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Small bug in group velocities #74

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Merged
mesonepigreco merged 9 commits into from
Oct 18, 2023
Merged

Small bug in group velocities #74

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36d7eba
Small bug in group velocities
DjordjeDangic Jul 24, 2023
78afc81
Cleaning spectral_kappa
DjordjeDangic Aug 4, 2023
24c8546
Adding symmetrizetion of group velocities
DjordjeDangic Aug 24, 2023
ee15935
Merge branch 'SSCHAcode:master' into master
DjordjeDangic Aug 24, 2023
65e01ac
Added optional phase factor
DjordjeDangic Sep 5, 2023
905f905
Added functions to symmetrize dynamical matrices
DjordjeDangic Sep 25, 2023
9ed0e71
Transform of lineshapes included!
DjordjeDangic Sep 25, 2023
088f6bc
Wrong scaling factor in cartesian lineshapes!
DjordjeDangic Sep 26, 2023
3d55795
Some changes
DjordjeDangic Sep 26, 2023
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7 changes: 4 additions & 3 deletions FModules/get_lf.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -345,7 +345,7 @@ subroutine calculate_lineshapes_cartesian(irrqgrid, qgrid, weights, scatt_events
print*, 'Negative eigenvalue of dynamical matrix!'
w_neg_freqs = .True.
endif
print*, 'Interpolate frequency'
! print*, 'Interpolate frequency'
if(.not. w_neg_freqs) then
w_q = sqrt(w2_q)
self_energy(:,:,:) = complex(0.0_DP, 0.0_DP)
Expand All @@ -361,7 +361,7 @@ subroutine calculate_lineshapes_cartesian(irrqgrid, qgrid, weights, scatt_events
curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt)
curr_w(jqpt) = weights(prev_events + jqpt)
enddo
print*, 'Got grids'
! print*, 'Got grids'
call calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, &
nfc3, ne, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear(:,iqpt), T, &
energies, .not. parallelize, gaussian, classical, self_energy)
Expand Down Expand Up @@ -1315,8 +1315,9 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n
if(any(self_energy .ne. self_energy)) then
print*, 'NaN for jqpt', jqpt
endif
deallocate(intermediate)
deallocate(ifc3, d3, d3_pols, selfnrg)
deallocate(pols_k, pols_mk_mq, intermediate)
deallocate(pols_k, pols_mk_mq)
deallocate(pols_k2, pols_mk_mq2)
deallocate(kpt, mkpt)
deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq)
Expand Down
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