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Improve TDDFPT output for MD and state following (#3302)

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Juerg Hutter 2024-03-06 19:14:54 +01:00 • committed by GitHub
parent 0833382a82
commit dca71f4cda
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GPG key ID: B5690EEEBB952194
4 changed files with 7 additions and 9 deletions
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1
src/excited_states.F
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@ -139,6 +139,7 @@ CONTAINS
IF (unit_nr > 0) THEN
WRITE (unit_nr, '(T2,A,A,A,A,A)') "!", REPEAT("-", 27), &
" Excited State Energy ", REPEAT("-", 28), "!"
WRITE (unit_nr, '(T2,A,T75,I6)') "Results for Excited State Nr.", ABS(ex_env%state)
WRITE (unit_nr, '(T2,A,T65,F16.10)') "Excitation Energy [Hartree] ", ex_env%evalue
WRITE (unit_nr, '(T2,A,T65,F16.10)') "Total Energy [Hartree]", energy%total
END IF

1
src/min_basis_set.F
View file

@ -108,6 +108,7 @@ CONTAINS
CALL init_interaction_radii_orb_basis(refbasis, dft_control%qs_control%eps_pgf_orb)
CALL add_basis_set_to_container(qs_kind%basis_sets, refbasis, btype)
END IF
CALL get_qs_kind(qs_kind=qs_kind, basis_set=refbasis, basis_type=btype)
END IF
IF (unit_nr > 0) THEN
CALL get_gto_basis_set(refbasis, name=bname, nsgf=nsgf)

5
src/qs_scf_output.F
View file

@ -774,11 +774,6 @@ CONTAINS
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
"Mulliken restraint energy: ", energy%mulliken
END IF
IF (qs_env%excited_state) THEN
IF (energy%excited_state /= 0.0_dp) &
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
"Excited State energy: ", energy%excited_state
END IF
IF (dft_control%qs_control%semi_empirical) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Total energy [eV]: ", energy%total*evolt

9
src/qs_tddfpt2_methods.F
View file

@ -242,10 +242,6 @@ CONTAINS
NULLIFY (gs_mos)
CALL tddfpt_init_mos(qs_env, gs_mos, log_unit)
CALL cp_print_key_finished_output(log_unit, &
logger, &
tddfpt_print_section, &
"PROGRAM_BANNER")
! obtain corrected KS-matrix
CALL tddfpt_oecorr(qs_env, gs_mos, matrix_ks_oep)
@ -491,6 +487,11 @@ CONTAINS
CALL cp_fm_release(evects)
CALL cp_fm_release(S_evects)
CALL cp_print_key_finished_output(log_unit, &
logger, &
tddfpt_print_section, &
"PROGRAM_BANNER")
DEALLOCATE (evals, ostrength)
IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN