9_CheMPS2

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CheMPS2 Library

In Psi4, CheMPS2 is a library that provides additional quantum chemical capabilities (DMRG).

Examples

• #####Build Bundled

  setup
  

• #####Build Without CheMPS2

  setup --chemps2 off
  

• #####Build Bundled with Specific HDF5

  setup --hdf5-dir /path/to/hdf5
  

• #####Link Against Pre-Built

  setup --chemps2-dir /path/to/chemps2/root
  

• #####Link Against Pre-Built with Specific HDF5

  setup --chemps2-dir /path/to/chemps2/root --hdf5-dir /path/to/hdf5/root
  

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Imposing your will upon CMake

• #####Relevant setup Options:

  --chemps2 {on,off}          Enable CheMPS2 external project (requires HDF5, GSL,
                              ZLIB). If this is left blank, CheMPS2 will be
                              included. (default: None)
  --chemps2-dir PATH          The install directory for a pre-built CheMPS2.
                              'lib/chemps2.so' and 'include/chemps2/DMRG.h' should
                              be in this directory. If this is left blank cmake will
                              build one for you. (default: None)
  

• #####Relevant cmake Options:

  -DENABLE_CHEMPS2=ON         - enable CheMPS2 (OFF to disable)
  -DCHEMPS2_ROOT=PATH         - Preferred CheMPS2 directory
  

* #####Relevant Preprocessor Options:

    ```
    ENABLE_CHEMPS2              - set when CheMPS2 is enabled
    ```

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### <a name="notes"></a>Notes

* Dependency Status: Optional

* #####<a name="chemps2gccflto"></a> How to fix ``plugin needed to handle lto object`` when building CheMPS2

  For building with GCC, errors involving unresolved symbols or a message "plugin needed to handle lto object" may indicate a failure of the interprocedural optimization. This can be resolved by passing full locations to gcc toolchain utilities to ``setup`` or ``cmake``: ``-DCMAKE_RANLIB=/path/to/gcc-ranlib -DCMAKE_AR=/path/to/gcc-ar`` . Details at https://github.com/psi4/psi4/issues/414.

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