pepytools includes solvers for induced moments such that they can be used separately. However, pepytools does not have the ability to load the induced moments from a polarizable embedding calculation.
The following Fortran90 code snippet should be the minimum code to read the unformatted pe_induced_moments.bin file.
subroutine load_pe_indmom(n, moments)
implicit none
integer, intent(in) :: n
double precision, dimension(n,3), intent(out) :: moments
open(unit=20, file='pe_induced_moments.bin', form='unformatted', status='old')
rewind(20)
read(20) moments
close(20)
end subroutine
pepytools includes solvers for induced moments such that they can be used separately. However, pepytools does not have the ability to load the induced moments from a polarizable embedding calculation.
The following Fortran90 code snippet should be the minimum code to read the unformatted
pe_induced_moments.binfile.