Pseudo +Psiref_CAS +Psiref_Utils +Selectors_full +Utils +ezfio_interface.irp.f +irpf90.make +irpf90_entities +mrcc_general +tags \ No newline at end of file diff --git a/plugins/MRCC/EZFIO.cfg b/plugins/MRCC_Utils/EZFIO.cfg similarity index 100% rename from plugins/MRCC/EZFIO.cfg rename to plugins/MRCC_Utils/EZFIO.cfg diff --git a/plugins/MRCC_Utils/H_apply.irp.f b/plugins/MRCC_Utils/H_apply.irp.f new file mode 100644 index 00000000..455c37da --- /dev/null +++ b/plugins/MRCC_Utils/H_apply.irp.f @@ -0,0 +1,28 @@ +use bitmasks +BEGIN_SHELL [ /usr/bin/env python ] +from generate_h_apply import * + +s = H_apply("mrcc") +s.data["parameters"] = ", delta_ij_, delta_ii_,Ndet_ref, Ndet_non_ref" +s.data["declarations"] += """ + integer, intent(in) :: Ndet_ref,Ndet_non_ref + double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*) + double precision, intent(in) :: delta_ii_(Ndet_ref,*) +""" +s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_ref,Ndet_non_ref,i_generator,key_idx,keys_out,N_int,iproc)" +s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref" +s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref" +s.data["decls_main"] += """ + integer, intent(in) :: Ndet_ref,Ndet_non_ref + double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*) + double precision, intent(in) :: delta_ii_(Ndet_ref,*) +""" +s.data["finalization"] = "" +s.data["copy_buffer"] = "" +s.data["generate_psi_guess"] = "" +s.data["size_max"] = "3072" +print s + + +END_SHELL + diff --git a/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES b/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..5b16423e --- /dev/null +++ b/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Perturbation Selectors_full Generators_full Psiref_Utils diff --git a/plugins/MRCC_Utils/README.rst b/plugins/MRCC_Utils/README.rst new file mode 100644 index 00000000..8117d83b --- /dev/null +++ b/plugins/MRCC_Utils/README.rst @@ -0,0 +1,161 @@ +=========== +MRCC Module +=========== + +Needed Modules +============== + +.. Do not edit this section. It was auto-generated from the +.. by the `update_README.py` script. + +.. image:: tree_dependency.png + +* `Perturbation `_ +* `Selectors_full `_ +* `Generators_full `_ +* `Psiref_CAS `_ +* `Psiref_Utils `_ + +Documentation +============= + +.. Do not edit this section. It was auto-generated from the +.. by the `update_README.py` script. + +`ci_eigenvectors_dressed `_ + Eigenvectors/values of the CI matrix + + +`ci_eigenvectors_s2_dressed `_ + Eigenvectors/values of the CI matrix + + +`ci_electronic_energy_dressed `_ + Eigenvectors/values of the CI matrix + + +`ci_energy_dressed `_ + N_states lowest eigenvalues of the dressed CI matrix + + +`davidson_diag_hjj_mrcc `_ + Davidson diagonalization with specific diagonal elements of the H matrix + .br + H_jj : specific diagonal H matrix elements to diagonalize de Davidson + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + iunit : Unit for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_diag_mrcc `_ + Davidson diagonalization. + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + iunit : Unit number for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`delta_ii `_ + Dressing matrix in N_det basis + + +`delta_ij `_ + Dressing matrix in N_det basis + + +`diagonalize_ci_dressed `_ + Replace the coefficients of the CI states by the coefficients of the + eigenstates of the CI matrix + + +`find_triples_and_quadruples `_ + Undocumented + + +`h_apply_mrcc `_ + 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_mrcc_diexc `_ + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +`h_apply_mrcc_monoexc `_ + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +`h_matrix_dressed `_ + Dressed H with Delta_ij + + +`h_u_0_mrcc `_ + Computes v_0 = H|u_0> + .br + n : number of determinants + .br + H_jj : array of + + +`lambda_mrcc `_ + cm/ or perturbative 1/Delta_E(m) + + +`lambda_pert `_ + cm/ or perturbative 1/Delta_E(m) + + +`mrcc `_ + Undocumented + + +`mrcc_dress `_ + Undocumented + + +`mrcc_dress_simple `_ + Undocumented + + +`psi_ref_lock `_ + Locks on ref determinants to fill delta_ij + + +`run `_ + Undocumented + + +`run_mrcc `_ + Undocumented + + +`run_mrcc_test `_ + Undocumented + diff --git a/plugins/MRCC/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f similarity index 97% rename from plugins/MRCC/davidson.irp.f rename to plugins/MRCC_Utils/davidson.irp.f index 588e1831..d9e697a1 100644 --- a/plugins/MRCC/davidson.irp.f +++ b/plugins/MRCC_Utils/davidson.irp.f @@ -35,7 +35,7 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i allocate(H_jj(sze)) !$OMP PARALLEL DEFAULT(NONE) & - !$OMP SHARED(sze,H_jj,N_det_cas,dets_in,Nint,istate,delta_ii,idx_cas) & + !$OMP SHARED(sze,H_jj,N_det_ref,dets_in,Nint,istate,delta_ii,idx_ref) & !$OMP PRIVATE(i) !$OMP DO SCHEDULE(guided) do i=1,sze @@ -43,8 +43,8 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i enddo !$OMP END DO !$OMP DO SCHEDULE(guided) - do i=1,N_det_cas - H_jj(idx_cas(i)) += delta_ii(i,istate) + do i=1,N_det_ref + H_jj(idx_ref(i)) += delta_ii(i,istate) enddo !$OMP END DO !$OMP END PARALLEL @@ -384,7 +384,7 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate) integer, parameter :: block_size = 157 !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt) & - !$OMP SHARED(n_det_cas,n_det_non_cas,idx_cas,idx_non_cas,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij) + !$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij) !$OMP DO SCHEDULE(static) do i=1,n v_0(i) = H_jj(i) * u_0(i) @@ -409,10 +409,10 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate) !$OMP END DO !$OMP DO SCHEDULE(guided) - do ii=1,n_det_cas - i = idx_cas(ii) - do jj = 1, n_det_non_cas - j = idx_non_cas(jj) + do ii=1,n_det_ref + i = idx_ref(ii) + do jj = 1, n_det_non_ref + j = idx_non_ref(jj) vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j) vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i) enddo diff --git a/plugins/MRCC/mrcc_dress.irp.f b/plugins/MRCC_Utils/mrcc_dress.irp.f similarity index 75% rename from plugins/MRCC/mrcc_dress.irp.f rename to plugins/MRCC_Utils/mrcc_dress.irp.f index 53f94f5b..8c86f7fa 100644 --- a/plugins/MRCC/mrcc_dress.irp.f +++ b/plugins/MRCC_Utils/mrcc_dress.irp.f @@ -1,25 +1,25 @@ use omp_lib -BEGIN_PROVIDER [ integer(omp_lock_kind), psi_cas_lock, (psi_det_size) ] +BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ] implicit none BEGIN_DOC - ! Locks on CAS determinants to fill delta_ij + ! Locks on ref determinants to fill delta_ij END_DOC integer :: i do i=1,psi_det_size - call omp_init_lock( psi_cas_lock(i) ) + call omp_init_lock( psi_ref_lock(i) ) enddo END_PROVIDER -subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n_selected,det_buffer,Nint,iproc) +subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc) use bitmasks implicit none integer, intent(in) :: i_generator,n_selected, Nint, iproc - integer, intent(in) :: Ndet_cas, Ndet_non_cas - double precision, intent(inout) :: delta_ij_(Ndet_cas,Ndet_non_cas,*) - double precision, intent(inout) :: delta_ii_(Ndet_cas,*) + integer, intent(in) :: Ndet_ref, Ndet_non_ref + double precision, intent(inout) :: delta_ij_(Ndet_ref,Ndet_non_ref,*) + double precision, intent(inout) :: delta_ii_(Ndet_ref,*) integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) integer :: i,j,k,l @@ -43,18 +43,18 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq) - allocate (dIa_hla(N_states,Ndet_non_cas)) + allocate (dIa_hla(N_states,Ndet_non_ref)) ! |I> ! |alpha> do i_alpha=1,N_tq - call get_excitation_degree_vector(psi_non_cas,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_cas,idx_alpha) + call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha) ! |I> - do i_I=1,N_det_cas + do i_I=1,N_det_ref ! Find triples and quadruple grand parents - call get_excitation_degree(tq(1,1,i_alpha),psi_cas(1,1,i_I),degree,Nint) + call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint) if (degree > 4) then cycle endif @@ -65,22 +65,22 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n ! |alpha> do k_sd=1,idx_alpha(0) - call get_excitation_degree(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(k_sd)),degree,Nint) + call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint) if (degree > 2) then cycle endif ! ! - call i_h_j(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(k_sd)),Nint,hIk) + call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk) do i_state=1,N_states dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd)) enddo ! |l> = Exc(k -> alpha) |I> - call get_excitation(psi_non_cas(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint) + call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint) call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) do k=1,N_int - tmp_det(k,1) = psi_cas(k,1,i_I) - tmp_det(k,2) = psi_cas(k,2,i_I) + tmp_det(k,1) = psi_ref(k,1,i_I) + tmp_det(k,2) = psi_ref(k,2,i_I) enddo ! Hole (see list_to_bitstring) iint = ishft(h1-1,-bit_kind_shift) + 1 @@ -108,10 +108,10 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n dka(i_state) = 0.d0 enddo do l_sd=k_sd+1,idx_alpha(0) - call get_excitation_degree(tmp_det,psi_non_cas(1,1,idx_alpha(l_sd)),degree,Nint) + call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint) if (degree == 0) then - call get_excitation(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint) - call i_h_j(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(l_sd)),Nint,hIl) + call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint) + call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl) do i_state=1,N_states dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2 enddo @@ -124,28 +124,28 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n enddo do i_state=1,N_states - ci_inv(i_state) = 1.d0/psi_cas_coef(i_I,i_state) + ci_inv(i_state) = 1.d0/psi_ref_coef(i_I,i_state) enddo do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) - call i_h_j(tq(1,1,i_alpha),psi_non_cas(1,1,idx_alpha(l_sd)),Nint,hla) + call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hla) do i_state=1,N_states dIa_hla(i_state,k_sd) = dIa(i_state) * hla enddo enddo - call omp_set_lock( psi_cas_lock(i_I) ) + call omp_set_lock( psi_ref_lock(i_I) ) do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) do i_state=1,N_states delta_ij_(i_I,k_sd,i_state) += dIa_hla(i_state,k_sd) - if(dabs(psi_cas_coef(i_I,i_state)).ge.5.d-5)then - delta_ii_(i_I,i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_cas_coef(k_sd,i_state) + if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then + delta_ii_(i_I,i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef(k_sd,i_state) else delta_ii_(i_I,i_state) = 0.d0 endif enddo enddo - call omp_unset_lock( psi_cas_lock(i_I) ) + call omp_unset_lock( psi_ref_lock(i_I) ) enddo enddo deallocate (dIa_hla) @@ -157,13 +157,13 @@ end -subroutine mrcc_dress_simple(delta_ij_non_cas_,Ndet_non_cas,i_generator,n_selected,det_buffer,Nint,iproc) +subroutine mrcc_dress_simple(delta_ij_non_ref_,Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc) use bitmasks implicit none integer, intent(in) :: i_generator,n_selected, Nint, iproc - integer, intent(in) :: Ndet_non_cas - double precision, intent(inout) :: delta_ij_non_cas_(Ndet_non_cas,Ndet_non_cas,*) + integer, intent(in) :: Ndet_non_ref + double precision, intent(inout) :: delta_ij_non_ref_(Ndet_non_ref,Ndet_non_ref,*) integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) integer :: i,j,k,m @@ -184,18 +184,18 @@ subroutine mrcc_dress_simple(delta_ij_non_cas_,Ndet_non_cas,i_generator,n_select double precision :: f(N_states) do i=1,N_tq - call get_excitation_degree_vector(psi_non_cas,tq(1,1,i),degree,Nint,Ndet_non_cas,idx) + call get_excitation_degree_vector(psi_non_ref,tq(1,1,i),degree,Nint,Ndet_non_ref,idx) call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa) do m=1,N_states f(m) = 1.d0/(ci_electronic_energy(m)-haa) enddo do k=1,idx(0) - call i_h_j(tq(1,1,i),psi_non_cas(1,1,idx(k)),Nint,hka) + call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(k)),Nint,hka) do j=k,idx(0) - call i_h_j(tq(1,1,i),psi_non_cas(1,1,idx(j)),Nint,haj) + call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(j)),Nint,haj) do m=1,N_states - delta_ij_non_cas_(idx(k), idx(j),m) += haj*hka* f(m) - delta_ij_non_cas_(idx(j), idx(k),m) += haj*hka* f(m) + delta_ij_non_ref_(idx(k), idx(j),m) += haj*hka* f(m) + delta_ij_non_ref_(idx(j), idx(k),m) += haj*hka* f(m) enddo enddo enddo @@ -231,9 +231,9 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq endif ! Select determinants that are triple or quadruple excitations - ! from the CAS + ! from the ref good = .True. - call get_excitation_degree_vector(psi_cas,det_buffer(1,1,i),degree,Nint,N_det_cas,idx) + call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx) do k=1,idx(0) if (degree(k) < 3) then good = .False. diff --git a/plugins/MRCC_Utils/mrcc_general.irp.f b/plugins/MRCC_Utils/mrcc_general.irp.f new file mode 100644 index 00000000..53650164 --- /dev/null +++ b/plugins/MRCC_Utils/mrcc_general.irp.f @@ -0,0 +1,29 @@ +subroutine run_mrcc + implicit none + integer :: i,j + + double precision :: E_new, E_old, delta_e + integer :: iteration + E_new = 0.d0 + delta_E = 1.d0 + iteration = 0 + do while (delta_E > 1.d-10) + iteration += 1 + print *, '===========================' + print *, 'MRCC Iteration', iteration + print *, '===========================' + print *, '' + E_old = sum(ci_energy_dressed) + call write_double(6,ci_energy_dressed(1),"MRCC energy") + call diagonalize_ci_dressed + E_new = sum(ci_energy_dressed) + delta_E = dabs(E_new - E_old) + if (iteration > 20) then + exit + endif + enddo + call write_double(6,ci_energy_dressed(1),"Final MRCC energy") + call ezfio_set_mrcc_energy(ci_energy_dressed(1)) + call save_wavefunction + +end diff --git a/plugins/MRCC/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f similarity index 84% rename from plugins/MRCC/mrcc_utils.irp.f rename to plugins/MRCC_Utils/mrcc_utils.irp.f index 6ae0926c..d8ed5250 100644 --- a/plugins/MRCC/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -7,16 +7,16 @@ integer :: i,k double precision :: ihpsi(N_states), hii - do i=1,N_det_non_cas - call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas,& - size(psi_cas_coef,1), n_states, ihpsi) - call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hii) + do i=1,N_det_non_ref + call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,& + size(psi_ref_coef,1), n_states, ihpsi) + call i_h_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii) do k=1,N_states - lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii) + lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) if (dabs(ihpsi(k)).le.1.d-3) then lambda_mrcc(k,i) = lambda_pert(k,i) else - lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k) + lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi(k) endif enddo enddo @@ -26,17 +26,17 @@ END_PROVIDER -!BEGIN_PROVIDER [ double precision, delta_ij_non_cas, (N_det_non_cas, N_det_non_cas,N_states) ] +!BEGIN_PROVIDER [ double precision, delta_ij_non_ref, (N_det_non_ref, N_det_non_ref,N_states) ] !implicit none !BEGIN_DOC !! Dressing matrix in SD basis !END_DOC -!delta_ij_non_cas = 0.d0 -!call H_apply_mrcc_simple(delta_ij_non_cas,N_det_non_cas) +!delta_ij_non_ref = 0.d0 +!call H_apply_mrcc_simple(delta_ij_non_ref,N_det_non_ref) !END_PROVIDER - BEGIN_PROVIDER [ double precision, delta_ij, (N_det_cas,N_det_non_cas,N_states) ] -&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_cas,N_states) ] + BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ] +&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ] implicit none BEGIN_DOC ! Dressing matrix in N_det basis @@ -44,7 +44,7 @@ END_PROVIDER integer :: i,j,m delta_ij = 0.d0 delta_ii = 0.d0 - call H_apply_mrcc(delta_ij,delta_ii,N_det_cas,N_det_non_cas) + call H_apply_mrcc(delta_ij,delta_ii,N_det_ref,N_det_non_ref) END_PROVIDER BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ] @@ -59,11 +59,11 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ] h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j) enddo enddo - do ii = 1, N_det_cas - i =idx_cas(ii) + do ii = 1, N_det_ref + i =idx_ref(ii) h_matrix_dressed(i,i,istate) += delta_ii(ii,istate) - do jj = 1, N_det_non_cas - j =idx_cas(jj) + do jj = 1, N_det_non_ref + j =idx_ref(jj) h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate) h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate) enddo diff --git a/plugins/MRCC_Utils/tree_dependency.png b/plugins/MRCC_Utils/tree_dependency.png new file mode 100644 index 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Do not edit this section. It was auto-generated from the +.. by the `update_README.py` script. + +Needed Modules +============== + +.. Do not edit this section. It was auto-generated from the +.. by the `update_README.py` script. + +.. image:: tree_dependency.png + +* `Psiref_Utils `_ + diff --git a/plugins/Psiref_CAS/psi_ref.irp.f b/plugins/Psiref_CAS/psi_ref.irp.f new file mode 100644 index 00000000..81df60e9 --- /dev/null +++ b/plugins/Psiref_CAS/psi_ref.irp.f @@ -0,0 +1,28 @@ +use bitmasks + + BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ] +&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ] +&BEGIN_PROVIDER [ integer, N_det_ref ] + implicit none + BEGIN_DOC + ! CAS wave function, defined from the application of the CAS bitmask on the + ! determinants. idx_cas gives the indice of the CAS determinant in psi_det. + END_DOC + integer :: i,j,k + N_det_ref = N_det_cas + do i=1,N_det_ref + do k=1,N_int + psi_ref(k,1,i) = psi_cas(k,1,i) + psi_ref(k,2,i) = psi_cas(k,2,i) + enddo + idx_ref(i) = idx_cas(i) + enddo + do k=1,N_states + do i=1,N_det_ref + psi_ref_coef(i,k) = psi_cas_coef(i,k) + enddo + enddo + +END_PROVIDER + diff --git a/plugins/Psiref_CAS/tree_dependency.png b/plugins/Psiref_CAS/tree_dependency.png new file mode 100644 index 0000000000000000000000000000000000000000..1a922bdc9f8cb45c740e92b62e4311278fa59419 GIT binary patch literal 7623 zcmcI}g;!Kv)c4RKB@8LTfJ#X>NJ~p7-AD*Xr!+%%2#5nx0@5Je4FV!1UD8sL(hM-X z$LCw?Tkk*c?pfSfi*@JRd-gf|7yCrLR8t_tr@@CnAcRVavKrvK4*aF#qJwKGLbVZm zVVl2DkcHg+`+ROIOol)n`YFjuYk6htXZmW9Sugcx|H4&jd>)7y>`L|+O;$>)mPEEx z`vb@1%))^|i$ZC??ZV8*nzPzE4^O+d4!fm`bftxMGgCE&ySI&JBl$2=PByBd@8S%P 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z+d!pcI1z&zuEko>x4OU>bCc2%_1l~uy?_5+N#I1Z&+;@v2^?&wF!4n%|D2yMNjL=O z9;Z 0.05 + ! idx_ref gives the indice of the ref determinant in psi_det. + END_DOC + integer :: i, k, l + logical :: good + N_det_ref = 0 + do i=1,N_det + good = .False. + do l = 1, N_states + psi_ref_coef(i,l) = 0.d0 + good = good.or.(dabs(psi_coef(i,l)) > 0.05d0) + enddo + if (good) then + N_det_ref = N_det_ref+1 + do k=1,N_int + psi_ref(k,1,N_det_ref) = psi_det(k,1,i) + psi_ref(k,2,N_det_ref) = psi_det(k,2,i) + enddo + idx_ref(N_det_ref) = i + do k=1,N_states + psi_ref_coef(N_det_ref,k) = psi_coef(i,k) + enddo + endif + enddo + call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference') + +END_PROVIDER + diff --git a/plugins/Psiref_Utils/psi_ref_utils.irp.f b/plugins/Psiref_Utils/psi_ref_utils.irp.f new file mode 100644 index 00000000..c5e80199 --- /dev/null +++ b/plugins/Psiref_Utils/psi_ref_utils.irp.f @@ -0,0 +1,123 @@ +use bitmasks + + + BEGIN_PROVIDER [ integer(bit_kind), psi_ref_sorted_bit, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_ref_coef_sorted_bit, (psi_det_size,N_states) ] + implicit none + BEGIN_DOC + ! Reference determinants sorted to accelerate the search of a random determinant in the wave + ! function. + END_DOC + call sort_dets_by_det_search_key(N_det_ref, psi_ref, psi_ref_coef, & + psi_ref_sorted_bit, psi_ref_coef_sorted_bit) + +END_PROVIDER + + + + BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_non_ref_coef, (psi_det_size,n_states) ] +&BEGIN_PROVIDER [ integer, idx_non_ref, (psi_det_size) ] +&BEGIN_PROVIDER [ integer, N_det_non_ref ] + implicit none + BEGIN_DOC + ! Set of determinants which are not part of the reference, defined from the application + ! of the reference bitmask on the determinants. + ! idx_non_ref gives the indice of the determinant in psi_det. + END_DOC + integer :: i_non_ref,j,k + integer :: degree + logical :: in_ref + i_non_ref =0 + do k=1,N_det + in_ref = .False. + do j=1,N_det_ref + call get_excitation_degree(psi_ref(1,1,j), psi_det(1,1,k), degree, N_int) + if (degree == 0) then + in_ref = .True. + exit + endif + enddo + if (.not.in_ref) then + double precision :: hij + i_non_ref += 1 + do j=1,N_int + psi_non_ref(j,1,i_non_ref) = psi_det(j,1,k) + psi_non_ref(j,2,i_non_ref) = psi_det(j,2,k) + enddo + do j=1,N_states + psi_non_ref_coef(i_non_ref,j) = psi_coef(k,j) + enddo + idx_non_ref(i_non_ref) = k + endif + enddo + N_det_non_ref = i_non_ref +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_sorted_bit, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_non_ref_coef_sorted_bit, (psi_det_size,N_states) ] + implicit none + BEGIN_DOC + ! Reference determinants sorted to accelerate the search of a random determinant in the wave + ! function. + END_DOC + call sort_dets_by_det_search_key(N_det_ref, psi_non_ref, psi_non_ref_coef, & + psi_non_ref_sorted_bit, psi_non_ref_coef_sorted_bit) + +END_PROVIDER + + +BEGIN_PROVIDER [double precision, H_matrix_ref, (N_det_ref,N_det_ref)] + implicit none + integer :: i,j + double precision :: hij + do i = 1, N_det_ref + do j = 1, N_det_ref + call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij) + H_matrix_ref(i,j) = hij + enddo + enddo +END_PROVIDER + + BEGIN_PROVIDER [double precision, psi_coef_ref_diagonalized, (N_det_ref,N_states)] +&BEGIN_PROVIDER [double precision, psi_ref_energy_diagonalized, (N_states)] + implicit none + integer :: i,j + double precision, allocatable :: eigenvectors(:,:), eigenvalues(:) + allocate (eigenvectors(size(H_matrix_ref,1),N_det_ref)) + allocate (eigenvalues(N_det_ref)) + call lapack_diag(eigenvalues,eigenvectors, & + H_matrix_ref,size(H_matrix_ref,1),N_det_ref) + do i = 1, N_states + psi_ref_energy_diagonalized(i) = eigenvalues(i) + do j = 1, N_det_ref + psi_coef_ref_diagonalized(j,i) = eigenvectors(j,i) + enddo + enddo + + + END_PROVIDER + + BEGIN_PROVIDER [double precision, psi_ref_energy, (N_states)] + implicit none + integer :: i,j,k + double precision :: hij,norm,u_dot_v + psi_ref_energy = 0.d0 + + + do k = 1, N_states + norm = 0.d0 + do i = 1, N_det_ref + norm += psi_ref_coef(i,k) * psi_ref_coef(i,k) + do j = 1, N_det_ref + psi_ref_energy(k) += psi_ref_coef(i,k) * psi_ref_coef(j,k) * H_matrix_ref(i,j) + enddo + enddo + psi_ref_energy(k) = psi_ref_energy(k) /norm + enddo + +END_PROVIDER + + + + diff --git a/plugins/Psiref_Utils/tree_dependency.png b/plugins/Psiref_Utils/tree_dependency.png new file mode 100644 index 0000000000000000000000000000000000000000..20482ad271ec0b92fa509b7d9012bb5389eb7a94 GIT binary patch literal 3512 zcmW-k2UHVF7so?D4IuRk5P}d&UPL4yNH0>PNPvLIqgSaSRca9FML?P{K2!wNPE?;F`JBD#xbqO=5p z21I?DxP2i;5fa5276asirAyRbNkg8OgoH-d_g!3EqRvhmsZKBffk3)k{s112 zN8x+i$%pO1yr~KKC=@EOYp(xfVfRqG)Kr)=vxj3%$=K$o!x6YM;?-bND+Ggm_LNg8 z^!4=gbai$0^jz7TZVeLxObH4Ce(jia^PP{Q-hG{Ggo>j&$r97m;evwdj{LNDajgU1 z3aS};-~ULjd}xE!ArnJlVFG8}f(i%-AP@)vf!2t_pYQ*usYxlyw-WT~%}D^T%A%qo z4La>6$*gkA`5KH<8_8`T4n-l6k9Epuw6ND!lHAGf?*bh!OM)C6J@Qq(WNbYtG4YK} ztzJ2`<03mdI~yAtJG)J-MZBqwj?TRLQ#>9Kz9K?2;ss25%^fh4G`tmTEiEne_4UWp zkB*NSgw@p4uKdvu;ql|grUv`cu*7?E@NNeG-6dln6lRs%B1v6yHTJC*qFMjC$`XyT zi;9GJcz7f#we~M0I;*Rzr=_IE+uPd}^3k%gvS_ri1ObEOJ_%gSXkqB|l$&Y8 zk*lk#8yXr~TU*KGI~Bts@$uTu?(R$F88=!2zJGl3_w_tyzm zEh7&X`3M*uF0QP?!ovLg{NmzbJpN{>>B-CsjZ7*w;d$>K5Noc~ z50KLF@o`HB9I2|R*IVJ3^Z>l&1Pj^t+R!)~sftFki9q@Jt*xxAZr_%Xmv5l;@-1={ zVnY}HT#`>>Vq&BzwE3NG#ASSsomAsL|NK*1>m$P> z^%-IL(g7_lUSd{xiM^t!sj0H^o{T8uBwerkaHTv0$<3@SE-$~o(1T|cz%DIwv`$CT zPY&4x6oliUEWr1b@ZqktW;K)6%}VplnRZn*H9I6Xfj}@eGU~6Ush!-mwr+MGfO9AB z{U8r=Gk%Qwu)VzrtjtPsbgnDuQHR`K4`Ol-9Zf# z6n^&MR{O-yu6MVDoFk)o-CK1&yg6z&<{i`K%D?8J%xDWcrp7Q+!Do zIHK+5tFS1VmGdj5(9KH(4EpNT{N`T!>{Y%rSLs*qEQiUveW)|yeGWhT2!+ozED1uQD<|EWX@0ns|kJf6ozU$i=3R0 zm*;6^6BmzvF%)w^dr$xN_!Mo&F3B68pk>B=NeQI){Z!O9iZydXH>10^y}+?8RN2W1 z_UrxsOn@BdRM(wssDb8X&FR~J&@k^&(AYNuebac;p{VcBZLALGx7ewj;|)76O<5^D zUkOE_vdc7p2{P?EA_YZ)R{#5JStln^+L7{vb8UT{H5Lv+)S2*K)P%4Lf@^teEUv-6 z&FhZ0O^}*weMGrVwi$Dc&X7e)J0|lJWdC*E+=1=&mzjif5UqQa%i$5vHVlv23Kk4= z7>&Zik0_6h?VhPfN6-(KBW`FYnStC-C~0X4o!U(y84?!0ofSBn0a6 zXU3KQMtOy@dRcSx z_*^4%`?OzM2Nv-IA=dAU)5()r)9KePI>R2QNh|iL1_pM`3CDl_oM|XZf&GvCPDN0% zq>p~H`U_BCa*!V6ppX#JcsLv$`+XFLXrkd_x_0cQTzu9?8MI5xkM4YYZXC^dNp>bcN9B*G$-`B=<6BhnwP!~Hsar~F^Ymag6dRO7C@P{)1rDCmVvFWbU3%U9t)Kt1 zr&BmwPk-)v27~hH(Z1W&Vl`%nmbYYq62qfMP6}}!z)`2?93P!iR;Kj&e;>J`3CTvs z4Och^L4iRdS01N;bFcCPvD$t8 z!Mkhlw19vB)zHl#!-H4$AwR}NI3Y_XgD(-ef!%WQ)IRC1UV>&hLk_Ee!n>XCPGp?a zCh2V+TwDU21@V+C8P<|WP@IYW72@dD@9M?U+bb;3vl3J?EF#a-+xyNdc+g$0bEf@O zgz{%k%2C(D9LBh5->9S2iUjSsTHD4c3*5LA3V#KS_5tz`^%X?x#p?-g>GnPDII5?w zZ&CB;ZoqXF6$yL~Q1$HX?V}gD;<*d4IXOA{6~p(vywu!tgYD#rMzlM6BogT@D8tY2 z@kE_DuRpuZPjgGlz-GHj^RL6h*KLLT9(}y_18;Jp)U5JB^U2ZvI)iD`9?g&D5)lz` zMn5%|2%dcFe53co zgI_Q;3z8k_u^6Tw`TzTdKFIosB&9ac~eK8l@*E1GVyA=#;N0 zL_WNo{%@9;StV5Djn|hdjvF+mpr9b~<_i zqB9ze-l7~!(Xk2{-B;0Q`;)$OdNKzi2*8!)!Qu}8xmcT8zzFVV&*kFqwJQnQ)a6}1 zM-8gCm1Oqw=g)z9UsYA5adv|LaMx$LrJa0*4r|G5pzwMW;hvY2XqKAN6mxAs--lQC0a!R{ z`6B?RWQmgao_g|cjlFb~&bkHWl3t%pv8euAf-o>JfB{~BIe^4M8JBbV0{`eQ?qo6c zrYL5!2*W~bQn$3Z1Yu)i!=jqdrjErIaR#UuPU0smU zzpE|W+}suy762G}hwCJAzV9x~%k%Q{vz!6o(-{U}s|A1!1dN+3(OkmVz`y{5Im(Dv zelxiNPtzlr1&4%$1PA|aLqkolSkZVUFtsIkeRMW1PU9;~M;qZd>8)_ExA$!azhgW+ zJDc$`B{emW$pnkR*fc*N-9mD+B+Sjti4fW}uU#Bo-xm`T`|V%9YXO}e83ASnG7-K9 z39K(tHlv%hcIor63kqOBWqOO4QilsKyHw6qC<_4C=fE+*4uUYzBAD%@_|CYWMvvUN zbI138w^o8w3b7Smymn059kz1yw8fzl@qe3z`P? threshold. + +Documentation +============= + +.. Do not edit this section. It was auto-generated from the +.. by the `update_README.py` script. + +Needed Modules +============== + +.. Do not edit this section. It was auto-generated from the +.. by the `update_README.py` script. + +.. image:: tree_dependency.png + +* `Psiref_Utils `_ + diff --git a/plugins/Psiref_threshold/psi_ref.irp.f b/plugins/Psiref_threshold/psi_ref.irp.f new file mode 100644 index 00000000..5e722822 --- /dev/null +++ b/plugins/Psiref_threshold/psi_ref.irp.f @@ -0,0 +1,38 @@ +use bitmasks + + BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ] +&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ] +&BEGIN_PROVIDER [ integer, N_det_ref ] + implicit none + BEGIN_DOC + ! Reference wave function, defined as determinants with coefficients > 0.05 + ! idx_ref gives the indice of the ref determinant in psi_det. + END_DOC + integer :: i, k, l + logical :: good + double precision, parameter :: threshold=0.05d0 + N_det_ref = 0 + t = threshold * abs_psi_coef_max + do i=1,N_det + good = .False. + do l = 1, N_states + psi_ref_coef(i,l) = 0.d0 + good = good.or.(dabs(psi_coef(i,l)) > t) + enddo + if (good) then + N_det_ref = N_det_ref+1 + do k=1,N_int + psi_ref(k,1,N_det_ref) = psi_det(k,1,i) + psi_ref(k,2,N_det_ref) = psi_det(k,2,i) + enddo + idx_ref(N_det_ref) = i + do k=1,N_states + psi_ref_coef(N_det_ref,k) = psi_coef(i,k) + enddo + endif + enddo + call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference') + +END_PROVIDER + diff --git a/plugins/Psiref_threshold/tree_dependency.png b/plugins/Psiref_threshold/tree_dependency.png new file mode 100644 index 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`ac_operator `_ Needed for diag_H_mat_elem @@ -120,11 +128,11 @@ Documentation Initial guess vectors are not necessarily orthonormal -`connected_to_ref `_ +`connected_to_ref `_ Undocumented -`connected_to_ref_by_mono `_ +`connected_to_ref_by_mono `_ Undocumented @@ -133,7 +141,7 @@ Documentation After calling this subroutine, N_det, psi_det and psi_coef need to be touched -`create_wf_of_psi_svd_matrix `_ +`create_wf_of_psi_svd_matrix `_ Matrix of wf coefficients. Outer product of alpha and beta determinants @@ -339,7 +347,7 @@ Documentation Determinants are taken from the psi_det_sorted_ab array -`generate_all_alpha_beta_det_products `_ +`generate_all_alpha_beta_det_products `_ Create a wave function from all possible alpha x beta determinants @@ -359,15 +367,15 @@ Documentation Applies get_excitation_degree to an array of determinants -`get_index_in_psi_det_alpha_unique `_ +`get_index_in_psi_det_alpha_unique `_ Returns the index of the determinant in the ``psi_det_alpha_unique`` array -`get_index_in_psi_det_beta_unique `_ +`get_index_in_psi_det_beta_unique `_ Returns the index of the determinant in the ``psi_det_beta_unique`` array -`get_index_in_psi_det_sorted_bit `_ +`get_index_in_psi_det_sorted_bit `_ Returns the index of the determinant in the ``psi_det_sorted_bit`` array @@ -480,7 +488,7 @@ Documentation .br -`is_in_wavefunction `_ +`is_in_wavefunction `_ True if the determinant ``det`` is in the wave function @@ -508,11 +516,11 @@ Documentation Number of determinants in the wave function -`n_det_alpha_unique `_ +`n_det_alpha_unique `_ Unique alpha determinants -`n_det_beta_unique `_ +`n_det_beta_unique `_ Unique beta determinants @@ -565,7 +573,7 @@ Documentation Energy of the reference bitmask used in Slater rules -`occ_pattern_search_key `_ +`occ_pattern_search_key `_ Return an integer*8 corresponding to a determinant index for searching @@ -654,11 +662,19 @@ Documentation Undocumented +`psi_coef_max `_ + Max and min values of the coefficients + + +`psi_coef_min `_ + Max and min values of the coefficients + + `psi_coef_sorted `_ Wave function sorted by determinants contribution to the norm (state-averaged) -`psi_coef_sorted_ab `_ +`psi_coef_sorted_ab `_ Determinants on which we apply . They are sorted by the 3 highest electrons in the alpha part, then by the 3 highest electrons in the beta part to accelerate @@ -677,19 +693,19 @@ Documentation is empty -`psi_det_alpha `_ +`psi_det_alpha `_ List of alpha determinants of psi_det -`psi_det_alpha_unique `_ +`psi_det_alpha_unique `_ Unique alpha determinants -`psi_det_beta `_ +`psi_det_beta `_ List of beta determinants of psi_det -`psi_det_beta_unique `_ +`psi_det_beta_unique `_ Unique beta determinants @@ -701,7 +717,7 @@ Documentation Wave function sorted by determinants contribution to the norm (state-averaged) -`psi_det_sorted_ab `_ +`psi_det_sorted_ab `_ Determinants on which we apply . They are sorted by the 3 highest electrons in the alpha part, then by the 3 highest electrons in the beta part to accelerate @@ -715,7 +731,7 @@ Documentation function. -`psi_det_sorted_next_ab `_ +`psi_det_sorted_next_ab `_ Determinants on which we apply . They are sorted by the 3 highest electrons in the alpha part, then by the 3 highest electrons in the beta part to accelerate @@ -750,31 +766,31 @@ Documentation psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation -`psi_svd_alpha `_ +`psi_svd_alpha `_ SVD wave function -`psi_svd_beta `_ +`psi_svd_beta `_ SVD wave function -`psi_svd_coefs `_ +`psi_svd_coefs `_ SVD wave function -`psi_svd_matrix `_ +`psi_svd_matrix `_ Matrix of wf coefficients. Outer product of alpha and beta determinants -`psi_svd_matrix_columns `_ +`psi_svd_matrix_columns `_ Matrix of wf coefficients. Outer product of alpha and beta determinants -`psi_svd_matrix_rows `_ +`psi_svd_matrix_rows `_ Matrix of wf coefficients. Outer product of alpha and beta determinants -`psi_svd_matrix_values `_ +`psi_svd_matrix_values `_ Matrix of wf coefficients. Outer product of alpha and beta determinants @@ -782,7 +798,7 @@ Documentation Undocumented -`read_dets `_ +`read_dets `_ Reads the determinants from the EZFIO file @@ -835,15 +851,15 @@ Documentation Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis -`save_wavefunction `_ +`save_wavefunction `_ Save the wave function into the EZFIO file -`save_wavefunction_general `_ +`save_wavefunction_general `_ Save the wave function into the EZFIO file -`save_wavefunction_unsorted `_ +`save_wavefunction_unsorted `_ Save the wave function into the EZFIO file @@ -857,7 +873,7 @@ Documentation for a given couple of hole/particle excitations i. -`sort_dets_by_3_highest_electrons `_ +`sort_dets_by_3_highest_electrons `_ Determinants on which we apply . They are sorted by the 3 highest electrons in the alpha part, then by the 3 highest electrons in the beta part to accelerate @@ -890,6 +906,6 @@ Documentation Thresholds on selectors (fraction of the norm) -`write_spindeterminants `_ +`write_spindeterminants `_ Undocumented diff --git a/src/Determinants/connected_to_ref.irp.f b/src/Determinants/connected_to_ref.irp.f index 2d40b621..3f4b62d2 100644 --- a/src/Determinants/connected_to_ref.irp.f +++ b/src/Determinants/connected_to_ref.irp.f @@ -11,6 +11,7 @@ integer*8 function det_search_key(det,Nint) do i=2,Nint det_search_key = ieor(det_search_key,iand(det(i,1),det(i,2))) enddo + det_search_key = iand(huge(det(1,1)),det_search_key) end @@ -27,6 +28,7 @@ integer*8 function occ_pattern_search_key(det,Nint) do i=2,Nint occ_pattern_search_key = ieor(occ_pattern_search_key,iand(det(i,1),det(i,2))) enddo + occ_pattern_search_key = iand(huge(det(1,1)),occ_pattern_search_key) end diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f index 8cc545f5..6834a745 100644 --- a/src/Determinants/determinants.irp.f +++ b/src/Determinants/determinants.irp.f @@ -446,6 +446,24 @@ subroutine filter_3_highest_electrons( det_in, det_out, Nint ) enddo end + BEGIN_PROVIDER [ double precision, psi_coef_max, (N_states) ] +&BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ] +&BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ] +&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ] + implicit none + BEGIN_DOC + ! Max and min values of the coefficients + END_DOC + integer:: i + do i=1,N_states + psi_coef_min(i) = minval(psi_coef(:,i)) + psi_coef_max(i) = maxval(psi_coef(:,i)) + abs_psi_coef_min(i) = dabs(psi_coef_min(i)) + abs_psi_coef_max(i) = dabs(psi_coef_max(i)) + enddo + +END_PROVIDER + BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_ab, (N_int,2,psi_det_size) ] &BEGIN_PROVIDER [ double precision, psi_coef_sorted_ab, (N_det,N_states) ] &BEGIN_PROVIDER [ integer, psi_det_sorted_next_ab, (2,psi_det_size) ] diff --git a/src/Determinants/spindeterminants.irp.f b/src/Determinants/spindeterminants.irp.f index 5daf4e2c..09a92df6 100644 --- a/src/Determinants/spindeterminants.irp.f +++ b/src/Determinants/spindeterminants.irp.f @@ -19,6 +19,7 @@ integer*8 function spin_det_search_key(det,Nint) do i=2,Nint spin_det_search_key = ieor(spin_det_search_key,det(i)) enddo + spin_det_search_key = iand(huge(det(1)),spin_det_search_key) end diff --git a/src/Determinants/tree_dependency.png 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/usr/bin/env python ] -from generate_h_apply import * - -s = H_apply("mrcc") -s.data["parameters"] = ", delta_ij_, delta_ii_,Ndet_cas, Ndet_non_cas" -s.data["declarations"] += """ - integer, intent(in) :: Ndet_cas,Ndet_non_cas - double precision, intent(in) :: delta_ij_(Ndet_cas,Ndet_non_cas,*) - double precision, intent(in) :: delta_ii_(Ndet_cas,*) -""" -s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_cas,Ndet_non_cas,i_generator,key_idx,keys_out,N_int,iproc)" -s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas" -s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas" -s.data["decls_main"] += """ - integer, intent(in) :: Ndet_cas,Ndet_non_cas - double precision, intent(in) :: delta_ij_(Ndet_cas,Ndet_non_cas,*) - double precision, intent(in) :: delta_ii_(Ndet_cas,*) -""" -s.data["finalization"] = "" -s.data["copy_buffer"] = "" -s.data["generate_psi_guess"] = "" -s.data["size_max"] = "3072" -print s - - -END_SHELL - diff --git a/plugins/MRCC/NEEDED_CHILDREN_MODULES b/plugins/MRCC/NEEDED_CHILDREN_MODULES deleted file mode 100644 index 04ce9e78..00000000 --- a/plugins/MRCC/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Perturbation Selectors_full Generators_full diff --git a/plugins/MRCC/mrcc.irp.f b/plugins/MRCC/mrcc.irp.f deleted file mode 100644 index 8a35dde5..00000000 --- a/plugins/MRCC/mrcc.irp.f +++ /dev/null @@ -1,70 +0,0 @@ -program mrcc - implicit none - read_wf = .True. - TOUCH read_wf - call run - call run_mrcc -! call run_mrcc_test -end - -subroutine run - implicit none - - integer :: i,j - print *, 'CAS' - print *, '===' - do i=1,N_det_cas - print *, psi_cas_coef(i,:) - call debug_det(psi_cas(1,1,i),N_int) - enddo - -! print *, 'SD' -! print *, '==' -! do i=1,N_det_non_cas -! print *, psi_non_cas_coef(i,:) -! call debug_det(psi_non_cas(1,1,i),N_int) -! enddo - call write_double(6,ci_energy(1),"Initial CI energy") -end -subroutine run_mrcc_test - implicit none - integer :: i,j - double precision :: pt2 - pt2 = 0.d0 - do j=1,N_det - do i=1,N_det - pt2 += psi_coef(i,1)*psi_coef(j,1) * delta_ij(i,j,1) - enddo - enddo - print *, ci_energy(1) - print *, ci_energy(1)+pt2 -end -subroutine run_mrcc - implicit none - integer :: i,j - - double precision :: E_new, E_old, delta_e - integer :: iteration - E_new = 0.d0 - delta_E = 1.d0 - iteration = 0 - do while (delta_E > 1.d-10) - iteration += 1 - print *, '===========================' - print *, 'MRCC Iteration', iteration - print *, '===========================' - print *, '' - E_old = sum(ci_energy_dressed) - call write_double(6,ci_energy_dressed(1),"MRCC energy") - call diagonalize_ci_dressed - E_new = sum(ci_energy_dressed) - delta_E = dabs(E_new - E_old) - if (iteration > 20) then - exit - endif - enddo - call write_double(6,ci_energy_dressed(1),"Final MRCC energy") - call ezfio_set_mrcc_energy(ci_energy_dressed(1)) -! call save_wavefunction - -end diff --git a/plugins/MRCC/tree_dependency.png 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