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Merge branch 'myqe' into 'develop' 

Yet another small step towards XML I/O cleanup

See merge request QEF/q-e!509
This commit is contained in:
giannozz 2019-06-27 19:17:28 +00:00
parent 922669db0b d02de70a26
commit b464b303ca
3 changed files with 42 additions and 119 deletions
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21
Modules/qexsd_copy.f90
View File

@ -88,8 +88,8 @@ CONTAINS
ELSE IF ( band_structure%nbnd_up_ispresent .AND. band_structure%nbnd_dw_ispresent) THEN
nbnd = ( band_structure%nbnd_up + band_structure%nbnd_dw )
ELSE
CALL errore('init_vars_from_schema: check xml file !!', &
'nbnd or nbnd_up+nbnd_dw are missing in band_structure element', 1)
CALL errore('qexsd_copy_band_structure', &
'nbnd or nbnd_up+nbnd_dw missing in xml file', 1)
END IF
lsda = band_structure%lsda
IF ( lsda ) THEN
@ -475,6 +475,8 @@ CONTAINS
isk, natomwfc, nbnd_up, nbnd_dw, nelec, wk, wg, ef, ef_up, ef_dw, et )
!------------------------------------------------------------------------
!
! IMPORTANT NOTICE: IN LSDA CASE CONVERTS TO "PWSCF" LOGIC for k-points
!
USE qes_types_module, ONLY : band_structure_type
!
IMPLICIT NONE
@ -489,6 +491,14 @@ CONTAINS
lsda = band_struct_obj%lsda
nkstot = band_struct_obj%nks
IF ( lsda) THEN
! FIXME: make this consistent with qexsd_copy_dim
IF (band_struct_obj%nbnd_ispresent) THEN
nbnd = band_struct_obj%nbnd / 2
ELSE IF ( band_struct_obj%nbnd_up_ispresent .AND. band_struct_obj%nbnd_dw_ispresent ) THEN
nbnd = (band_struct_obj%nbnd_up + band_struct_obj%nbnd_dw)/2
ELSE
CALL errore ('qexsd_copy_band_structure: ','both nbnd and nbnd_up+nbnd_dw missing', 1)
END IF
nkstot = nkstot * 2
isk(1:nkstot/2) = 1
isk(nkstot/2+1:nkstot) = 2
@ -497,7 +507,6 @@ CONTAINS
END IF
!
nelec = band_struct_obj%nelec
nbnd = band_struct_obj%nbnd
natomwfc = band_struct_obj%num_of_atomic_wfc
IF ( band_struct_obj%fermi_energy_ispresent) THEN
ef = band_struct_obj%fermi_energy
@ -512,7 +521,7 @@ CONTAINS
ef_up = 0.d0
ef_dw = 0.d0
END IF
DO ik =1, band_struct_obj%ndim_ks_energies
IF ( band_struct_obj%lsda) THEN
IF ( band_struct_obj%nbnd_up_ispresent .AND. band_struct_obj%nbnd_dw_ispresent) THEN
nbnd_up = band_struct_obj%nbnd_up
@ -527,6 +536,10 @@ CONTAINS
nbnd_up = band_struct_obj%ks_energies(ik)%eigenvalues%size/2
nbnd_dw = band_struct_obj%ks_energies(ik)%eigenvalues%size/2
END IF
END IF
!
DO ik =1, band_struct_obj%ndim_ks_energies
IF ( band_struct_obj%lsda) THEN
wk(ik) = band_struct_obj%ks_energies(ik)%k_point%weight
wk( ik + band_struct_obj%ndim_ks_energies ) = wk(ik)
et(1:nbnd_up,ik) = band_struct_obj%ks_energies(ik)%eigenvalues%vector(1:nbnd_up)

96
PW/src/pw_restart_new.f90
View File

@ -41,8 +41,7 @@ MODULE pw_restart_new
PUBLIC :: pw_write_schema, pw_write_binaries, pw_read_schema, &
read_collected_to_evc
PUBLIC :: readschema_ef, readschema_magnetization, &
readschema_occupations, readschema_brillouin_zone, &
readschema_band_structure
readschema_occupations, readschema_brillouin_zone
!
CONTAINS
!------------------------------------------------------------------------
@ -1130,7 +1129,6 @@ MODULE pw_restart_new
USE fixed_occ, ONLY : tfixed_occ, f_inp
USE ktetra, ONLY : ntetra, tetra_type
USE klist, ONLY : ltetra, lgauss, ngauss, degauss, smearing
USE electrons_base, ONLY : nupdwn
USE wvfct, ONLY : nbnd
USE input_parameters, ONLY : input_parameters_occupations => occupations
USE qes_types_module, ONLY : input_type, band_structure_type
@ -1140,19 +1138,6 @@ MODULE pw_restart_new
TYPE ( band_structure_type ),INTENT(IN) :: band_struct_obj
INTEGER :: ispin, nk1, nk2, nk3, aux_dim1, aux_dim2
!
lsda= band_struct_obj%lsda
nbnd = band_struct_obj%nbnd
IF ( band_struct_obj%nbnd_up_ispresent ) nupdwn(1) = band_struct_obj%nbnd_up
IF ( band_struct_obj%nbnd_dw_ispresent ) nupdwn(2) = band_struct_obj%nbnd_dw
IF ( lsda ) THEN
nspin = 2
nbnd = nbnd / 2
ELSE IF ( band_struct_obj%noncolin) THEN
nspin = 4
ELSE
nspin = 1
END IF
!
lgauss = .FALSE.
ltetra = .FALSE.
tetra_type = 0
@ -1200,85 +1185,6 @@ MODULE pw_restart_new
END IF
!
END SUBROUTINE readschema_occupations
!
!------------------------------------------------------------------------
SUBROUTINE readschema_band_structure( band_struct_obj )
!------------------------------------------------------------------------
!
USE constants, ONLY : e2
USE basis, ONLY : natomwfc
USE lsda_mod, ONLY : lsda, isk
USE klist, ONLY : nkstot, wk, nelec
USE wvfct, ONLY : et, wg, nbnd
USE ener, ONLY : ef, ef_up, ef_dw
USE qes_types_module, ONLY : band_structure_type
!
IMPLICIT NONE
TYPE ( band_structure_type) :: band_struct_obj
INTEGER :: ik, nbnd_, nbnd_up_, nbnd_dw_
!
!! left here to write bw compatible xml
lsda = band_struct_obj%lsda
nkstot = band_struct_obj%nks
IF ( lsda) THEN
IF (band_struct_obj%nbnd_ispresent) THEN
nbnd = band_struct_obj%nbnd / 2
ELSE IF ( band_struct_obj%nbnd_up_ispresent .AND. band_struct_obj%nbnd_dw_ispresent ) THEN
nbnd = (band_struct_obj%nbnd_up + band_struct_obj%nbnd_dw)/2
ELSE
CALL errore ('init_vars_from_schema: ','band_structure xml element nbnd and nbnd_up+nbnd_dw missing', 1)
END IF
nkstot = nkstot * 2
isk(1:nkstot/2) = 1
isk(nkstot/2+1:nkstot) = 2
ELSE
isk(1:nkstot) = 1
END IF
!
nelec = band_struct_obj%nelec
natomwfc = band_struct_obj%num_of_atomic_wfc
IF ( band_struct_obj%fermi_energy_ispresent) THEN
ef = band_struct_obj%fermi_energy*e2
ELSE IF ( band_struct_obj%two_fermi_energies_ispresent ) THEN
ef = 0.d0
ef_up = band_struct_obj%two_fermi_energies(1)*e2
ef_dw = band_struct_obj%two_fermi_energies(2)*e2
ELSE
ef = 0.d0
ef_up = 0.d0
ef_dw = 0.d0
END IF
DO ik =1, band_struct_obj%ndim_ks_energies
IF ( band_struct_obj%lsda) THEN
IF ( band_struct_obj%nbnd_up_ispresent .AND. band_struct_obj%nbnd_dw_ispresent) THEN
nbnd_up_ = band_struct_obj%nbnd_up
nbnd_dw_ = band_struct_obj%nbnd_dw
ELSE IF ( band_struct_obj%nbnd_up_ispresent ) THEN
nbnd_up_ = band_struct_obj%nbnd_up
nbnd_dw_ = band_struct_obj%ks_energies(ik)%eigenvalues%size - nbnd_up_
ELSE IF ( band_struct_obj%nbnd_dw_ispresent ) THEN
nbnd_dw_ = band_struct_obj%nbnd_dw
nbnd_up_ = band_struct_obj%ks_energies(ik)%eigenvalues%size - nbnd_dw_
ELSE
nbnd_up_ = band_struct_obj%ks_energies(ik)%eigenvalues%size/2
nbnd_dw_ = band_struct_obj%ks_energies(ik)%eigenvalues%size/2
END IF
wk(ik) = band_struct_obj%ks_energies(ik)%k_point%weight
wk( ik + band_struct_obj%ndim_ks_energies ) = wk(ik)
et(1:nbnd_up_,ik) = band_struct_obj%ks_energies(ik)%eigenvalues%vector(1:nbnd_up_)*e2
et(1:nbnd_dw_,ik+band_struct_obj%ndim_ks_energies) = &
band_struct_obj%ks_energies(ik)%eigenvalues%vector(nbnd_up_+1:nbnd_up_+nbnd_dw_)*e2
wg(1:nbnd_up_,ik) = band_struct_obj%ks_energies(ik)%occupations%vector(1:nbnd_up_)*wk(ik)
wg(1:nbnd_dw_,ik+band_struct_obj%ndim_ks_energies) = &
band_struct_obj%ks_energies(ik)%occupations%vector(nbnd_up_+1:nbnd_up_+nbnd_dw_)*wk(ik)
ELSE
wk(ik) = band_struct_obj%ks_energies(ik)%k_point%weight
nbnd_ = band_struct_obj%ks_energies(ik)%eigenvalues%size
et (1:nbnd_,ik) = band_struct_obj%ks_energies(ik)%eigenvalues%vector(1:nbnd_)*e2
wg (1:nbnd_,ik) = band_struct_obj%ks_energies(ik)%occupations%vector(1:nbnd_)*wk(ik)
END IF
END DO
END SUBROUTINE readschema_band_structure
!
!------------------------------------------------------------------------
SUBROUTINE read_collected_to_evc( dirname )

20
PW/src/read_file_new.f90
View File

@ -105,6 +105,7 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
USE force_mod, ONLY : force
USE klist, ONLY : nks, nkstot, nelec, wk
USE ener, ONLY : ef, ef_up, ef_dw
USE electrons_base, ONLY : nupdwn
USE wvfct, ONLY : npwx, nbnd, et, wg
USE extfield, ONLY : forcefield, forcegate, tefield, dipfield, &
edir, emaxpos, eopreg, eamp, el_dipole, ion_dipole, gate, zgate, &
@ -138,8 +139,7 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
!
USE pw_restart_new, ONLY : pw_read_schema, &
readschema_magnetization, &
readschema_occupations, readschema_brillouin_zone, &
readschema_band_structure
readschema_occupations, readschema_brillouin_zone
USE qes_types_module,ONLY : output_type, parallel_info_type, &
general_info_type, input_type
USE qes_libs_module, ONLY : qes_reset
@ -147,7 +147,7 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
qexsd_copy_dim, qexsd_copy_atomic_species, &
qexsd_copy_atomic_structure, qexsd_copy_symmetry, &
qexsd_copy_basis_set, qexsd_copy_algorithmic_info,&
qexsd_copy_dft, qexsd_copy_efield
qexsd_copy_dft, qexsd_copy_efield, qexsd_copy_band_structure
#if defined(__BEOWULF)
USE qes_bcast_module,ONLY : qes_bcast
@ -158,7 +158,7 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
IMPLICIT NONE
LOGICAL, INTENT(OUT) :: wfc_is_collected
!
INTEGER :: i, is, ik, nbnd_up, nbnd_dw, ierr, dum1,dum2,dum3
INTEGER :: i, is, ik, ierr, dum1,dum2,dum3
LOGICAL :: magnetic_sym, lvalid_input
CHARACTER(LEN=20) :: dft_name, vdw_corr
REAL(dp) :: exx_fraction, screening_parameter
@ -262,15 +262,19 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
CALL start_exx ()
END IF
!! Band structure section
!!CALL qexsd_copy_band_structure( output_obj%band_structure, lsda, &
!! nkstot, isk, natomwfc, nbnd_up, nbnd_dw, nelec, wk, wg, &
!! ef, ef_up, ef_dw, et )
CALL qexsd_copy_band_structure( output_obj%band_structure, lsda, &
nkstot, isk, natomwfc, nupdwn(1), nupdwn(2), nelec, wk, wg, &
ef, ef_up, ef_dw, et )
! convert to Ry
ef = ef*e2
ef_up = ef_up*e2
ef_dw = ef_dw*e2
et(:,:) = et(:,:)*e2
!!
CALL readschema_magnetization ( output_obj%band_structure, &
output_obj%magnetization )
CALL readschema_occupations( output_obj%band_structure )
CALL readschema_brillouin_zone( output_obj%band_structure )
CALL readschema_band_structure( output_obj%band_structure )
!! Symmetry section
IF ( lvalid_input ) THEN
CALL qexsd_copy_symmetry ( output_obj%symmetries, &