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More xml cleanup, cray workarounds, fix for a small error previosly introduced

This commit is contained in:
Paolo Giannozzi 2022-05-01 11:58:16 +02:00
parent b3efa66ce8
commit 754321ec01
2 changed files with 21 additions and 24 deletions
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38
Modules/qexsd_init.f90
View File

@ -70,29 +70,27 @@ CONTAINS
!
CHARACTER(27) :: subname="qexsd_init_convergence_info"
TYPE(scf_conv_type) :: scf_conv
TYPE(opt_conv_type),POINTER :: opt_conv
TYPE(opt_conv_type) :: opt_conv
!
NULLIFY(opt_conv)
call qes_init (scf_conv, "scf_conv", scf_has_converged, n_scf_steps, scf_error)
!
IF ( PRESENT(optimization_has_converged )) THEN
!
IF ( .NOT. PRESENT(n_opt_steps) ) CALL errore(subname,"n_opt_steps not present",10)
IF ( .NOT. PRESENT(grad_norm) ) CALL errore(subname,"grad_norm not present",10)
ALLOCATE ( opt_conv)
!
call qes_init (opt_conv, "opt_conv", optimization_has_converged, n_opt_steps, grad_norm)
call qes_init (obj, "convergence_info", scf_conv, opt_conv)
call qes_reset (scf_conv)
CALL qes_reset (opt_conv)
!
ELSE
!
call qes_init (obj, "convergence_info", scf_conv)
call qes_reset (scf_conv)
!
ENDIF
!
call qes_init (obj, "convergence_info", scf_conv, opt_conv)
!
call qes_reset (scf_conv)
IF (ASSOCIATED(opt_conv)) THEN
CALL qes_reset (opt_conv)
DEALLOCATE(opt_conv)
NULLIFY ( opt_conv)
END IF
!
END SUBROUTINE qexsd_init_convergence_info
!
!
@ -185,34 +183,34 @@ CONTAINS
TYPE(wyckoff_positions_type) :: wyckoff_pos
REAL(DP) :: new_alat
INTEGER,TARGET :: ibrav_tgt
INTEGER,POINTER :: ibrav_ptr
CHARACTER(LEN=256),POINTER :: use_alt_axes_
INTEGER,POINTER :: ibrav_ptr => null ()
CHARACTER(LEN=256),TARGET :: use_alt_axes
CHARACTER(LEN=256),POINTER :: use_alt_axes_ => null ()
!
! atomic positions
!
NULLIFY(use_alt_axes_, ibrav_ptr)
IF ( ibrav .ne. 0 ) THEN
ibrav_tgt = abs(ibrav)
ibrav_ptr => ibrav_tgt
use_alt_axes_ => use_alt_axes
SELECT CASE(ibrav)
CASE(-3)
use_alt_axes="b:a-b+c:-c"
use_alt_axes_ => use_alt_axes
CASE(-5)
use_alt_axes="3fold-111"
use_alt_axes_ => use_alt_axes
CASE(-9)
use_alt_axes="-b:a:c"
use_alt_axes_ => use_alt_axes
CASE (91)
ibrav_tgt = 9
use_alt_axes ="bcoA-type"
use_alt_axes_ => use_alt_axes
CASE(-12,-13)
use_alt_axes="unique-axis-b"
CASE default
NULLIFY (use_alt_axes_)
use_alt_axes_ => use_alt_axes
END SELECT
END IF
!
ALLOCATE(atom(nat))
DO ia = 1, nat
@ -1006,8 +1004,8 @@ CONTAINS
END DO
CALL qes_reset( starting_k_points_ )
DEALLOCATE (ks_objs,eigenvalues, occupations)
END SUBROUTINE qexsd_init_band_structure
!
END SUBROUTINE qexsd_init_band_structure
!
!---------------------------------------------------------------------------------------
SUBROUTINE qexsd_init_total_energy(obj, etot, eband, ehart, vtxc, etxc, ewald, degauss, demet, &

7
PW/src/pw_restart_new.f90
View File

@ -291,13 +291,12 @@ MODULE pw_restart_new
call qexsd_init_convergence_info(output_obj%convergence_info, &
SCF_HAS_CONVERGED = scf_has_converged, &
N_SCF_STEPS = n_scf_steps_, SCF_ERROR=scf_error/e2,&
OPTIMIZATION_HAS_CONVERGED = conv_ions, &
N_OPT_STEPS = n_opt_steps, GRAD_NORM = sumfor)
ELSE
call qexsd_init_convergence_info(output_obj%convergence_info, &
SCF_HAS_CONVERGED = scf_has_converged, &
OPTIMIZATION_HAS_CONVERGED = conv_ions, &
N_SCF_STEPS = n_scf_steps_, SCF_ERROR=scf_error/e2,&
N_OPT_STEPS = n_opt_steps, GRAD_NORM = sumfor)
N_SCF_STEPS = n_scf_steps_, SCF_ERROR=scf_error/e2)
END IF
output_obj%convergence_info_ispresent = .TRUE.
!
@ -496,7 +495,7 @@ MODULE pw_restart_new
CALL qexsd_init_dft (output_obj%dft, dft_name, hybrid_obj_opt, vdw_obj_opt, dftU_obj_opt)
CALL qes_reset(hybrid_obj_opt)
CALL qes_reset(vdw_obj_opt)
CALL qes_reset( dftU_obj_opt)
CALL qes_reset(dftU_obj_opt)
!
!-------------------------------------------------------------------------------
! ... PERIODIC BOUNDARY CONDITIONS