diff --git a/config/ifort.cfg b/config/ifort.cfg index 647ec77e..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 : -xHost -O2 -ip -opt-prefetch -ftz +FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz -g # Profiling flags ################# diff --git a/configure b/configure index e6e58a60..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,"${QP_ROOT}") for i in + [ 'export QP_EZFIO={0}'.format(find_path('ezfio', l_installed)), 'export IRPF90={0}'.format(find_path("irpf90", l_installed)), 'export NINJA={0}'.format(find_path("ninja", l_installed)), @@ -438,10 +439,11 @@ def create_ninja_and_rc(l_installed): 'export PYTHONPATH="${QP_PYTHON}":"${PYTHONPATH}"', 'export PATH="${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:"${LIBRARY_PATH}"', "" + 'export LIBRARY_PATH="${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', "" - ] + ] ] 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/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/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/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/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