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Prettify
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@mkrack
mkrack committed Aug 5, 2021
1 parent f099a8f commit 254b392
Showing 1 changed file with 35 additions and 35 deletions.
70 changes: 35 additions & 35 deletions src/qs_scf.F
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Original file line number Diff line number Diff line change
Expand Up @@ -230,7 +230,7 @@ SUBROUTINE scf(qs_env, has_converged, total_scf_steps)
CALL get_qs_env(qs_env=qs_env, scf_env=scf_env)
ELSE
CALL qs_scf_env_initialize(qs_env, scf_env)
ENDIF
END IF

IF ((scf_control%density_guess .EQ. history_guess) .AND. (first_step_flag)) THEN
max_scf_tmp = scf_control%max_scf
Expand Down Expand Up @@ -411,7 +411,7 @@ SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop,
CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged)
DO ispin = 1, dft_control%nspins
CALL reassign_allocated_mos(mos(ispin)%mo_set, mos_last_converged(ispin)%mo_set)
ENDDO
END DO
IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
"COPIED mos_last_converged ---> mos"
END IF
Expand Down Expand Up @@ -463,8 +463,8 @@ SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop,
dft_control%surf_dip_correct_switch = .FALSE.
IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
"SURFACE DIPOLE CORRECTION switched off"
ENDIF
ENDIF
END IF
END IF
scf_loop: DO

CALL timeset(routineN//"_inner_loop", handle2)
Expand Down Expand Up @@ -571,11 +571,11 @@ SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop,
(dft_control%surf_dip_correct_switch)) THEN
DO ispin = 1, dft_control%nspins
CALL reassign_allocated_mos(mos_last_converged(ispin)%mo_set, mos(ispin)%mo_set)
ENDDO
END DO
IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
"COPIED mos ---> mos_last_converged"
ENDIF
ENDIF
END IF
END IF

IF (exit_outer_loop) EXIT scf_outer_loop

Expand Down Expand Up @@ -607,8 +607,8 @@ SUBROUTINE scf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop,
CPABORT("mo_coeff_b is not allocated") !fm->dbcsr
CALL copy_dbcsr_to_fm(mos(ispin)%mo_set%mo_coeff_b, & !fm->dbcsr
mos(ispin)%mo_set%mo_coeff) !fm -> dbcsr
ENDIF !fm->dbcsr
ENDDO !fm -> dbcsr
END IF !fm->dbcsr
END DO !fm -> dbcsr

CALL cp_rm_iter_level(logger%iter_info, level_name="QS_SCF")
CALL timestop(handle)
Expand Down Expand Up @@ -660,16 +660,16 @@ SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
DO ispin = 1, SIZE(mos) !fm->dbcsr
IF (mos(1)%mo_set%use_mo_coeff_b) THEN !fm->dbcsr
CALL copy_dbcsr_to_fm(mos(ispin)%mo_set%mo_coeff_b, mos(ispin)%mo_set%mo_coeff) !fm->dbcsr
ENDIF !fm->dbcsr
ENDDO !fm->dbcsr
END IF !fm->dbcsr
END DO !fm->dbcsr

! this just guarantees that all mo_occupations match the eigenvalues, if smear
DO ispin = 1, dft_control%nspins
! do not reset mo_occupations if the maximum overlap method is in use
IF (.NOT. scf_control%diagonalization%mom) &
CALL set_mo_occupation(mo_set=mos(ispin)%mo_set, &
smear=scf_control%smear)
ENDDO
END DO

SELECT CASE (scf_env%method)
CASE DEFAULT
Expand Down Expand Up @@ -742,13 +742,13 @@ SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
CALL make_basis_simple(mo_coeff, nmo)
ELSE
CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
ENDIF
ENDDO
ENDIF
ENDIF
END IF
END DO
END IF
END IF
ELSE
! dont need any dirty trick for the numerically stable irac algorithm.
ENDIF
END IF
IF (.NOT. ASSOCIATED(scf_env%qs_ot_env)) THEN
Expand All @@ -771,7 +771,7 @@ SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
"activate the OT%ROTATION keyword!")
ELSE
scf_env%qs_ot_env(:)%restricted = .FALSE.
ENDIF
END IF
! this will rotate the MOs to be eigen states, which is not compatible with rotation
! e.g. mo_derivs here do not yet include potentially different occupations numbers
Expand Down Expand Up @@ -800,7 +800,7 @@ SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
NULLIFY (orthogonality_metric)
ELSE
orthogonality_metric => matrix_s(1)%matrix
ENDIF
END IF
IF (.NOT. reuse_precond) &
CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
Expand All @@ -821,35 +821,35 @@ SUBROUTINE init_scf_loop(scf_env, qs_env, scf_section)
DO ispin = 1, SIZE(scf_env%qs_ot_env)
CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
scf_env%ot_preconditioner(ispin)%preconditioner)
ENDDO
END DO
CASE (ot_precond_s_inverse, ot_precond_full_single)
DO ispin = 1, SIZE(scf_env%qs_ot_env)
CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
scf_env%ot_preconditioner(1)%preconditioner)
ENDDO
END DO
CASE DEFAULT
DO ispin = 1, SIZE(scf_env%qs_ot_env)
CALL qs_ot_new_preconditioner(scf_env%qs_ot_env(ispin), &
scf_env%ot_preconditioner(1)%preconditioner)
ENDDO
END DO
END SELECT
ENDIF
END IF
! if we have non-uniform occupations we should be using rotation
do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
DO ispin = 1, SIZE(mos)
IF (.NOT. mos(ispin)%mo_set%uniform_occupation) THEN
CPASSERT(do_rotation)
ENDIF
ENDDO
END IF
END DO
END SELECT
! another safety check
IF (dft_control%low_spin_roks) THEN
CPASSERT(scf_env%method == ot_method_nr)
do_rotation = scf_env%qs_ot_env(1)%settings%do_rotation
CPASSERT(do_rotation)
ENDIF
END IF
CALL timestop(handle)
Expand All @@ -875,14 +875,14 @@ SUBROUTINE scf_env_cleanup(scf_env)
CPASSERT(ASSOCIATED(scf_env))
CPASSERT(scf_env%ref_count > 0)
! *** Release SCF work storage ***
! Release SCF work storage
IF (ASSOCIATED(scf_env%scf_work1)) THEN
DO ispin = 1, SIZE(scf_env%scf_work1)
CALL cp_fm_release(scf_env%scf_work1(ispin)%matrix)
ENDDO
END DO
DEALLOCATE (scf_env%scf_work1)
ENDIF
END IF
IF (ASSOCIATED(scf_env%scf_work2)) CALL cp_fm_release(scf_env%scf_work2)
IF (ASSOCIATED(scf_env%ortho)) CALL cp_fm_release(scf_env%ortho)
IF (ASSOCIATED(scf_env%ortho_m1)) CALL cp_fm_release(scf_env%ortho_m1)
Expand All @@ -905,7 +905,7 @@ SUBROUTINE scf_env_cleanup(scf_env)
CALL dbcsr_deallocate_matrix_set(scf_env%p_delta)
END IF
! *** method dependent cleanup
! Method dependent cleanup
SELECT CASE (scf_env%method)
CASE (ot_method_nr)
!
Expand All @@ -926,20 +926,20 @@ SUBROUTINE scf_env_cleanup(scf_env)
IF (ASSOCIATED(scf_env%outer_scf%variables)) THEN
DEALLOCATE (scf_env%outer_scf%variables)
ENDIF
END IF
IF (ASSOCIATED(scf_env%outer_scf%count)) THEN
DEALLOCATE (scf_env%outer_scf%count)
ENDIF
END IF
IF (ASSOCIATED(scf_env%outer_scf%gradient)) THEN
DEALLOCATE (scf_env%outer_scf%gradient)
ENDIF
END IF
IF (ASSOCIATED(scf_env%outer_scf%energy)) THEN
DEALLOCATE (scf_env%outer_scf%energy)
ENDIF
END IF
IF (ASSOCIATED(scf_env%outer_scf%inv_jacobian) .AND. &
scf_env%outer_scf%deallocate_jacobian) THEN
DEALLOCATE (scf_env%outer_scf%inv_jacobian)
ENDIF
END IF
CALL timestop(handle)
Expand Down

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