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docs/installation.rst
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@ -1777,8 +1777,8 @@ for the creation of projectors in UPF can introduce severe errors and inaccuraci
.. _buildqe:
Installing Quantum ESPRESSO with pw2qmcpack
-------------------------------------------
Installing Quantum ESPRESSO and pw2qmcpack
------------------------------------------
For trial wavefunctions obtained in a plane-wave basis, we mainly
support QE. Note that ABINIT and QBox were supported historically
@ -1840,8 +1840,12 @@ A HDF5 library installation with Fortran support is required.
Quantum ESPRESSO (>7.0)
~~~~~~~~~~~~~~~~~~~~~~~
There is no more need of patching QE. Users may use upstream QE. Full QE CMake documentation can be found at
Due to incorporation of pw2qmcpack as a plugin, there is no longer any need to patch QE.
Users may use upstream QE and activate the plugin by specifying ``-DQE_ENABLE_PLUGINS=pw2qmcpack`` at the CMake configure step.
Full QE CMake documentation can be found at
https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system .
A HDF5 library installation with Fortran support is required.
::
mkdir build_mpi
@ -1849,9 +1853,9 @@ https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system .
cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_Fortran_COMPILER=mpif90 -DQE_ENABLE_PLUGINS=pw2qmcpack ..
make -j 16
Post QE installation
~~~~~~~~~~~~~~~~~~~~
Testing QE to QMCPACK workflow after building QE and QMCPACK is highly recommended.
Testing QE after installation
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Testing the QE to QMCPACK workflow after building QE and QMCPACK is highly recommended.
See :ref:`integtestqe` and the testing section for more details.
.. _buildperformance: