SCMethods (SCM)

A Fortran library providing self-consistency methods in one simple container.

External Libraries

The SCM library depends upon the following libraries.

• STDLIB
• LAPACK
• BLAS

Methods (to be improved)

At the present state the library give access to the following methods:

method	real32	real64
linear_mixing	✅	✅
DIIS	✅	✅

Building and using

The project was built using the Fortran Package Manager.

To use SCMethods within your FPM project, add the following to your fpm.toml file:

[dependencies]
SCMethods = { git="https://github.com/SamueleGiuli/SCMethods.git" }

⚠️ Please note that currently the library cannot be built with the default compiler flags requested by fpm.
For GNU Fortran (the Fortran compiler of the GCC suite) you can use the

--flag "-ffree-line-length-none -fPIC -w -fallow-argument-mismatch -O3 -funroll-loops"

option after fpm build, fpm run, fpm test or you can setup your shell to remember the choosen flags as

export FPM_FFLAGS="-ffree-line-length-none -fPIC -w -fallow-argument-mismatch -O3 -funroll-loops"

for *nix shells,

$env:FPM_FFLAGS="-ffree-line-length-none -fPIC -w -fallow-argument-mismatch -O3 -funroll-loops"

for the PowerShell and

set FPM_FFLAGS="-ffree-line-length-none -fPIC -w -fallow-argument-mismatch -O3 -funroll-loops"

for the windows cmd prompt.

Authors and contributors

• Samuele Giuli

  • PhD student in Condensed Matter Physics @ SISSA, Trieste, Italy

• Gabriele Bellomia

  • Post-Doc in Condensed Matter Physics @ SISSA, Trieste, Italy

• Carlos Mejuto Zaera

  • Post-Doc in Condensed Matter Physics @ SISSA, Trieste, Italy