mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
QP_ROOT substitution in configure
This commit is contained in:
parent
fb8d11feac
commit
66e7409980
@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
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# -ftz : Flushes denormal results to zero
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# -ftz : Flushes denormal results to zero
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#
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#
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[OPT]
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[OPT]
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FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz -g
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FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz -g
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# Profiling flags
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# Profiling flags
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#################
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#################
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9
configure
vendored
9
configure
vendored
@ -429,8 +429,9 @@ def create_ninja_and_rc(l_installed):
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if os.path.isdir(path):
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if os.path.isdir(path):
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l_python.append(path)
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l_python.append(path)
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l_rc = [
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l_rc = [ 'export QP_ROOT={0}'.format(QP_ROOT) ] + \
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'export QP_ROOT={0}'.format(QP_ROOT),
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[ i.replace(QP_ROOT,"${QP_ROOT}") for i in
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[
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'export QP_EZFIO={0}'.format(find_path('ezfio', l_installed)),
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'export QP_EZFIO={0}'.format(find_path('ezfio', l_installed)),
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'export IRPF90={0}'.format(find_path("irpf90", l_installed)),
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'export IRPF90={0}'.format(find_path("irpf90", l_installed)),
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'export NINJA={0}'.format(find_path("ninja", l_installed)),
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'export NINJA={0}'.format(find_path("ninja", l_installed)),
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@ -439,10 +440,10 @@ def create_ninja_and_rc(l_installed):
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'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
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'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
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'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
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'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
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'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "",
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'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "",
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'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh}"', "",
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'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "",
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'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
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'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
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""
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""
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]
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] ]
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path = join(QP_ROOT, "quantum_package.rc")
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path = join(QP_ROOT, "quantum_package.rc")
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with open(path, "w+") as f:
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with open(path, "w+") as f:
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3
plugins/CAS_SD/.gitignore
vendored
3
plugins/CAS_SD/.gitignore
vendored
@ -1,4 +1,4 @@
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# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
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# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py
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IRPF90_temp
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IRPF90_temp
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IRPF90_man
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IRPF90_man
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irpf90_entities
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irpf90_entities
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@ -6,7 +6,6 @@ tags
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irpf90.make
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irpf90.make
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Makefile
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Makefile
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Makefile.depend
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Makefile.depend
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build.ninja
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.ninja_log
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.ninja_log
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.ninja_deps
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.ninja_deps
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ezfio_interface.irp.f
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ezfio_interface.irp.f
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7
plugins/Full_CI/.gitignore
vendored
7
plugins/Full_CI/.gitignore
vendored
@ -1,4 +1,4 @@
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# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
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# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py
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IRPF90_temp
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IRPF90_temp
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IRPF90_man
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IRPF90_man
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irpf90_entities
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irpf90_entities
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@ -6,7 +6,6 @@ tags
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irpf90.make
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irpf90.make
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Makefile
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Makefile
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Makefile.depend
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Makefile.depend
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build.ninja
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.ninja_log
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.ninja_log
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.ninja_deps
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.ninja_deps
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ezfio_interface.irp.f
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ezfio_interface.irp.f
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@ -28,6 +27,6 @@ Nuclei
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Hartree_Fock
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Hartree_Fock
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Properties
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Properties
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target_pt2
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target_pt2
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full_ci
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var_pt2_ratio
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full_ci_no_skip
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full_ci_no_skip
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var_pt2_ratio
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full_ci
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3
plugins/MRCC/.gitignore
vendored
3
plugins/MRCC/.gitignore
vendored
@ -1,4 +1,4 @@
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# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
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# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py
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IRPF90_temp
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IRPF90_temp
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IRPF90_man
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IRPF90_man
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irpf90_entities
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irpf90_entities
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@ -6,7 +6,6 @@ tags
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irpf90.make
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irpf90.make
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Makefile
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Makefile
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Makefile.depend
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Makefile.depend
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build.ninja
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.ninja_log
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.ninja_log
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.ninja_deps
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.ninja_deps
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ezfio_interface.irp.f
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ezfio_interface.irp.f
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@ -85,92 +85,92 @@ Documentation
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Undocumented
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Undocumented
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`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
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`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
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Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
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`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
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Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
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`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
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`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
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`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
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Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
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`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
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Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
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`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
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Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
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`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
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`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
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Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
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`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
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Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
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`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
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Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
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`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
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`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
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`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
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Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
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`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
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Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
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`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
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Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
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`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
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`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
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Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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35
plugins/QmcChem/.gitignore
vendored
35
plugins/QmcChem/.gitignore
vendored
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#
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# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py
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# Do not modify this file. Add your ignored files to the gitignore
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# (without the dot at the beginning) file.
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#
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IRPF90_temp
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IRPF90_temp
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IRPF90_man
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IRPF90_man
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irpf90.make
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tags
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Makefile.depend
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irpf90_entities
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irpf90_entities
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build.ninja
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tags
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irpf90.make
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Makefile
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Makefile.depend
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.ninja_log
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.ninja_log
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.ninja_deps
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.ninja_deps
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Pseudo
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ezfio_interface.irp.f
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Integrals_Monoelec
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Bitmask
|
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Integrals_Bielec
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AOs
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MOs
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Determinants
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Electrons
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DensityFit
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Utils
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Nuclei
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Ezfio_files
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Ezfio_files
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Determinants
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Integrals_Monoelec
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MO_Basis
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Utils
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Pseudo
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Bitmask
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AO_Basis
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Electrons
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Nuclei
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Integrals_Bielec
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save_for_qmcchem
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save_for_qmcchem
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@ -38,51 +38,87 @@ Documentation
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Output file for Bitmask
|
Output file for Bitmask
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|
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`output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
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Output file for CAS_SD
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`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
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`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
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Initial CPU and wall times when printing in the output files
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Initial CPU and wall times when printing in the output files
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|
||||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||||
Output file for Determinants
|
Output file for Determinants
|
||||||
|
|
||||||
|
|
||||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||||
Output file for Electrons
|
Output file for Electrons
|
||||||
|
|
||||||
|
|
||||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||||
Output file for Ezfio_files
|
Output file for Ezfio_files
|
||||||
|
|
||||||
|
|
||||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||||
|
Output file for Full_CI
|
||||||
|
|
||||||
|
|
||||||
|
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||||
|
Output file for Generators_CAS
|
||||||
|
|
||||||
|
|
||||||
|
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||||
|
Output file for Generators_full
|
||||||
|
|
||||||
|
|
||||||
|
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||||
|
Output file for Hartree_Fock
|
||||||
|
|
||||||
|
|
||||||
|
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||||
Output file for Integrals_Bielec
|
Output file for Integrals_Bielec
|
||||||
|
|
||||||
|
|
||||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||||
Output file for Integrals_Monoelec
|
Output file for Integrals_Monoelec
|
||||||
|
|
||||||
|
|
||||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||||
Output file for MO_Basis
|
Output file for MO_Basis
|
||||||
|
|
||||||
|
|
||||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||||
Output file for MOGuess
|
Output file for MOGuess
|
||||||
|
|
||||||
|
|
||||||
`output_molden <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
`output_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||||
Output file for Molden
|
Output file for MRCC
|
||||||
|
|
||||||
|
|
||||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||||
Output file for Nuclei
|
Output file for Nuclei
|
||||||
|
|
||||||
|
|
||||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||||
|
Output file for Perturbation
|
||||||
|
|
||||||
|
|
||||||
|
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||||
|
Output file for Properties
|
||||||
|
|
||||||
|
|
||||||
|
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||||
Output file for Pseudo
|
Output file for Pseudo
|
||||||
|
|
||||||
|
|
||||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
`output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||||
|
Output file for QmcChem
|
||||||
|
|
||||||
|
|
||||||
|
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||||
|
Output file for Selectors_full
|
||||||
|
|
||||||
|
|
||||||
|
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||||
Output file for Utils
|
Output file for Utils
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user