diff --git a/src/README.rst b/src/README.rst index 7d7560ea..9b987305 100644 --- a/src/README.rst +++ b/src/README.rst @@ -1,112 +1,3 @@ -====================== -Programming guidelines -====================== - -Each module (directory) contains the following: - -* A ``README.rst`` file to document the current module. -* An ``ASSUMPTIONS.rst`` file. This file should document all the implicit - assumptions used in the module. For example, if the atomic orbitals are - assumed to be normalized, this should be mentioned in the - ``AOs/ASSUMPTIONS.rst`` file. -* A ``NEEDED_MODULES`` file which contains the list of modules on which the - current module depends -* A set of ``.irp.f`` files containing provider, subroutines and functions -* A ``Makefile`` that should compile -* Optionally some ``*.ezfio_config`` configuration files for the EZFIO - library - -A new module may be created by invoking the ``create_module.sh`` script. - -Every subroutine, function or provider should be documented using the -BEGIN_DOC ... END_DOC block. The documentation should be written in -ReStructured Text format to enable the automatic generation of the Sphinx -documentation. - -When the current module depends on other modules, the list of modules should -be added in the ``NEEDED_MODULES`` file. - - -Creating a new module -===================== - -Every new module should be created using the interactive ``create_module.sh`` -script located in the ``${QP_ROOT}/scripts`` directory. This will create -all the required files with correct templates. - - -Makefiles -========= - -Use the structure of Makefiles provided by the ``create_module.sh`` script. If -you need to re-create the Makefile, you can use the ``create_Makefile.sh`` -script in the current module directory. - -If you need to add some Fortran or C files that should not be tracked by IRPF90, -you have to add them manually to the Makefile in the ``SRC`` variable. -You also need to add the corresponding ``*.o`` file prefixed by ``IRPF90_temp/``. -For example - -.. code-block:: Makefile - - SRC=map_module.f90 - OBJ=IRPF90_temp/map_module.o - - - -Input data -========== - -Every program is supposed to use an EZFIO database containing all the -persistent data. This database can be modified in using the generated Fortran -functions or the generated Python module. - -The definition of the data needed by the module should be put in the -``*.ezfio_config`` file. - -Input data can also be read from the standard input to enable the use of -a program with a pipe, but the read statements should be present **only** in -the main program. - - -Output data -=========== - -Print to stdout statements should only appear in programs, not in providers, -subroutines or functions. This enables the possibility easily use the programs -with pipes. - -To print, you should write in an output file provided by the ``Output`` -module. Every module has its own output file. Before printing something, -a timestamp should be put in the output with the ``write_time`` function. -This allows an external script to read all the pieces of the output files -and put them in a sequential order. The format of the output should be -in ReStructured Text for easy transformation of the output data to pdf, -HTML, man, etc. - - -Creating a shell script -======================= - -Shell scripts should be located in the ``${QP_ROOT}/scripts`` directory. -Relative paths should be avoided as much as possible, and the result of commands -should be always checked. For example, when creating a directory the existence -of the directory has to be checked. - - -Documentation -============= - -.. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. - - - -Needed Modules -============== - -.. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. - -* `Utils `_ - +========================== +The core modules of the QP +========================== diff --git a/src/mo_two_e_integrals/NEED b/src/mo_two_e_integrals/NEED index b7f0c201..df8ba165 100644 --- a/src/mo_two_e_integrals/NEED +++ b/src/mo_two_e_integrals/NEED @@ -1,4 +1,5 @@ ao_one_e_integrals +mo_one_e_integrals ao_two_e_integrals pseudo bitmask