USERS_GUIDE.md

## Users guide for the *ELPA* library ##

This document provides the guide for using the *ELPA* library with the new API (API version 20170403 or higher).
If you want to use the deprecated legacy API (we strongly recommend against this), please refer to the document
[USERS_GUIDE_DEPRECATED_LEGACY_API.md] (USERS_GUIDE_DEPRECATED_LEGACY_API.md).

If you need instructions on how to build *ELPA*, please look at [INSTALL.md] (INSTALL.md).

### Online and local documentation ###

Local documentation (via man pages) should be available (if *ELPA* has been installed with the documentation):

For example "man elpa2_print_kernels" should provide the documentation for the *ELPA* program, which prints all
the available kernels.

Also a [online doxygen documentation] (http://elpa.mpcdf.mpg.de/html/Documentation/ELPA-2019.05.001/html/index.html)
for each *ELPA* release is available.


### API of the *ELPA* library ###

With release 2017.05.001 of the *ELPA* library the interface has been rewritten substantially, in order to have a more generic 
interface and to avoid future interface changes.

For compatibility reasons the interface defined in the previous release 2016.11.001 is also still available
**IF AND ONLY IF** *ELPA* has been build with support of this legacy interface.

The legacy API defines all the functionality as it has been defined in *ELPA* release 2016.11.011. Note, however,
that all future features of *ELPA* will only be accessible via the new API defined in release 2017.05.001 or later.

As mentioned, we advise against it, but if you want to use the legacy API please look at the document 
[USERS_GUIDE_DEPRECATED_LEGACY_API.md] (USERS_GUIDE_DEPRECATED_LEGACY_API.md).


The old, obsolete legacy API will be deprecated in the future !
Allready now, all new features of ELPA are only available with the new API. Thus, there
is no reason to keep the legacy API arround for too long.

The release ELPA 2018.11.001 was the last release, where the legacy API has been
enabled by default (and can be disabled at build time).
With release ELPA 2019.05.001 the legacy API is disabled by default, however,
can be still switched on at build time.
Most likely with the release ELPA 2019.11.001 the legacy API will be deprecated and
not supported anymore.


### Table of Contents: ###

- I)   General concept of the *ELPA* API
- II)  List of supported tunable parameters
- III) List of computational routines
- IV)  Using OpenMP threading
- V)   Influencing default values with environment variables
- VI)   Autotuning

## I) General concept of the *ELPA* API ##

Using *ELPA* just requires a few steps:

- include elpa headers "elpa/elpa.h" (C-Case) or use the Fortran module "use elpa"

- define a instance of the elpa type

- call elpa_init

- call elpa_allocate to allocate an instance of *ELPA*
  note that you can define (and configure individually) as many different instances
  for ELPA as you want, e.g. one for CPU only computations and for larger matrices on GPUs

- use ELPA-type function "set" to set matrix and MPI parameters

- call the ELPA-type function "setup"

- set or get all possible ELPA tunable options with ELPA-type functions get/set

- call ELPA-type function solve or others

- if the ELPA object is not needed any more call ELPA-type function destroy

- call elpa_uninit at the end of the program

To be more precise a basic call sequence for Fortran and C looks as follows:

Fortran synopsis

```Fortran
 use elpa
 class(elpa_t), pointer :: elpa
 integer :: success

 if (elpa_init(20171201) /= ELPA_OK) then        ! put here the API version that you are using
    print *, "ELPA API version not supported"
    stop
  endif
  elpa => elpa_allocate(success)
  if (success != ELPA_OK) then
    ! react on the error
    ! we urge every user to always check the error codes
    ! of all ELPA functions
  endif

  ! set parameters decribing the matrix and it's MPI distribution
  call elpa%set("na", na, success)                          ! size of the na x na matrix
  call elpa%set("nev", nev, success)                        ! number of eigenvectors that should be computed ( 1<= nev <= na)
  call elpa%set("local_nrows", na_rows, success)            ! number of local rows of the distributed matrix on this MPI task 
  call elpa%set("local_ncols", na_cols, success)            ! number of local columns of the distributed matrix on this MPI task
  call elpa%set("nblk", nblk, success)                      ! size of the BLACS block cyclic distribution
  call elpa%set("mpi_comm_parent", MPI_COMM_WORLD, success) ! the global MPI communicator
  call elpa%set("process_row", my_prow, success)            ! row coordinate of MPI process
  call elpa%set("process_col", my_pcol, success)            ! column coordinate of MPI process

  success = elpa%setup()

  ! if desired, set any number of tunable run-time options
  ! look at the list of possible options as detailed later in
  ! USERS_GUIDE.md
  call e%set("solver", ELPA_SOLVER_2STAGE, success)

  ! set the AVX BLOCK2 kernel, otherwise ELPA_2STAGE_REAL_DEFAULT will
  ! be used
  call e%set("real_kernel", ELPA_2STAGE_REAL_AVX_BLOCK2, success)

  ! use method solve to solve the eigenvalue problem to obtain eigenvalues
  ! and eigenvectors
  ! other possible methods are desribed in USERS_GUIDE.md
  call e%eigenvectors(a, ev, z, success)

  ! cleanup
  call elpa_deallocate(e)

  call elpa_uninit()
```

C Synopsis:
```C
   #include <elpa/elpa.h>

   elpa_t handle;
   int error;

   if (elpa_init(20171201) != ELPA_OK) {                          // put here the API version that you are using
     fprintf(stderr, "Error: ELPA API version not supported");
     exit(1);
   }

   handle = elpa_allocate(&error);
   if (error != ELPA_OK) {
     /* react on the error code */
     /* we urge the user to always check the error codes of all ELPA functions */
   }


   /* Set parameters the matrix and it's MPI distribution */
   elpa_set(handle, "na", na, &error);                                           // size of the na x na matrix
   elpa_set(handle, "nev", nev, &error);                                         // number of eigenvectors that should be computed ( 1<= nev <= na)
   elpa_set(handle, "local_nrows", na_rows, &error);                             // number of local rows of the distributed matrix on this MPI task 
   elpa_set(handle, "local_ncols", na_cols, &error);                             // number of local columns of the distributed matrix on this MPI task
   elpa_set(handle, "nblk", nblk, &error);                                       // size of the BLACS block cyclic distribution
   elpa_set(handle, "mpi_comm_parent", MPI_Comm_c2f(MPI_COMM_WORLD), &error);    // the global MPI communicator
   elpa_set(handle, "process_row", my_prow, &error);                             // row coordinate of MPI process
   elpa_set(handle, "process_col", my_pcol, &error);                             // column coordinate of MPI process

   /* Setup */
   error = elpa_setup(handle);

   /* if desired, set any number of tunable run-time options */
   /* look at the list of possible options as detailed later in
      USERS_GUIDE.md */

   elpa_set(handle, "solver", ELPA_SOLVER_2STAGE, &error);
  
   // set the AVX BLOCK2 kernel, otherwise ELPA_2STAGE_REAL_DEFAULT will
   // be used
   elpa_set(handle, "real_kernel", ELPA_2STAGE_REAL_AVX_BLOCK2, &error)

   /* use method solve to solve the eigenvalue problem */
   /* other possible methods are desribed in USERS_GUIDE.md */
   elpa_eigenvectors(handle, a, ev, z, &error);

   /* cleanup */
   elpa_deallocate(handle);
   elpa_uninit();
```

## II) List of supported tunable parameters ##

The following table gives a list of all supported parameters which can be used to tune (influence) the runtime behaviour of *ELPA* ([see here if you cannot read it in your editor] (https://gitlab.mpcdf.mpg.de/elpa/elpa/wikis/USERS_GUIDE))

| Parameter name | Short description     | default value               | possible values         | since API version | 
| :------------- |:--------------------- | :-------------------------- | :---------------------- | :---------------- | 
| solver         | use ELPA 1 stage <br>  or 2 stage solver | ELPA_SOLVER_1STAGE          | ELPA_SOLVER_1STAGE <br> ELPA_SOLVER_2STAGE      | 20170403          |
| gpu            | use GPU (if build <br> with GPU support)| 0                           | 0 or 1             | 20170403          | 
| real_kernel    | real kernel to be <br> used in ELPA 2 | ELPA_2STAGE_REAL_DEFAULT    | see output of <br> elpa2_print_kernels    | 20170403          |
| complex kernel | complex kernel to <br>  be used in ELPA 2 | ELPA_2STAGE_COMPLEX_DEFAULT | see output of <br>  elpa2_print_kernels     | 20170403          |
| omp_threads    | OpenMP threads used <br> (if build with OpenMP <br> support) | 1 | >1 | 20180525 |
| qr | Use QR decomposition in <br> ELPA 2 real | 0 | 0 or 1 |  20170403  |
| timings | Enable time <br> measurement | 1 | 0 or 1 |  20170403  |
| debug | give debug information | 0 | 0 or 1 | 20170403  |
       

## III) List of computational routines ##

The following compute routines are available in *ELPA*: Please have a look at the man pages or  [online doxygen documentation] (http://elpa.mpcdf.mpg.de/html/Documentation/ELPA-2019.05.001/html/index.html) for details.


| Name         | Purpose                                                                 | since API version |
| :----------- | :---------------------------------------------------------------------- | :---------------- |
| eigenvectors | solve std. eigenvalue problem <br> compute eigenvalues and eigenvectors | 20170403  |
| eigenvalues  | solve std. eigenvalue problem <br> compute eigenvalues only             | 20170403  |
| generalized_eigenvectors | solve generalized eigenvalule problem <br> compute eigenvalues and eigenvectors | 20180525 |
| generalized_eigenvalues  | solve generalized eigenvalule problem <br> compute eigenvalues only             | 20180525 |
| hermitian_multiply       | do (real) a^T x b <br> (complex) a^H x b                                        | 20170403 |
| cholesky                 | do cholesky factorisation                                                       | 20170403 |
| invert_triangular        | invert a upper triangular matrix                                                | 20170403 |
| solve_tridiagonal        | solve EVP for a tridiagonal matrix                                              | 20170403 |


## IV) Using OpenMP threading ##

If *ELPA* has been build with OpenMP threading support you can specify the number of OpenMP threads that *ELPA* will use internally.
Please note that it is **mandatory**  to set the number of threads to be used with the OMP_NUM_THREADS environment variable **and**
with the **set method** 

```Fortran
call e%set("omp_threads", 4, error)
```

**or the *ELPA* environment variable**

export ELPA_DEFAULT_omp_threads=4 (see Section V for an explanation of this variable).

Just setting the environment variable OMP_NUM_THREADS is **not** sufficient.

This is necessary to make the threading an autotunable option.

## V) Influencing default values with environment variables ##

For each tunable parameter mentioned in Section II, there exists a default value. This means, that if this parameter is **not explicitly** set by the user by the
*ELPA* set method, *ELPA* takes the default value for the parameter. E.g. if the user does not set a solver method, than *ELPA* will take the default "ELPA_SOLVER_1STAGE".

The user can change this default value by setting an enviroment variable to the desired value.

The name of this variable is always constructed in the following way:
```
ELPA_DEFAULT_tunable_parameter_name=value
```

, e.g. in case of the solver the user can

```
export ELPA_DEFAULT_solver=ELPA_SOLVER_2STAGE
```

in order to define the 2stage solver as the default.

**Important note**
The default valule is completly ignored, if the user has manually set a parameter-value pair with the *ELPA* set method!
Thus the above environemnt variable will **not** have an effect, if the user code contains a line
```Fortran
call e%set("solver",ELPA_SOLVER_1STAGE,error)
```
.

## VI) Using autotuning ##

Since API version 20171201 *ELPA* supports the autotuning of some "tunable" parameters (see Section II). The idea is that if *ELPA* is called multiple times (like typical in
self-consistent-iterations) some parameters can be tuned to an optimal value, which is hard to set for the user. Note, that not every parameter mentioned in Section II can actually be tuned with the autotuning. At the moment, only the parameters mentioned in the table below are affected by autotuning.

There are two ways, how the user can influence the autotuning steps:

1.) the user can set one of the following autotuning levels
- ELPA_AUTOTUNE_FAST
- ELPA_AUTOTUNE_MEDIUM

Each level defines a different set of tunable parameter. The autouning option will be extended by future releases of the *ELPA* library, at the moment the following
sets are supported: 

| AUTOTUNE LEVEL          | Parameters                                              |
| :---------------------- | :------------------------------------------------------ |
| ELPA_AUTOTUNE_FAST      | { solver, real_kernel, complex_kernel, omp_threads }    |
| ELPA_AUTOTUNE_MEDIUM    | all of abvoe + { gpu, partly gpu }                      |
| ELPA_AUTOTUNE_EXTENSIVE | all of above + { various blocking factors, stripewidth, |
|                         | intermediate_bandwidth }                                |

2.) the user can **remove** tunable parameters from the list of autotuning possibilites by explicetly setting this parameter,
e.g. if the user sets in his code 

```Fortran
call e%set("solver", ELPA_SOLVER_2STAGE, error)
```
**before** invoking the autotuning, then the solver is fixed and not considered anymore for autotuning. Thus the ELPA_SOLVER_1STAGE would be skipped and, consequently, all possible autotuning parameters, which depend on ELPA_SOLVER_1STAGE.

The user can invoke autotuning in the following way:


Fortran synopsis

```Fortran
 ! prepare elpa as you are used to (see Section I)
 ! only steps for autotuning are commentd
 use elpa
 class(elpa_t), pointer :: elpa
 class(elpa_autotune_t), pointer :: tune_state   ! create an autotuning pointer
 integer :: success

 if (elpa_init(20171201) /= ELPA_OK) then
    print *, "ELPA API version not supported"
    stop
  endif
  elpa => elpa_allocate(success)

  ! set parameters decribing the matrix and it's MPI distribution
  call elpa%set("na", na, success)
  call elpa%set("nev", nev, success))
  call elpa%set("local_nrows", na_rows, success)
  call elpa%set("local_ncols", na_cols, success)
  call elpa%set("nblk", nblk, success)
  call elpa%set("mpi_comm_parent", MPI_COMM_WORLD, success)
  call elpa%set("process_row", my_prow, success)
  call elpa%set("process_col", my_pcol, success)

  success = elpa%setup()

  tune_state => e%autotune_setup(ELPA_AUTOTUNE_MEDIUM, ELPA_AUTOTUNE_DOMAIN_REAL, success)   ! prepare autotuning, set AUTOTUNE_LEVEL and the domain (real or complex)

  ! do the loop of subsequent ELPA calls which will be used to do the autotuning
  do i=1, scf_cycles
    unfinished = e%autotune_step(tune_state, success)   ! check whether autotuning is finished; If not do next step

    if (.not.(unfinished)) then
      print *,"autotuning finished at step ",i
    endif

    call e%eigenvectors(a, ev, z, success)       ! do the normal computation

  enddo

  call e%autotune_set_best(tune_state, success)         ! from now use the values found by autotuning

  call elpa_autotune_deallocate(tune_state)    ! cleanup autotuning object 
```

C Synopsis
```C
   /* prepare ELPA the usual way; only steps for autotuning are commented */
   #include <elpa/elpa.h>

   elpa_t handle;
   elpa_autotune_t autotune_handle;                               // handle for autotuning
   int error;

   if (elpa_init(20171201) != ELPA_OK) { 
     fprintf(stderr, "Error: ELPA API version not supported");
     exit(1);
   }

   handle = elpa_allocate(&error);

   /* Set parameters the matrix and it's MPI distribution */
   elpa_set(handle, "na", na, &error);
   elpa_set(handle, "nev", nev, &error);
   elpa_set(handle, "local_nrows", na_rows, &error);
   elpa_set(handle, "local_ncols", na_cols, &error);
   elpa_set(handle, "nblk", nblk, &error);
   elpa_set(handle, "mpi_comm_parent", MPI_Comm_c2f(MPI_COMM_WORLD), &error);
   elpa_set(handle, "process_row", my_prow, &error);
   elpa_set(handle, "process_col", my_pcol, &error);
   /* Setup */
   elpa_setup(handle);

   autotune_handle = elpa_autotune_setup(handle, ELPA_AUTOTUNE_FAST, ELPA_AUTOTUNE_DOMAIN_REAL, &error);   // create autotune object

   // repeatedl call ELPA, e.g. in an scf iteration
   for (i=0; i < scf_cycles; i++) {

     unfinished = elpa_autotune_step(handle, autotune_handle, &error);      // check whether autotuning finished. If not do next step

     if (unfinished == 0) {
       printf("ELPA autotuning finished in the %d th scf step \n",i);
      }


      /* do the normal computation */
      elpa_eigenvectors(handle, a, ev, z, &error);
   }
   elpa_autotune_set_best(handle, autotune_handle &error);  // from now on use values used by autotuning
   elpa_autotune_deallocate(autotune_handle);        // cleanup autotuning
   
```