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Support for meta-GGA arrays in upf files added (that is: they are read but not yet used)

This commit is contained in:
Paolo Giannozzi 2023-12-07 17:07:38 +01:00
parent 1fb28d18b3
commit 1f69d38d20
4 changed files with 94 additions and 35 deletions
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14
Modules/read_pseudo.f90
View File

@ -44,7 +44,7 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
USE mp, ONLY: mp_bcast
USE mp_images, ONLY: intra_image_comm
USE io_global, ONLY: stdout, ionode, ionode_id
USE pseudo_types, ONLY: pseudo_upf, deallocate_pseudo_upf
USE pseudo_types, ONLY: pseudo_upf, reset_upf, deallocate_pseudo_upf
USE funct, ONLY: enforce_input_dft, set_dft_from_name, get_inlc
USE xc_lib, ONLY: xclib_get_id
USE radial_grids, ONLY: deallocate_radial_grid, nullify_radial_grid
@ -88,6 +88,8 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
END IF
!
DO nt = 1, ntyp
!
CALL reset_upf( upf(nt) )
!
! try first pseudo_dir_cur if set: in case of restart from file,
! this is where PP files should be located
@ -297,6 +299,7 @@ SUBROUTINE upf_bcast(upf, ionode, ionode_id, comm)
CALL mp_bcast (upf%has_gipaw, ionode_id, comm )
CALL mp_bcast (upf%paw_as_gipaw, ionode_id, comm )
CALL mp_bcast (upf%nlcc, ionode_id, comm )
CALL mp_bcast (upf%with_metagga_info, ionode_id, comm )
CALL mp_bcast (upf%dft, ionode_id, comm )
CALL mp_bcast (upf%zp, ionode_id, comm )
CALL mp_bcast (upf%etotps, ionode_id, comm )
@ -447,7 +450,14 @@ SUBROUTINE upf_bcast(upf, ionode, ionode_id, comm)
!
IF ( .not. ionode) ALLOCATE( upf%rho_at(upf%mesh) )
CALL mp_bcast (upf%rho_at,ionode_id,comm )
!
IF ( upf%with_metagga_info ) THEN
IF ( .not. ionode) ALLOCATE( upf%tau_core(upf%mesh) )
CALL mp_bcast (upf%tau_core,ionode_id,comm )
IF ( .not. ionode) ALLOCATE( upf%tau_atom(upf%mesh) )
CALL mp_bcast (upf%tau_atom,ionode_id,comm )
END IF
!
IF (upf%has_so) THEN
IF ( .NOT. ionode) THEN
ALLOCATE (upf%jchi(upf%nwfc))

80
upflib/pseudo_types.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2008 Quantum ESPRESSO group
! Copyright (C) 2002-2023 Quantum ESPRESSO Foundation
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -56,6 +56,7 @@ MODULE pseudo_types
LOGICAL :: is_gth ! .true. if Goedecker-Teter-Hutter
LOGICAL :: is_multiproj ! .true. if multiple projectors per l
! (for NC PP only; US-PP and PAW are assumed to be multi-projector)
LOGICAL :: with_metagga_info ! true if PP contains meta-GGA data
CHARACTER(LEN=25) :: dft ! Exch-Corr type
REAL(DP) :: zp ! z valence
REAL(DP) :: etotps ! total energy
@ -125,6 +126,10 @@ MODULE pseudo_types
! Analitycal coeffs cor small r expansion of qfunc (Vanderbilt's code)
REAL(DP), ALLOCATABLE :: qfcoef(:,:,:,:) ! qfcoef(nqf,0:2*lmax,nbeta,nbeta)
! coefficients for Q for |r|<r_L
!
! META-GGA variables (not yet implemented!)
REAL(DP), ALLOCATABLE :: tau_core(:)
REAL(DP), ALLOCATABLE :: tau_atom(:)
! All electron and pseudo wavefunction, pswfc differ from chi as they are
! one for each beta, not just some choosen for initial conditions
LOGICAL :: has_wfc ! if true, UPF contain AE and PS wfc for each beta
@ -198,6 +203,36 @@ CONTAINS
paw%augshape = ' '
END SUBROUTINE deallocate_paw_in_upf
!
SUBROUTINE deallocate_gipaw_in_upf ( upf )
TYPE( pseudo_upf ), INTENT(INOUT) :: upf
!
IF ( ALLOCATED ( upf%gipaw_core_orbital_n ) ) &
DEALLOCATE ( upf%gipaw_core_orbital_n )
IF ( ALLOCATED ( upf%gipaw_core_orbital_l ) ) &
DEALLOCATE ( upf%gipaw_core_orbital_l )
IF ( ALLOCATED ( upf%gipaw_core_orbital_el ) ) &
DEALLOCATE ( upf%gipaw_core_orbital_el )
IF ( ALLOCATED ( upf%gipaw_core_orbital ) ) &
DEALLOCATE ( upf%gipaw_core_orbital )
IF ( ALLOCATED ( upf%gipaw_vlocal_ae ) ) &
DEALLOCATE ( upf%gipaw_vlocal_ae )
IF ( ALLOCATED ( upf%gipaw_vlocal_ps ) ) &
DEALLOCATE ( upf%gipaw_vlocal_ps )
IF ( ALLOCATED ( upf%gipaw_wfs_el ) ) &
DEALLOCATE ( upf%gipaw_wfs_el )
IF ( ALLOCATED ( upf%gipaw_wfs_ll ) ) &
DEALLOCATE ( upf%gipaw_wfs_ll )
IF ( ALLOCATED ( upf%gipaw_wfs_ae ) ) &
DEALLOCATE ( upf%gipaw_wfs_ae )
IF ( ALLOCATED ( upf%gipaw_wfs_rcut ) ) &
DEALLOCATE ( upf%gipaw_wfs_rcut )
IF ( ALLOCATED ( upf%gipaw_wfs_rcutus ) ) &
DEALLOCATE ( upf%gipaw_wfs_rcutus )
IF ( ALLOCATED ( upf%gipaw_wfs_ps ) ) &
DEALLOCATE ( upf%gipaw_wfs_ps )
!
END SUBROUTINE deallocate_gipaw_in_upf
!
SUBROUTINE deallocate_pseudo_config(conf)
TYPE(pseudo_config),INTENT(INOUT) :: conf
IF ( ALLOCATED(conf%els) ) DEALLOCATE(conf%els)
@ -209,10 +244,10 @@ CONTAINS
IF ( ALLOCATED(conf%enls) ) DEALLOCATE(conf%enls)
END SUBROUTINE deallocate_pseudo_config
SUBROUTINE deallocate_pseudo_upf( upf )
!
TYPE( pseudo_upf ), INTENT(INOUT) :: upf
!
CALL deallocate_paw_in_upf( upf%paw )
IF( ALLOCATED( upf%els ) ) DEALLOCATE( upf%els )
IF( ALLOCATED( upf%lchi ) ) DEALLOCATE( upf%lchi )
@ -246,30 +281,18 @@ CONTAINS
IF( ALLOCATED( upf%qfcoef ) ) DEALLOCATE( upf%qfcoef )
IF( ALLOCATED( upf%chi ) ) DEALLOCATE( upf%chi )
IF( ALLOCATED( upf%rho_at ) ) DEALLOCATE( upf%rho_at )
IF ( ALLOCATED ( upf%gipaw_core_orbital_n ) ) &
DEALLOCATE ( upf%gipaw_core_orbital_n )
IF ( ALLOCATED ( upf%gipaw_core_orbital_l ) ) &
DEALLOCATE ( upf%gipaw_core_orbital_l )
IF ( ALLOCATED ( upf%gipaw_core_orbital_el ) ) &
DEALLOCATE ( upf%gipaw_core_orbital_el )
IF ( ALLOCATED ( upf%gipaw_core_orbital ) ) &
DEALLOCATE ( upf%gipaw_core_orbital )
IF ( ALLOCATED ( upf%gipaw_vlocal_ae ) ) &
DEALLOCATE ( upf%gipaw_vlocal_ae )
IF ( ALLOCATED ( upf%gipaw_vlocal_ps ) ) &
DEALLOCATE ( upf%gipaw_vlocal_ps )
IF ( ALLOCATED ( upf%gipaw_wfs_el ) ) &
DEALLOCATE ( upf%gipaw_wfs_el )
IF ( ALLOCATED ( upf%gipaw_wfs_ll ) ) &
DEALLOCATE ( upf%gipaw_wfs_ll )
IF ( ALLOCATED ( upf%gipaw_wfs_ae ) ) &
DEALLOCATE ( upf%gipaw_wfs_ae )
IF ( ALLOCATED ( upf%gipaw_wfs_rcut ) ) &
DEALLOCATE ( upf%gipaw_wfs_rcut )
IF ( ALLOCATED ( upf%gipaw_wfs_rcutus ) ) &
DEALLOCATE ( upf%gipaw_wfs_rcutus )
IF ( ALLOCATED ( upf%gipaw_wfs_ps ) ) &
DEALLOCATE ( upf%gipaw_wfs_ps )
IF( ALLOCATED( upf%tau_core ) ) DEALLOCATE( upf%tau_core )
IF( ALLOCATED( upf%tau_atom ) ) DEALLOCATE( upf%tau_atom )
!
CALL deallocate_gipaw_in_upf( upf )
!
CALL reset_upf ( upf)
!
END SUBROUTINE deallocate_pseudo_upf
SUBROUTINE reset_upf( upf )
!
TYPE( pseudo_upf ), INTENT(INOUT) :: upf
!
upf%tvanp = .false.
upf%tcoulombp = .false.
@ -301,10 +324,11 @@ CONTAINS
upf%tpawp = .false.
upf%has_gipaw = .false.
upf%paw_as_gipaw = .false.
upf%with_metagga_info = .false.
upf%gipaw_data_format = 0
upf%gipaw_ncore_orbitals = 0
upf%gipaw_wfs_nchannels = 0
END SUBROUTINE deallocate_pseudo_upf
END SUBROUTINE reset_upf
END MODULE pseudo_types

25
upflib/read_upf_new.f90
View File

@ -113,10 +113,13 @@ CONTAINS
CALL read_pp_full_wfc ( upf, ierr )
if ( ierr > 0 ) go to 10
!
allocate( upf%rho_at(1:upf%mesh) )
ALLOCATE( upf%rho_at(1:upf%mesh) )
CALL xmlr_readtag( capitalize_if_v2('pp_rhoatom'), &
upf%rho_at(1:upf%mesh) )
!
CALL read_pp_metagga ( upf, ierr)
if ( ierr > 0 ) go to 10
!
CALL read_pp_spinorb ( upf, ierr )
if ( ierr > 0 ) go to 10
!
@ -186,6 +189,7 @@ CONTAINS
CALL xmlr_readtag( 'has_gipaw', upf%has_gipaw )
CALL xmlr_readtag( 'paw_as_gipaw', upf%paw_as_gipaw)
CALL xmlr_readtag( 'core_correction', upf%nlcc)
CALL xmlr_readtag( 'with_metagga_info', upf%with_metagga_info )
CALL xmlr_readtag( 'total_psenergy', upf%etotps )
CALL xmlr_readtag( 'wfc_cutoff', upf%ecutwfc )
CALL xmlr_readtag( 'rho_cutoff', upf%ecutrho )
@ -225,6 +229,7 @@ CONTAINS
CALL get_attr ('has_gipaw', upf%has_gipaw)
CALL get_attr ('paw_as_gipaw', upf%paw_as_gipaw)
CALL get_attr ('core_correction', upf%nlcc)
CALL get_attr( 'with_metagga_info', upf%with_metagga_info )
CALL get_attr ('functional', upf%dft)
CALL get_attr ('z_valence', upf%zp)
CALL get_attr ('total_psenergy', upf%etotps)
@ -653,6 +658,24 @@ CONTAINS
END SUBROUTINE read_pp_full_wfc
!
!--------------------------------------------------------
SUBROUTINE read_pp_metagga ( upf, ierr )
!--------------------------------------------------------
!
IMPLICIT NONE
TYPE(pseudo_upf),INTENT(INOUT) :: upf ! the pseudo data
INTEGER, INTENT(INOUT) :: ierr
!
ierr = 0
if ( .NOT. upf%with_metagga_info ) RETURN
!
allocate ( upf%tau_core(upf%mesh) )
allocate ( upf%tau_atom(upf%mesh) )
CALL xmlr_readtag( capitalize_if_v2('pp_taumod'), upf%tau_core(:) )
CALL xmlr_readtag( capitalize_if_v2('pp_tauatom'), upf%tau_atom(:) )
!
END SUBROUTINE read_pp_metagga
!
!--------------------------------------------------------
SUBROUTINE read_pp_spinorb ( upf, ierr )
!--------------------------------------------------------
!

6
upflib/upfconv.f90
View File

@ -26,7 +26,7 @@ PROGRAM upfconv
! if available, core wavefunctions from GIPAW section
! - convert to CASINO tabulated format (obsolete?)
!
USE pseudo_types, ONLY : pseudo_upf, deallocate_pseudo_upf
USE pseudo_types, ONLY : pseudo_upf, reset_upf, deallocate_pseudo_upf
USE casino_pp, ONLY : conv_upf2casino, write_casino_tab
USE write_upf_new,ONLY : write_upf
!
@ -106,7 +106,9 @@ PROGRAM upfconv
STOP
END IF
WRITE(*,*) 'input file: ' // trim(filein), ', output file: ' // trim(fileout)
!
CALL reset_upf( upf )
!
CALL read_ps_new ( filein, upf, .false., ierr )
IF ( ierr > 0 ) THEN
WRITE(*,*) 'Cannot read file, stopping'