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bugfix dipole accumulation for multiple excitations

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BelizSertcan 2026-01-07 17:00:26 +01:00 • committed by Ole Schütt
parent 1f1a7a2a43
commit c162b90cfe
1 changed files with 3 additions and 2 deletions
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5
src/rixs_methods.F
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@ -267,8 +267,6 @@ CONTAINS
ALLOCATE (core_evects(nspins), state_gs_coeffs(nspins))
ALLOCATE (dip_block(1, nspins), mu_i0(4, nvirt), mu_if(4, nvirt, nstates), w_i0(nvirt), w_if(nstates))
mu_i0 = 0.0_dp
mu_if = 0.0_dp
w_if(:) = valence_state%evals(:)*evolt
ALLOCATE (i_dip_0(nspins))
ALLOCATE (dip_f(nspins), i_dip_f(nspins))
@ -289,6 +287,9 @@ CONTAINS
current_state%at_index, " of kind ", TRIM(current_state%at_symbol)
END IF
mu_i0 = 0.0_dp
mu_if = 0.0_dp
IF (do_sg) THEN ! singlet
target_ex_coeffs => current_state%sg_coeffs
w_i0(:) = current_state%sg_evals(:)*evolt