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developers:programmer_guide

## Programmer's Guide

NOTE: this file has NOT yet been updated for the response function features…

NOTE: this file has NOT yet been updated for structured datatypes …

This is a brief programmer guide describing the structure of the main program (abinit) of the ABINIT package. It is intended to provide some introductory guidance to programmers who may want to modify parts of the code. You will find the code fairly well commented and should explore it to get more details than provided below.

• ~abinit/doc/users/new_user_guide.html
• ~abinit/doc/users/abinit_help.html
• ~abinit/doc/users/context

It is important that the reader know how to compile the code, and how to run tests. This is described in detail in the installation notes on the Web, that can also be found in the ~abinit/doc/install_notes directory. From now on, we assume that you are sufficiently familiarized with these different points, and that you have sufficient experience in the use of ABINIT.

The ABINIT group rules for coding in Fortran 90 are detailed in the ~abinit/doc/developers/rules_coding file. These rules are mostly code-independent. Here we describe facts related specifically to the ABINIT package.

In order to allow programmers to develop different parts of the code at the same time, while avoiding synchronisation problems, a few rules have been sketched. See the ~abinit/doc/developers/contributing.html file.

Specific facts related to parallelism in abinit are explained in ~abinit/doc/developers/rules_paral

Structure of the present file:

(A) A few facts
(B) The skeleton of the code.
(C) Debugging, timing and statistics facilities.
(D) Utility subroutines.
(E) Libraries.

## (A) A few facts, useful to know

The main routine is called abinit.F90 and is present in the directory ~abinit/src/main. The rest of the subroutines called by abinit.F90 are in the other ~abinit/src or ~abinit/lib directories. Other main routines (mrgddb.F90, anaddb.F90, chi.F90, sigma.F90 …) are present in ~abinit/src/main.

The subroutines are splitted in two parts: those that come from other packages, like Blas, Lapack, and other numerical routines or IO routines; and those that have been written directly for ABINIT. The first ones are found in the ~abinit/lib directories, are often written in Fortran77 or C, and do not follow the coding rules of the ABINIT project. The second ones are written in Fortran90 (there are two C routines, for timing purposes), follow the coding rules, and are found in the different ~abinit/src directories. At the time of writing, there are more than 300 subroutines, and about 100000 lines of code, including the library routines.

Machine dependency is accomodated by using the C preprocessor (CPP) on ALL files in ~abinit/src so the fortran compilations are conducted by first preprocessing every file then passing the result to the compiler. See the ~abinit/doc/install_notes directory and the ~abinit/doc/developers/use_cpp file. The sequential and parallel versions are also produced by c preprocessing a unique source file. The routines that differ in the sequential and parallel versions of the code are found in the Src_seqpar and Src_basis directory. Other Src_* directories contains separately the routines for XC treatment, pseudopotential input, parsing of input file, those for the anaddb code, and all the remaining (common) sources.

## (B) The skeleton of the code

(to be updated for RF features) One can distinguish 10 important routines, called levels :

(1) abinit
(2) driver
(3) gstate
(4) mover
(5) scfcv
(6) vtorho
(7) vtowfk
(8) cgwf
(9) getghc

The routine abinit.F90 calls driver.F90, driver.F90 calls gstate.F90, …

### B.1. abinit.F90

The main routine, abinit, level 1, has the aim of reading completely the input files, and checking whether the input variables are sensible, and whether the available memory is sufficient. These operations should be very fast, so that the user is quickly warned whether his/her input are incorrect. No big array is allocated in level 1, except for testing purposes. In detail, abinit.F90 performs, or calls routines that perform:

1. Eventually initialize MPI (for parallel runs)
2. Initialize overall timing of run
3. Print greeting for interactive user
4. Read names of files (input, output, rootinput, rootoutput, roottemporaries),
5. Create the name of the status file, initialize the status subroutine.
6. Open output file and print herald at top of output and log files
7. Read the input file, and store the information in a long string of characters
8. Take ndtset and ntypat from the input string, then allocate the arrays whose dimensions depends only on ndtset, ntypat and msym.
9. Finish to read the “files” file completely, and also initialize mproj and mpsang
10. Continue to analyze the input string, and allocate the arrays needed for input.
11. Provide defaults for the variables that have not yet been initialized.
12. Call the main input routine, and finish the input variable initialisation.
13. Echo input data to output file and log file
14. Perform additional checks on input data

At this stage, all the information from the “files” file and “input” file have been read and checked.

1. Perform main calculation (call gstate)
2. Give final echo of coordinates, etc.
3. Timing analysis
4. Delete the status file, and, for build-in tests, analyse the correctness of results
5. Write the final timing, close the output file, and write a final line to the log file
6. Eventual cleaning of MPI run

### B.2. driver.F90

In driver, level 2, a loop on the data sets is present. For each data set, either the ground state subroutine (gstate.F90) or the response function subroutine (respfn.F90) is called (to be described in a future version of this file). A few big arrays are allocated at that level.

### B.3. gstate.F90

The routine gstate.F90 , level 3, performs a variety of initialisation tasks and result analysis, for which different routines are called.

A variety of arrays are computed or initialized in subroutine setup1.F90 . Then, based on the geometrical data input and the values of k points and ecut, the basis sphere of planewaves is computed by kpgio.F90 (that calls kpgsph.F90 and boundy.F90). Then header information is written to a file, for use in constructing output wavefunction files, see headwr.F90 . These wf files contain a description of various input settings which were used to create them. Other routines related to the header, and used later, are headcopy.F90 , headck.F90 , and headlv.F90 , as well as pspini.F90 and clnup1.F90 .

Next, all the pseudopotential files needed for the calculation are read. Subroutine pspini.F90 controls this part, and calls, for each atom type, the routine pspatm.F90 , that will call different routines (psp1in.F90, psp2in.F90, psp3in.F90, psp5in.F90, psp6in.F90), according to the pseudopotential file format. Various transforms of the input psp data are taken (bessel function transforms) relevant to the local and nonlocal parts of the potential (psp1lo.F90, psp1nl.F90, psp2lo.F90, psp2nl.F90, psp3lo.F90, psp3nl.F90, psp5lo.F90, psp5nl.F90) and the non-linear XC core-correction (psp1cc.F90, psp4cc.F90, and psp6cc.F90) .

The wavefunctions are initialized (read or set to random numbers) in inwffil.F90 . If they are to be initialized at random, or if the simple reading of an existing wf file is needed, then the routine initwf.F90 is called by inwffil.F90 . If some work has to be done of the existing wavefunctions, the operation is more delicate, and inwffil.F90 needs to call the routine newkpt.F90, that calls different other routines :

1. listkk.F90 (to find the closest k point)
2. kpgsph.F90 (generate list of plane waves)
3. sphere.F90 (to translate plane wave coefficients from one cut-off sphere to another)
4. envlop.F90 (multiply by an envelope the random coefficient, to reduce their kinetic energy)
5. orthon.F90 (to orthonormalize the wavefunctions)

The symmetries are initialized in setsym.F90, occupation numbers might be computed in newocc.F90 if needed. Then, the code computes a starting density and screening potential, either from the existing wavefunctions (mkrho.F90), or from the characteristics of the pseudopotential (initro.F90), or by reading a file (ioarr.F90). At this point, the code either pursues a fixed atom calculation (level 6) or a moving atom calculation (levels 4 or 5).

After these calls, when the big calculations are done, gstate.F90 continues by printing results, closing files, deallocating arrays, and return the control to driver.F90

### B.4. mover.F90

For fixed atoms (ionmov=0), gstate.F90 calls directly scfcv.F90 (self-consistent field convergence) ; For movement of ions (ionmov>0) gstate will call mover.F90 The routine mover.F90 receives an initial set of atom positions and cell parameters and finish providing a new set after (ntime) iterations (if convergence is needed and never reached) The table of contents of the routine follows:

01. Initialization of indexes and allocations of arrays
02. Particularities of each predictor
03. Set the number of iterations ntime
04. Try to read history of previous calculations
05. Allocate the hist structure
06. First output before any itime or icycle
07. Compute xcart and fill the history of the first SCFCV
08. Loop for itime (From 1 to ntime)
09. Loop for icycle (From 1 to ncycles)
10. Output for each icycle (and itime)
11. Symmetrize atomic coordinates over space group elements
12. => Call to SCFCV routine and fill history with forces
13. Write the history into the _HIST file
14. Output after SCFCV
15. => Test Convergence of forces and stresses
16. => Precondition forces, stress and energy
17. => Call to each predictor
18. Use the history  to extract the new values
19. End loop icycle
20. End loop itime
21. Set the final values of xcart and xred
22. XML Output at the end
23. Deallocate hist and ab_mover datatypes

The main predictors are described with ionmov value:

1.  Molecular dynamics without viscosity (vis=0)
1.  Molecular dynamics with viscosity (vis/=0)
2.  Broyden-Fletcher-Goldfard-Shanno method (forces)
3.  Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy)
4.  Conjugate gradient of potential and ionic degrees of freedom
5.  Simple relaxation of ionic positions
6.  Verlet algorithm for molecular dynamics
7.  Verlet algorithm blocking every atom where dot(vel,force)<0
8.  Verlet algorithm with a nose-hoover thermostat
9.  Langevin molecular dynamics
10. BFGS with delocalized internal coordinates
12. Isokinetic ensemble molecular dynamics
13. Isothermal/isenthalpic ensemble molecular dynamics
14. Symplectic algorithm Runge-Kutta-Nyström SRKNa14
20. Ionic positions relaxation using DIIS
21. Steepest descent algorithm
30. Self consistent phonon structure using a supercell

In all three cases, the routines call many times scfcv.F90, which controls update and mixing of the density and potential and generates forces for a given arrangement of atoms. With these data, the molecular dynamics or the geometry optimization can be performed.

### B.5. scfcv.F90

This routine performs the SCF loop. A few arrays, needed for that purpose, are allocated there. Inside the loop, scfcv.F90 calls:

1. setvtr.F90, usually only at the initialisation step, to set a first trial potential
2. vtorho.F90, level 7, to get the density from the trial potential
3. vresfo.F90, to get the potential residual, the forces, and components of the energy
4. newvtr.F90, to precondition the potential residual, and compute the new trial potential

The computation of Hartree and XC potential is done inside setvtr.F90 and newvtr.F90, by calling the routine rhohxc.F90 . That routine, in turn, calls hartre.F90 , for the Hartree potential, and many different routines for the XC potential, depending on the different XC functionals, and the intxc option (xcden.F90, xchelu.F90, xcpbe.F90, xcpot.F90, xcpzca.F90, xcspol.F90, xctetr.F90, xcwign.F90, xcxalp.F90)

After the loop, scfcv.F90 computes the stress, by calling stress.F90 , and also eventually print density, potential, or other files.

### B.6. vtorho.F90

Subroutine vtorho.F90 (potential -v- to density -rho-, level 7) produces the density in a fixed potential, by summing all contributions of different k points and eventually different spins. Forces are recomputed after each pass in all k points. Parallelism is implemented at the level of concurrent treatment of each k-point separately, in vtorho.F90 .

### B.7. vtowfk.F90

Subroutine vtowfk (potential -v- to k-point wavefunctions, level 8) is called to improve the wavefunctions over all bands at a single k point at a time. It gives also the contributions of each band to kinetic energy and non-local energy. In the case of fixed occupancies, it gives the contribution of each k point to the density. Subspace diagonalization, and orthogonalisation is done within vtowfk, and might be time-consuming.

### B.8. cgwf.F90 and getghc.F90

Subroutine cgwf (Conjugate-gradient on the wavefunctions, level 9), runs the iterative optimization of wavefunction for a single band and k point, in a fixed potential. It start from an existing wavefunction, either in central memory or on a temporary file on disk, and refine it, finally writing in central memory or on another temporary file on disk. Deep within cgwf is a call to getghc (level 10), which computes <G|H|C> where |C> is the wavefunction. This subroutine is the guts of the method. Its time is presently dominated by fft calls (about 50-60%), with the next bottleneck being the nonlocal operator (20-35%).

You will find the code fairly well commented and may explore it further to get more details than provided above.

## C. Debugging, timing and statistics facilities

The abinit code has been equipped with a set of tools for the developers. These include:

1) The log file.
2) The prtvol input variable.
3) The status file.
4) The memory subroutine.
5) The time analysis backbone.
6) The statistics provided in the make.

As mentioned in the new_user_guide or in the abinit_help, there are two general files for output: the “output” file and the “log” file. When something goes wrong in the code, without causing the code to crash, the log file will mention the name of the routine where something went wrong, and what went wrong. Usually, corrective actions are suggested. The output of messages is handled thanks to wrtout.F90 , called when the message has been packed in a character string (usually called 'message'). When something has gone wrong, the exit is to be done by a call to the leave_new.F90 subroutine.

The use of the prtvol input variable in conjunction with the log file is the most important tool for debugging. As indicated by its name, prtvol controls the print volume in the output file and in the log file. When equal to 0, the information in the log file is kept at the minimum. When equal to 1, the information is already much more complete. Even much more flexibility is gained when prtvol is used with negative values. These negative values each refer to one the levels of the code (i.e. prtvol=-10 refer to debugging of getghc, prtvol=-7 to debugging of vtorho). When debugging some level through the use of the corresponding negative prtvol value, the amount of data written on the log file, coming from this level of the code, will increase dramatically. Moreover, after the first execution of the complete level, the code will automatically stop (except for the levels 1 and 3, that stop BEFORE entering the next level).

The status file is another important tool for debugging, especially because of the UNIX pecularity (when running from a script) that the outputs are not immediately written in a file, but kept in a buffer, unless this file is closed. When the code crashes (for example with a message “segmentation fault”), it is difficult to know at which place the segmentation fault happened, from the log file. The status file is a very short file that, depending on the value of the input parameter istatr, can be opened, rewound, written, and closed very frequently. This is done by calls to the status.F90 subroutine. Due to its frequent closing, it can indicates precisely where a crash just happened. ( Note : if the status file is situated on a disk that is “local” to the cpu where the job is run, the whole operation is usually less than 0.2 msec. On a remote disk (NFS), the operation is 10 times more consuming. These data may differ from machine to machine : on a Cray-T3E the I/O operations are relatively slow. In order not to cause troubles, in the default mode the value of istatr is relatively large, causing the file not to be often updated. On some machines and depending on the disk access, using a small value of istatr -under 5- will cause the code to crash)

The memory.F90 subroutine is a place where the memory space needed for the code is estimated, shortly after reading the input. The subroutine will immediately try to allocate as much as memory space as estimated, and send an error message if not possible (on the P6, this operation makes the job crash in case there is not enough memory, but it is not difficult to understand what is the problem, thanks to the status file). This memory estimation is hand-coded (this is very boring !). The precise description of the allocation in the most critical subroutines can constitute a help for the optimization of memory usage.

Another help for the optimisation is provided by the time analysis backbone. Many important routines are timed internally, thanks to two calls to the timer routine timepw.F90 (one call at the entrance, one call at the exit). A final call to the routine timanalys.F90 provide a detailed analysis of the repartition of the CPU and Wall clock time, in the critical subroutines, or in the different levels of the code. Thanks to this tool, it is rather obvious what parts of the code should be optimized, and also what is going wrong when the code is ported to a new machine.

The last feature useful for developing the code is provided by the statistics of the make command, in the directory ~abinit. This allows to make sure that no file is getting too big to be easily manipulated, and indicate when a file is to be splitted (see ~abinit/doc/developers/rules_coding).

Of course, it is important that adequate care is taken to implement these features in newly developed parts of the code. It is thus expected that the developer read the subroutines wrtout.F90, leave_new.F90, timepw.F90, and eventually timanalys.F90, status.F90, and memory.F90. It is advised also to read the subroutine getghc.F90 (the latter, for an idea of the usage of the prtvol=-level debugging option, there for prtvol=-10).

## D. Utility subroutines

Beyond the big main routines presented in section B, and the different routines for timing, debugging and statistics of section C, other routines in ~abinit/src may be worth to learn about…

There is a whole set of routines for the treatment of strings of characters (they should be described shortly in a next version): appdig.F90, fappnd.F90, inarray.F90, incomprs.F90, inread.F90, inreplsp.F90, inupper.F90, subchr.F90

Routines for numerical derivation and/or integration : ctrap.F90, der_int.F90

Some Numerical functions

1. besjm.F90 : half-integer bessel functions
2. derfc.F90 : complementary error function
3. invcb.F90 : fast computation of a series of inverse cubic roots
4. sincos.F90 : fast computation of a series of sine and cosine

Routines related to symmetries and brillouin zone (should be described) : chkgrp.F90, chkibz.F90, cnstti.F90, fixsym.F90, irrzg.F90, setsym.F90, strsym.F90, sygrad.F90, symatm.F90, symchk.F90, symdet.F90, symg.F90, symrhg.F90, symzat.F90

Vector operations :

1. norm.F90 : normalize a vector
2. normev.F90 : normalize a set of vectors, and fix the phases
3. fxphas.F90 : fix the phase of a vector
4. orthon.F90 : orthonormalize a set of vectors
5. projbd.F90 : orthogonalize one vector to a set of other vectors
6. sdirot.F90 : rotate a set of vectors by a unitary transformation

3×3 matrix inversion (integer and real) : mati3inv.F90, matr3inv.F90

Other (should be described) : clsopn.F90, fxphas.F90, hermit.F90, iseq.F90, isfile.F90, mkkin.F90, mkrdim.F90, prmat.F90, randac.F90, xredxcart.F90

## E. Libraries

As for the utility subroutines, the developer should be aware of the routines available from the libraries, and use them instead of coding something with the same purpose.

The Lapack library contains a matrix diagonalizer, zhpev.F90, that is needed many times in the code. Presently, this is the only entry point in the Lapack library. The Blas routines are used by Lapack, but are not directly called by ABINIT. Only the specific subset of Lapack and Blas, needed to support zhpev.F90, is present in ABINIT.

The Numerical Recipes library contains:

1. sorting routines (insort.F90, isort2.F90, sort2.F90)
2. a routine that computes the julian day number (julday.F90)
3. a function that returns a uniform random deviate between 0.0 and 1.0 (ran1.F90)
4. spline fitting routines (splfit.F90 and spline.F90)
5. (to be updated)