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|
!
! Copyright (C) 2008-2012 Quantum ESPRESSO group
! 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,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!=----------------------------------------------------------------------------=!
MODULE write_upf_v2_module
!=----------------------------------------------------------------------------=!
! this module handles the writing of pseudopotential data
! ... declare modules
USE kinds, ONLY: DP
USE pseudo_types, ONLY: pseudo_upf
USE radial_grids, ONLY: radial_grid_type
USE iotk_module
!
IMPLICIT NONE
!
PRIVATE
PUBLIC :: write_upf_v2, pseudo_config, deallocate_pseudo_config
TYPE pseudo_config
INTEGER :: nwfs
CHARACTER(len=32) :: pseud
CHARACTER(len=2),POINTER :: els(:) !=> null() ! label
INTEGER,POINTER :: nns(:) !=> null() ! n
INTEGER,POINTER :: lls(:) !=> null() ! l
REAL(DP),POINTER :: ocs(:) !=> null() ! occupation
REAL(DP),POINTER :: rcut(:) !=> null() ! NC cutoff radius
REAL(DP),POINTER :: rcutus(:) !=> null() ! US cutoff radius
REAL(DP),POINTER :: enls(:) !=> null() ! energy
END TYPE pseudo_config
CONTAINS
!-------------------------------+
SUBROUTINE write_upf_v2(u, upf, conf, u_input)
!----------------------------+
! Write pseudopotential in UPF format version 2, uses iotk
!
IMPLICIT NONE
INTEGER,INTENT(IN) :: u ! unit for writing
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
! optional: configuration used to generate the pseudopotential
TYPE(pseudo_config),OPTIONAL,INTENT(IN) :: conf
! optional: unit pointing to input file containing generation data
INTEGER, OPTIONAL, INTENT(IN) :: u_input
!
CHARACTER(len=iotk_attlenx) :: attr
!
! Initialize the file
CALL iotk_write_attr(attr, 'version', TRIM(upf%nv), first=.true.)
CALL iotk_open_write(u, attr=attr, root='UPF', skip_head=.true.)
!
! Write human-readable header
CALL write_info(u, upf, conf, u_input)
! Write machine-readable header
CALL write_header(u, upf)
! Write radial grid mesh
CALL write_mesh(u, upf)
! Write non-linear core correction charge
IF(upf%nlcc) CALL iotk_write_dat(u, 'PP_NLCC', upf%rho_atc, columns=4)
! Write local potential
IF(.not. upf%tcoulombp) THEN
CALL iotk_write_dat(u, 'PP_LOCAL', upf%vloc, columns=4)
ELSE
CALL iotk_write_attr(attr, 'type', '1/r', first=.true.)
CALL iotk_write_attr(attr, 'comment', 'Coulomb 1/r potential')
CALL iotk_write_empty(u, 'PP_NLCC', attr=attr)
ENDIF
! Write potentials in semilocal form (if existing)
IF ( upf%typ == "SL" ) CALL write_semilocal(u, upf)
! Write nonlocal components: projectors, augmentation, hamiltonian elements
CALL write_nonlocal(u, upf)
! Write initial pseudo wavefunctions
! (usually only wfcs with occupancy > 0)
CALL write_pswfc(u, upf)
! If included, write all-electron and pseudo wavefunctions
CALL write_full_wfc(u, upf)
! Write valence atomic density (used for initial density)
CALL iotk_write_dat(u, 'PP_RHOATOM', upf%rho_at, columns=4)
! Write additional info for full-relativistic calculation
CALL write_spin_orb(u, upf)
! Write additional data for PAW (All-electron charge, wavefunctions, vloc..)
CALL write_paw(u, upf)
! Write additional data for GIPAW reconstruction
CALL write_gipaw(u, upf)
!
! Close the file (not the unit!)
CALL iotk_close_write(u)
CONTAINS
!
SUBROUTINE write_info(u, upf, conf, u_input)
! Write human-readable header
! The header is written directly, not via iotk
IMPLICIT NONE
INTEGER,INTENT(IN) :: u ! i/o unit: write to unit u
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
! optional: configuration used to generate the pseudopotential
TYPE(pseudo_config),OPTIONAL,INTENT(IN) :: conf
INTEGER, OPTIONAL, INTENT(IN) :: u_input ! read input data from u_input
!
INTEGER :: nb ! aux counter
INTEGER :: ierr ! /= 0 if something went wrong
CHARACTER(len=256) :: line
LOGICAL :: opnd
!
CALL iotk_write_begin(u,'PP_INFO')
!
WRITE(u, '(4x,a)', err=100) TRIM(CHECK(upf%generated))
WRITE(u, '(4x,a)', err=100) &
'Author: '//TRIM(CHECK(upf%author))
WRITE(u, '(4x,a)', err=100) &
'Generation date: '//TRIM(CHECK(upf%date))
WRITE(u, '(4x,a)', err=100) &
'Pseudopotential type: '//TRIM(CHECK(upf%typ))
WRITE(u, '(4x,a)', err=100) &
'Element: '//TRIM(CHECK(upf%psd))
WRITE(u, '(4x,a)', err=100) &
'Functional: '//TRIM(CHECK(upf%dft))
WRITE(u,'()')
!
! Cutoff Information
WRITE(u, '(4x,a,f5.0,a)') &
'Suggested minimum cutoff for wavefunctions:',upf%ecutwfc,' Ry'
WRITE(u, '(4x,a,f5.0,a)') &
'Suggested minimum cutoff for charge density:',&
upf%ecutrho,' Ry'
!
! Write relativistic information
IF (TRIM(upf%rel)=='full') THEN
WRITE(u, '(4x,a)', err=100) &
"The Pseudo was generated with a Fully-Relativistic Calculation"
ELSE IF (TRIM(upf%rel)=='scalar') THEN
WRITE(u, '(4x,a)', err=100) &
"The Pseudo was generated with a Scalar-Relativistic Calculation"
ELSE
WRITE(u, '(4x,a)', err=100) &
"The Pseudo was generated with a Non-Relativistic Calculation"
ENDIF
!
! Write local potential information
IF (upf%lloc >= 0 ) THEN
WRITE(u, '(4x,a,i3,f9.4)', err=100) &
"L component and cutoff radius for Local Potential:", upf%lloc, upf%rcloc
ELSE IF (upf%lloc == -1 ) THEN
WRITE(u, '(4x,a,f9.4)', err=100) &
"Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:", upf%rcloc
ELSE IF (upf%lloc == -2 ) THEN
WRITE(u, '(4x,a,f9.4)', err=100) &
"Local Potential according to Troullier-Martins recipe, cutoff radius:", upf%rcloc
ELSE
WRITE(u, '(4x,a,i3,f9.4)', err=100) &
"Local Potential: unknown format, L component and cutoff radius:",upf%lloc, upf%rcloc
ENDIF
!
IF (upf%has_so) &
WRITE(u, '(4x,a,i3,f9.4)', err=100) &
"Pseudopotential contains additional information for spin-orbit calculations."
IF (upf%has_gipaw) &
WRITE(u, '(4x,a,i3,f9.4)', err=100) &
"Pseudopotential contains additional information for GIPAW reconstruction."
!
! Write valence orbitals information
WRITE(u, '(/,4x,a)') 'Valence configuration: '
WRITE(u, '(4x,a2,2a3,a6,2a11,1a13)', err=100) &
"nl"," pn", "l", "occ", "Rcut", "Rcut US", "E pseu"
DO nb = 1, upf%nwfc
IF(upf%oc(nb) >= 0._dp) THEN
WRITE(u, '(4x,a2,2i3,f6.2,2f11.3,1f13.6)') &
CHECK(upf%els(nb)), upf%nchi(nb), &
upf%lchi(nb), upf%oc(nb), upf%rcut_chi(nb), &
upf%rcutus_chi(nb), upf%epseu(nb)
ENDIF
END DO
IF( present(conf) ) THEN
WRITE(u, '(4x,a)') 'Generation configuration:'
DO nb = 1,conf%nwfs
WRITE(u, '(4x,a2,2i3,f6.2,2f11.3,1f13.6)') &
CHECK(conf%els(nb)), conf%nns(nb), &
conf%lls(nb), conf%ocs(nb), conf%rcut(nb), &
conf%rcutus(nb), conf%enls(nb)
ENDDO
WRITE(u,'(/,4x,2a)') 'Pseudization used: ',TRIM(CHECK(conf%pseud))
ELSE
WRITE(u, '(/,4x,a)') 'Generation configuration: not available.'
ENDIF
IF(TRIM(upf%comment) /= ' ') THEN
WRITE(u, '(4x,"Comment:",/,4x,a)', err=100) TRIM(CHECK(upf%comment))
END IF
!
IF ( PRESENT(u_input) ) THEN
!
! copy content of input file used in pseudopotential generation
!
INQUIRE (unit=u_input, opened=opnd)
IF (opnd) THEN
WRITE (u,'("<PP_INPUTFILE>")')
REWIND (unit=u_input)
10 READ (u_input, '(A)',end=20,err=25) line
WRITE (u, '(A)') TRIM(CHECK(line))
GO TO 10
25 CALL infomsg('write_upf_v2::write_inputfile', 'problem writing input data')
20 WRITE (u,'("</PP_INPUTFILE>")')
ELSE
CALL infomsg('write_upf_v2::write_inputfile', 'input file not open')
END IF
!
END IF
!
CALL iotk_write_end(u,'PP_INFO')
CALL iotk_write_comment(u,' ')
CALL iotk_write_comment(u,' END OF HUMAN READABLE SECTION ')
CALL iotk_write_comment(u,' ')
!
RETURN
100 CALL errore('write_upf_v2::write_info', 'Writing pseudo file', 1)
!
END SUBROUTINE write_info
!
!
SUBROUTINE write_header(u, upf)
IMPLICIT NONE
INTEGER,INTENT(IN) :: u ! i/o unit
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
INTEGER :: ierr ! /= 0 if something went wrong
CHARACTER(len=iotk_attlenx) :: attr
!
INTEGER :: nw
!
! Write HEADER section with some initialization data
!CALL iotk_write_attr(attr, 'version', upf%nv, first=.true., newline=.true.)
CALL iotk_write_attr(attr, 'generated', TRIM(upf%generated),first=.true.)
CALL iotk_write_attr(attr, 'author', TRIM(upf%author), newline=.true.)
CALL iotk_write_attr(attr, 'date', TRIM(upf%date), newline=.true.)
CALL iotk_write_attr(attr, 'comment', TRIM(upf%comment), newline=.true.)
!
CALL iotk_write_attr(attr, 'element', upf%psd, newline=.true.)
CALL iotk_write_attr(attr, 'pseudo_type', TRIM(upf%typ), newline=.true.)
CALL iotk_write_attr(attr, 'relativistic', TRIM(upf%rel), newline=.true.)
!
CALL iotk_write_attr(attr, 'is_ultrasoft', upf%tvanp, newline=.true.)
CALL iotk_write_attr(attr, 'is_paw', upf%tpawp, newline=.true.)
CALL iotk_write_attr(attr, 'is_coulomb', upf%tcoulombp, newline=.true.)
!
CALL iotk_write_attr(attr, 'has_so', upf%has_so, newline=.true.)
CALL iotk_write_attr(attr, 'has_wfc', upf%has_wfc, newline=.true.)
!EMINE
CALL iotk_write_attr(attr, 'has_gipaw', upf%has_gipaw, newline=.true.)
CALL iotk_write_attr(attr, 'paw_as_gipaw', upf%paw_as_gipaw, newline=.true.)
!
CALL iotk_write_attr(attr, 'core_correction',upf%nlcc, newline=.true.)
CALL iotk_write_attr(attr, 'functional', TRIM(upf%dft), newline=.true.)
CALL iotk_write_attr(attr, 'z_valence', upf%zp, newline=.true.)
CALL iotk_write_attr(attr, 'total_psenergy', upf%etotps, newline=.true.)
CALL iotk_write_attr(attr, 'wfc_cutoff', upf%ecutwfc, newline=.true.)
CALL iotk_write_attr(attr, 'rho_cutoff', upf%ecutrho, newline=.true.)
CALL iotk_write_attr(attr, 'l_max', upf%lmax, newline=.true.)
CALL iotk_write_attr(attr, 'l_max_rho', upf%lmax_rho, newline=.true.)
CALL iotk_write_attr(attr, 'l_local', upf%lloc, newline=.true.)
CALL iotk_write_attr(attr, 'mesh_size', upf%mesh, newline=.true.)
CALL iotk_write_attr(attr, 'number_of_wfc', upf%nwfc, newline=.true.)
CALL iotk_write_attr(attr, 'number_of_proj', upf%nbeta, newline=.true.)
CALL iotk_write_empty(u, 'PP_HEADER', attr=attr)
!
!CALL iotk_write_end(u, 'PP_HEADER')
!
RETURN
END SUBROUTINE write_header
!
SUBROUTINE write_mesh(u, upf)
IMPLICIT NONE
INTEGER,INTENT(IN) :: u ! i/o unit
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
INTEGER :: ierr ! /= 0 if something went wrong
CHARACTER(len=iotk_attlenx) :: attr
!
CALL iotk_write_attr(attr, 'dx', upf%dx, first=.true.)
CALL iotk_write_attr(attr, 'mesh', upf%mesh)
CALL iotk_write_attr(attr, 'xmin', upf%xmin)
CALL iotk_write_attr(attr, 'rmax', upf%rmax)
CALL iotk_write_attr(attr, 'zmesh',upf%zmesh)
CALL iotk_write_begin(u, 'PP_MESH', attr=attr)
!
CALL iotk_write_dat(u, 'PP_R', upf%r, columns=4)
CALL iotk_write_dat(u, 'PP_RAB', upf%rab, columns=4)
!
CALL iotk_write_end(u, 'PP_MESH')
!
RETURN
END SUBROUTINE write_mesh
!
SUBROUTINE write_semilocal(u, upf)
IMPLICIT NONE
INTEGER,INTENT(IN) :: u ! i/o unit
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
INTEGER :: ierr ! /= 0 if something went wrong
CHARACTER(len=iotk_attlenx) :: attr
INTEGER :: nb, l, ind
!
CALL iotk_write_begin(u, 'PP_SEMILOCAL')
!
! Write V_l(r)
DO nb = 1,upf%nbeta
l = upf%lll(nb)
ind = 1
CALL iotk_write_attr(attr, 'L',l, first=.true.)
IF ( upf%has_so ) THEN
CALL iotk_write_attr(attr, 'J', upf%jjj(nb))
IF ( l > 0 .AND. ABS (upf%jjj(nb)-l-0.5_dp) < 0.001_dp) ind = 2
ENDIF
CALL iotk_write_dat(u, 'PP_VNL'//iotk_index(l), &
upf%vnl(:,l,ind), attr=attr, columns=4)
END DO
!
CALL iotk_write_end(u, 'PP_SEMILOCAL')
!
END SUBROUTINE write_semilocal
!
SUBROUTINE write_nonlocal(u, upf)
IMPLICIT NONE
INTEGER,INTENT(IN) :: u ! i/o unit
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
INTEGER :: ierr ! /= 0 if something went wrong
CHARACTER(len=iotk_attlenx) :: attr
!
INTEGER :: nb,mb,ln,lm,l,nmb
LOGICAL :: isnull
!
IF (upf%tcoulombp) RETURN
!
CALL iotk_write_begin(u, 'PP_NONLOCAL')
!
! Write the projectors:
DO nb = 1,upf%nbeta
CALL iotk_write_attr(attr, 'index', nb, first=.true.)
CALL iotk_write_attr(attr, 'label', upf%els_beta(nb))
CALL iotk_write_attr(attr, 'angular_momentum', upf%lll(nb))
CALL iotk_write_attr(attr, 'cutoff_radius_index', upf%kbeta(nb))
CALL iotk_write_attr(attr, 'cutoff_radius', upf%rcut(nb))
CALL iotk_write_attr(attr, 'ultrasoft_cutoff_radius',upf%rcutus(nb))
CALL iotk_write_dat(u, 'PP_BETA'//iotk_index( nb ), &
upf%beta(:,nb), attr=attr, columns=4)
ENDDO
!
! Write the hamiltonian terms D_ij
CALL iotk_write_dat(u, 'PP_DIJ', upf%dion, columns=4)
!
! Write the augmentation charge section
augmentation : &
IF(upf%tvanp .or. upf%tpawp) THEN
CALL iotk_write_attr(attr, 'q_with_l', upf%q_with_l, first=.true.)
CALL iotk_write_attr(attr, 'nqf', upf%nqf)
CALL iotk_write_attr(attr, 'nqlc', upf%nqlc)
IF (upf%tpawp) THEN
CALL iotk_write_attr(attr,'shape', TRIM(upf%paw%augshape))
CALL iotk_write_attr(attr,'cutoff_r', upf%paw%raug)
CALL iotk_write_attr(attr,'cutoff_r_index', upf%paw%iraug)
CALL iotk_write_attr(attr,'augmentation_epsilon',upf%qqq_eps)
CALL iotk_write_attr(attr,'l_max_aug', upf%paw%lmax_aug)
ENDIF
!
CALL iotk_write_begin(u, 'PP_AUGMENTATION', attr=attr)
!
! Write the integrals of the Q functions
CALL iotk_write_dat(u, 'PP_Q',upf%qqq, columns=4)
!
! Write charge multipoles (only if PAW)
IF ( upf%tpawp ) THEN
CALL iotk_write_comment(u, ' augmentation charge multipoles (only for PAW) ')
CALL iotk_write_dat(u, 'PP_MULTIPOLES', upf%paw%augmom, columns=4)
ENDIF
!
! Write polinomial coefficients for Q_ij expansion at small radius
IF ( upf%nqf > 0) THEN
CALL iotk_write_comment(u, ' polinomial expansion of Q_ij at small radius ')
CALL iotk_write_dat(u, 'PP_QFCOEF',upf%qfcoef, attr=attr, columns=4)
CALL iotk_write_dat(u, 'PP_RINNER',upf%rinner, attr=attr, columns=4)
ENDIF
!
! Write augmentation charge Q_ij
DO nb = 1,upf%nbeta
ln = upf%lll(nb)
DO mb = nb,upf%nbeta
lm = upf%lll(mb)
nmb = mb * (mb-1) /2 + nb
IF( upf%q_with_l ) THEN
DO l = abs(ln-lm),ln+lm,2 ! only even terms
CALL iotk_write_attr(attr, 'first_index', nb, first=.true.)
CALL iotk_write_attr(attr, 'second_index', mb)
CALL iotk_write_attr(attr, 'composite_index', nmb)
CALL iotk_write_attr(attr, 'angular_momentum', l)
!
isnull = .false. ! omit functions that are multiplied by zero
IF( upf%tpawp ) isnull = (abs(upf%paw%augmom(nb,mb,l)) < upf%qqq_eps)
!
IF ( isnull ) THEN
CALL iotk_write_attr(attr, 'is_null', isnull)
CALL iotk_write_empty(u, 'PP_QIJL'//iotk_index((/nb,mb,l/)),&
attr=attr)
ELSE
CALL iotk_write_dat(u, 'PP_QIJL'//iotk_index((/nb,mb,l/)),&
upf%qfuncl(:,nmb,l),attr=attr, columns=4)
ENDIF
ENDDO
ELSE
CALL iotk_write_attr(attr, 'first_index', nb, first=.true.)
CALL iotk_write_attr(attr, 'second_index', mb)
CALL iotk_write_attr(attr, 'composite_index', nmb)
!
isnull = .false. ! omit functions that are multiplied by zero
IF( upf%tpawp ) isnull = ( abs(upf%qqq(nb,mb)) < upf%qqq_eps )
IF ( isnull ) THEN
CALL iotk_write_attr(attr, 'is_null', isnull)
CALL iotk_write_empty(u, 'PP_QIJ'//iotk_index((/nb,mb/)),&
attr=attr)
ELSE
CALL iotk_write_dat(u, 'PP_QIJ'//iotk_index((/nb,mb/)),&
upf%qfunc(:,nmb),attr=attr, columns=4)
ENDIF
ENDIF
ENDDO
ENDDO
!
CALL iotk_write_end(u, 'PP_AUGMENTATION')
!
ENDIF augmentation
!
CALL iotk_write_end(u, 'PP_NONLOCAL')
!
RETURN
END SUBROUTINE write_nonlocal
!
SUBROUTINE write_pswfc(u, upf)
IMPLICIT NONE
INTEGER,INTENT(IN) :: u ! i/o unit
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
INTEGER :: ierr ! /= 0 if something went wrong
CHARACTER(len=iotk_attlenx) :: attr
!
INTEGER :: nw
!
CALL iotk_write_begin(u, 'PP_PSWFC')
!
DO nw = 1,upf%nwfc
CALL iotk_write_attr(attr, 'index', nw, first=.true.)
CALL iotk_write_attr(attr, 'label', upf%els(nw))
CALL iotk_write_attr(attr, 'l', upf%lchi(nw))
CALL iotk_write_attr(attr, 'occupation', upf%oc(nw))
CALL iotk_write_attr(attr, 'n', upf%nchi(nw))
CALL iotk_write_attr(attr, 'pseudo_energy', upf%epseu(nw))
CALL iotk_write_attr(attr, 'cutoff_radius', upf%rcut_chi(nw))
CALL iotk_write_attr(attr, 'ultrasoft_cutoff_radius', upf%rcutus_chi(nw))
CALL iotk_write_dat(u, 'PP_CHI'//iotk_index(nw), &
upf%chi(:,nw), columns=4, attr=attr)
ENDDO
!
CALL iotk_write_end(u, 'PP_PSWFC')
!
RETURN
END SUBROUTINE write_pswfc
!
SUBROUTINE write_spin_orb(u, upf)
IMPLICIT NONE
INTEGER,INTENT(IN) :: u ! i/o unit
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
INTEGER :: ierr ! /= 0 if something went wrong
CHARACTER(len=iotk_attlenx) :: attr
!
INTEGER :: nw, nb
!
IF (.not. upf%has_so) RETURN
!
CALL iotk_write_begin(u, 'PP_SPIN_ORB')
!
DO nw = 1,upf%nwfc
CALL iotk_write_attr(attr, 'index', nw, first=.true.)
CALL iotk_write_attr(attr, 'els', upf%els(nw))
CALL iotk_write_attr(attr, 'nn', upf%nn(nw))
CALL iotk_write_attr(attr, 'lchi', upf%lchi(nw))
CALL iotk_write_attr(attr, 'jchi', upf%jchi(nw))
CALL iotk_write_attr(attr, 'oc', upf%oc(nw))
CALL iotk_write_empty(u, 'PP_RELWFC'//iotk_index(nw),&
attr=attr)
ENDDO
!
DO nb = 1,upf%nbeta
CALL iotk_write_attr(attr, 'index', nb, first=.true.)
CALL iotk_write_attr(attr, 'lll', upf%lll(nb))
CALL iotk_write_attr(attr, 'jjj', upf%jjj(nb))
CALL iotk_write_empty(u, 'PP_RELBETA'//iotk_index(nb),&
attr=attr)
ENDDO
!
CALL iotk_write_end(u, 'PP_SPIN_ORB')
!
RETURN
END SUBROUTINE write_spin_orb
!
SUBROUTINE write_full_wfc(u, upf)
IMPLICIT NONE
INTEGER,INTENT(IN) :: u ! i/o unit
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
INTEGER :: ierr ! /= 0 if something went wrong
!
CHARACTER(len=iotk_attlenx) :: attr
!
INTEGER :: nb
IF(.not. upf%has_wfc) RETURN
CALL iotk_write_attr(attr, 'number_of_wfc', upf%nbeta, first=.true.)
CALL iotk_write_begin(u, 'PP_FULL_WFC', attr=attr)
! All-electron wavefunctions corresponding to beta functions
DO nb = 1,upf%nbeta
CALL iotk_write_attr(attr, 'index', nb, first=.true.)
CALL iotk_write_attr(attr, 'label', upf%els_beta(nb))
CALL iotk_write_attr(attr, 'l', upf%lll(nb))
CALL iotk_write_dat(u, 'PP_AEWFC'//iotk_index(nb), &
upf%aewfc(:,nb), columns=4, attr=attr)
ENDDO
IF (upf%has_so.and.upf%tpawp) THEN
DO nb = 1,upf%nbeta
CALL iotk_write_attr(attr, 'index', nb, first=.true.)
CALL iotk_write_attr(attr, 'label', upf%els_beta(nb))
CALL iotk_write_attr(attr, 'l', upf%lll(nb))
CALL iotk_write_attr(attr, 'j', upf%jjj(nb))
CALL iotk_write_dat(u, 'PP_AEWFC_REL'//iotk_index(nb), &
upf%paw%aewfc_rel(:,nb), columns=4, attr=attr)
ENDDO
ENDIF
! Pseudo wavefunctions
DO nb = 1,upf%nbeta
CALL iotk_write_attr(attr, 'index', nb, first=.true.)
CALL iotk_write_attr(attr, 'label', upf%els_beta(nb))
CALL iotk_write_attr(attr, 'l', upf%lll(nb))
CALL iotk_write_dat(u, 'PP_PSWFC'//iotk_index(nb), &
upf%pswfc(:,nb), columns=4, attr=attr)
ENDDO
! Finalize
CALL iotk_write_end(u, 'PP_FULL_WFC')
END SUBROUTINE write_full_wfc
SUBROUTINE write_paw(u, upf)
IMPLICIT NONE
INTEGER,INTENT(IN) :: u ! i/o unit
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
INTEGER :: ierr ! /= 0 if something went wrong
!
CHARACTER(len=iotk_attlenx) :: attr
!
INTEGER :: nb
IF (.not. upf%tpawp ) RETURN
CALL iotk_write_attr(attr, 'paw_data_format', upf%paw_data_format, first=.true.)
CALL iotk_write_attr(attr, 'core_energy', upf%paw%core_energy)
CALL iotk_write_begin(u, 'PP_PAW', attr=attr)
! Full occupation (not only > 0 ones)
CALL iotk_write_dat(u, 'PP_OCCUPATIONS',upf%paw%oc, columns=4)
! All-electron core charge
CALL iotk_write_dat(u, 'PP_AE_NLCC', upf%paw%ae_rho_atc, columns=4)
! All-electron local potential
CALL iotk_write_dat(u, 'PP_AE_VLOC', upf%paw%ae_vloc,columns=4)
!
CALL iotk_write_end(u, 'PP_PAW')
!
RETURN
END SUBROUTINE write_paw
!
SUBROUTINE write_gipaw(u, upf)
IMPLICIT NONE
INTEGER,INTENT(IN) :: u ! i/o unit
TYPE(pseudo_upf),INTENT(IN) :: upf ! the pseudo data
INTEGER :: ierr ! /= 0 if something went wrong
!
CHARACTER(len=iotk_attlenx) :: attr
!
INTEGER :: nb
IF (.not. upf%has_gipaw) RETURN
CALL iotk_write_attr(attr, 'gipaw_data_format', upf%gipaw_data_format, first=.true.)
CALL iotk_write_begin(u, 'PP_GIPAW', attr=attr)
CALL iotk_write_attr(attr, 'number_of_core_orbitals', upf%gipaw_ncore_orbitals, first=.true.)
CALL iotk_write_begin(u, 'PP_GIPAW_CORE_ORBITALS', attr=attr)
DO nb = 1,upf%gipaw_ncore_orbitals
CALL iotk_write_attr(attr, 'index', nb, first=.true.)
CALL iotk_write_attr(attr, 'label', upf%gipaw_core_orbital_el(nb))
CALL iotk_write_attr(attr, 'n', upf%gipaw_core_orbital_n(nb))
CALL iotk_write_attr(attr, 'l', upf%gipaw_core_orbital_l(nb))
CALL iotk_write_dat(u, 'PP_GIPAW_CORE_ORBITAL'//iotk_index(nb), &
upf%gipaw_core_orbital(:,nb), columns=4, attr=attr)
ENDDO
CALL iotk_write_end(u, 'PP_GIPAW_CORE_ORBITALS')
!
! Only write core orbitals in the PAW as GIPAW case
IF (upf%paw_as_gipaw) THEN
CALL iotk_write_end(u, 'PP_GIPAW')
RETURN
ENDIF
!
! Write valence all-electron and pseudo orbitals
CALL iotk_write_attr(attr, 'number_of_valence_orbitals', upf%gipaw_wfs_nchannels, first=.true.)
CALL iotk_write_begin(u, 'PP_GIPAW_ORBITALS', attr=attr)
!
DO nb = 1,upf%gipaw_wfs_nchannels
CALL iotk_write_attr(attr, 'index', nb, first=.true.)
CALL iotk_write_attr(attr, 'label', upf%gipaw_wfs_el(nb))
CALL iotk_write_attr(attr, 'l', upf%gipaw_wfs_ll(nb))
CALL iotk_write_attr(attr, 'cutoff_radius', upf%gipaw_wfs_rcut(nb))
CALL iotk_write_attr(attr, 'ultrasoft_cutoff_radius', upf%gipaw_wfs_rcutus(nb))
CALL iotk_write_begin(u, 'PP_GIPAW_ORBITAL'//iotk_index(nb), attr=attr)
!
CALL iotk_write_dat(u, 'PP_GIPAW_WFS_AE', upf%gipaw_wfs_ae(:,nb), columns=4)
CALL iotk_write_dat(u, 'PP_GIPAW_WFS_PS', upf%gipaw_wfs_ps(:,nb), columns=4)
!
CALL iotk_write_end(u, 'PP_GIPAW_ORBITAL'//iotk_index(nb))
ENDDO
CALL iotk_write_end(u, 'PP_GIPAW_ORBITALS')
!
! Write all-electron and pseudo local potentials
CALL iotk_write_begin(u, 'PP_GIPAW_VLOCAL')
CALL iotk_write_dat(u, 'PP_GIPAW_VLOCAL_AE', &
upf%gipaw_vlocal_ae(:), columns=4)
CALL iotk_write_dat(u, 'PP_GIPAW_VLOCAL_PS', &
upf%gipaw_vlocal_ps(:), columns=4)
CALL iotk_write_end(u, 'PP_GIPAW_VLOCAL')
!
CALL iotk_write_end(u, 'PP_GIPAW')
RETURN
END SUBROUTINE write_gipaw
!
! Remove '<' and '>' from string, replacing them with '/', necessary
! or iotk will complain while read-skipping PP_INFO section.
FUNCTION CHECK(in) RESULT (out)
CHARACTER(len=*) :: in
#if defined(__PGI)
INTEGER, PARAMETER :: length = 255
CHARACTER(len=length) :: out
#else
CHARACTER(len=len(in)) :: out
#endif
INTEGER :: i
DO i = 1,len(in)
IF ( in(i:i) == '<' .or. in(i:i) == '>' ) THEN
out(i:i) = '/'
ELSE
out(i:i) = in(i:i)
ENDIF
ENDDO
END FUNCTION CHECK
END SUBROUTINE write_upf_v2
SUBROUTINE deallocate_pseudo_config(conf)
TYPE(pseudo_config),INTENT(INOUT) :: conf
if (associated(conf%els) ) deallocate(conf%els)
if (associated(conf%nns) ) deallocate(conf%nns)
if (associated(conf%lls) ) deallocate(conf%lls)
if (associated(conf%ocs) ) deallocate(conf%ocs)
if (associated(conf%rcut) ) deallocate(conf%rcut)
if (associated(conf%rcutus)) deallocate(conf%rcutus)
if (associated(conf%enls) ) deallocate(conf%enls)
END SUBROUTINE deallocate_pseudo_config
END MODULE write_upf_v2_module
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