Bug in dym2feffinp

[rafaelpap]

If the dym file is of type 3, the dipole derivatives are read but not written after printing the block dynamical matrix. This renders the created feff.dym file unusable.

I believe that adding something like this solves the problem:

`*** /usr/local/feff10-10.0.0/src/DMDW/m_dmdw.f90.ORIG 2022-04-03 10:58:24.219007337 +0200 --- /usr/local/feff10-10.0.0/src/DMDW/m_dmdw.f90 2022-04-03 11:18:50.495637646 +0200

---

* 2537,2542 ** --- 2537,2559 ---- end do end do

• ! Added by RRP to write the dipole derivatives for IR spectrum
• if ( dym_In%Type .eq. 3 ) then
• ! Empty separator line
• write(IO_dym,fmt='(a)') ''
• ! Read the dipole derivatives and store in the right order
• ! This order should allow us to use the dip. derivs directly as Lanczos seed.
• do iAt=1,dym_In%nAt
• do ip=1,3
• write(IO_dym,fmt='(3e14.6)') (dym_In%Dip_Der(jq,Swap(iAt),ip),jq=1,3)
• end do
• end do
• end if

• ! Added by FDV to write the cell vectors, if we have the right dym type if ( dym_In%Type == 4 ) then `

[rafaelpap]

Could you please comment on this topic?