Commit dd02e2bb authored by Micael Oliveira's avatar Micael Oliveira

Merge branch 'fix_PCM' into 'develop'

Avoid to call pcm_update when this is not needed. See merge request !154
parents 6c1d36d8 067e075c
Pipeline #17832176 passed with stage
in 0 seconds
......@@ -1332,12 +1332,14 @@ contains
end if
!> PCM reaction field due to the electronic density
if (hm%pcm%run_pcm .and. pcm_update(hm%pcm,hm%current_time)) then
!> Generates the real-space PCM potential due to electrons during the SCF calculation.
if (hm%pcm%run_pcm) then
if(pcm_update(hm%pcm,hm%current_time)) then
!> Generates the real-space PCM potential due to electrons during the SCF calculation.
call pcm_calc_pot_rs(hm%pcm, ks%gr%mesh, v_h = pot)
! Calculating the PCM term renormalizing the sum of the single-particle energies
hm%energy%pcm_corr = dmf_dotp( ks%gr%fine%mesh, ks%calc%total_density, hm%pcm%v_e_rs + hm%pcm%v_n_rs )
end if
end if
if(ks%calc%calc_energy) then
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment