diff --git a/docs/source/programming.rst b/docs/source/programming.rst index 54d6bf38..f2af964b 100644 --- a/docs/source/programming.rst +++ b/docs/source/programming.rst @@ -5,6 +5,10 @@ To program in the Quantum Package, it is required that you are familiar with the `IRPF90`_ code generator. A gitbook can be found `here `_. +.. interface AOs / MOs => resultsFile +.. interface integrals => AO / MO +.. interface integrals MO => FCIDUMP +.. TODO : molden module in resultsFile .. include:: work.rst diff --git a/docs/source/users_guide.rst b/docs/source/users_guide.rst index 7c2210e4..cfb21e1d 100644 --- a/docs/source/users_guide.rst +++ b/docs/source/users_guide.rst @@ -47,6 +47,54 @@ obtained from the local database of the Quantum Package. The same rules apply for pseudopotentials. +qp_convert_output_to_ezfio.py +----------------------------- + +Usage :: + + qp_convert_output_to_ezfio.py FILE.out [-o EZFIO_DIRECTORY] + +This Python script uses the `resultsFile`_ Python library to gather the geometry, +AOs and MOs from output files of GAMESS and Gaussian and create an EZFIO firectory +with this information. Some constraints are necessary in the output file : the run +needs to be a single point HF, DFT or CASSCF. + +The following keywords are necessary for Gaussian :: + + GFPRINT pop=Full + + + + + +qp_edit +------- + +Usage :: + + qp_edit EZFIO_DIRECTORY + + +Flags :: + + [-c] Checks the input data + [-ndet int] Truncate the wavefunction to the target number of determinants + [-state int] Pick the state as a new wavefunction. + [-help] print this help text and exit + (alias: -?) + +This command reads the content of the EZFIO directory and creates a temporary +file containing the data. The data is presented as a ReStructured Text (rst) +document, where each section corresponds to the corresponding Quantum Package +module. +The content of the file can be modified to change the input parameters. When +the text editor is closed, the updated data is saved into the EZFIO directory. + +When the wave function is too large (more than 10 000 determinants), the +determinants are not displayed. + + + qp_set_mo_class --------------- @@ -143,6 +191,7 @@ The MOs will be replaced, so the two-electron integrals and the wave function ar .. _EZFIO: http://gitlab.com/scemama/EZFIO +.. _resultsFile: http://gitlab.com/scemama/resultsFile