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Merge branch 'develop' of https://github.com/kayahans/qmcpack into de…
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@kayahans
kayahans committed Apr 17, 2024
2 parents 86588d2 + 4da19c8 commit ebc0dce
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3 changes: 2 additions & 1 deletion .github/workflows/ci-github-actions.yaml
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Expand Up @@ -133,12 +133,13 @@ jobs:

- name: Upload Coverage
if: contains(matrix.jobname, 'Gcov') && github.repository_owner == 'QMCPACK'
uses: codecov/codecov-action@v3
uses: codecov/codecov-action@v4
with:
files: ../qmcpack-build/coverage.xml
flags: tests-deterministic # optional
name: codecov-QMCPACK # optional
fail_ci_if_error: true # optional (default = false)
token: ${{ secrets.CODECOV_TOKEN }}

macos:
runs-on: macos-13
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2 changes: 1 addition & 1 deletion CMake/TestCxx17Library.cmake
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Expand Up @@ -41,7 +41,7 @@ if(NOT CXX17_LIBRARY_OKAY)
elseif(CMAKE_CXX_COMPILER_ID MATCHES "Clang" OR CMAKE_CXX_COMPILER_ID MATCHES "IntelLLVM")
message(
"Compiler detected is <Clang> namely clang++ or a vendor variant (icpx, amdclang++, armclang++).\n If not using libcxx, ensure a GCC toolchain version equal or greater "
"than 9.0 gets picked up. Check with '<Clang> -v'. Or use the --gcc-toolchain compiler option "
"than 9.0 gets picked up. Check with '<Clang> -v'. Or use the --gcc-install-dir (--gcc-toolchain deprecated) compiler option "
"(added to both CMAKE_C_FLAGS and CMAKE_CXX_FLAGS) to point to a newer GCC installation."
)
elseif(CMAKE_CXX_COMPILER_ID MATCHES "Intel")
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58 changes: 33 additions & 25 deletions docs/hamiltonianobservable.rst
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Expand Up @@ -305,31 +305,33 @@ the radial functions :math:`V_{\ell}^{\rm SO}` can be included in the pseudopote

attributes:

+-----------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| **Name** | **Datatype** | **Values** | **Default** | **Description** |
+=============================+==============+=======================+========================+==================================================+
| ``type``:math:`^r` | text | **pseudo** | | Must be pseudo |
+-----------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``name/id``:math:`^r` | text | *anything* | PseudoPot | *No current function* |
+-----------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``source``:math:`^r` | text | ``particleset.name`` | i | Ion ``particleset`` name |
+-----------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``target``:math:`^r` | text | ``particleset.name`` | ``hamiltonian.target`` | Electron ``particleset`` name |
+-----------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``pbc``:math:`^o` | boolean | yes/no | yes* | Use Ewald summation |
+-----------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``forces`` | boolean | yes/no | no | *Deprecated* |
+-----------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``wavefunction``:math:`^r` | text | ``wavefunction.name`` | invalid | Identify wavefunction |
+-----------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``format``:math:`^r` | text | xml/table | table | Select file format |
+-----------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``algorithm``:math:`^o` | text | batched/non-batched | batched | Choose NLPP algorithm |
+-----------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``DLA``:math:`^o` | text | yes/no | no | Use determinant localization approximation |
+-----------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``physicalSO``:math:`^o` | boolean | yes/no | yes | Include the SO contribution in the local energy |
+-----------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| **Name** | **Datatype** | **Values** | **Default** | **Description** |
+==============================+==============+=======================+========================+==================================================+
| ``type``:math:`^r` | text | **pseudo** | | Must be pseudo |
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``name/id``:math:`^r` | text | *anything* | PseudoPot | *No current function* |
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``source``:math:`^r` | text | ``particleset.name`` | i | Ion ``particleset`` name |
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``target``:math:`^r` | text | ``particleset.name`` | ``hamiltonian.target`` | Electron ``particleset`` name |
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``pbc``:math:`^o` | boolean | yes/no | yes* | Use Ewald summation |
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``forces`` | boolean | yes/no | no | *Deprecated* |
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``wavefunction``:math:`^r` | text | ``wavefunction.name`` | invalid | Identify wavefunction |
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``format``:math:`^r` | text | xml/table | table | Select file format |
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``algorithm``:math:`^o` | text | batched/non-batched | batched | Choose NLPP algorithm |
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``DLA``:math:`^o` | text | yes/no | no | Use determinant localization approximation |
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``physicalSO``:math:`^o` | boolean | yes/no | yes | Include the SO contribution in the local energy |
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+
| ``spin_integrator``:math:`^o`| text | exact / simpson | exact | Choose which spin integration technique to use |
+------------------------------+--------------+-----------------------+------------------------+--------------------------------------------------+

Additional information:

Expand Down Expand Up @@ -374,6 +376,12 @@ Additional information:
``.xml`` file, this flag allows control over whether the SO contribution
is included in the local energy.

- **spin_integrator** Selects which spin integration technique to use.
``simpson`` uses a numerical integration scheme
which can be inefficient but was previously the default. The ``exact`` method exploits
the structure of the Slater-Jastrow wave function in order to analytically
perform the spin integral.

.. code-block::
:caption: QMCPXML element for pseudopotential electron-ion interaction (psf files).
:name: Listing 19
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