mirror of https://gitlab.com/QEF/q-e.git
150 lines
4.8 KiB
Fortran
150 lines
4.8 KiB
Fortran
!
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! Copyright (C) 2020-2020 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!------------------------------------------------------------------------------!
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module upf_auxtools
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!------------------------------------------------------------------------------!
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!
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use upf_kinds
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USE pseudo_types, ONLY : pseudo_upf
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implicit none
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private
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public :: upf_get_pp_format
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public :: upf_check_atwfc_norm
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contains
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!
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!-----------------------------------------------------------------------
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FUNCTION upf_get_pp_format (psfile) result(pp_format)
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!-----------------------------------------------------------------------
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IMPLICIT NONE
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INTEGER :: pp_format
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CHARACTER (LEN=*) :: psfile
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INTEGER :: l
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!
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l = LEN_TRIM (psfile)
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pp_format = 5
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IF (l > 3) THEN
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IF (psfile (l-3:l) =='.xml' .OR. psfile (l-3:l) =='.XML') THEN
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pp_format = 0
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ELSE IF (psfile (l-3:l) =='.upf' .OR. psfile (l-3:l) =='.UPF') THEN
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pp_format = 1
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ELSE IF (psfile (l-3:l) =='.vdb' .OR. psfile (l-3:l) =='.van') THEN
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pp_format = 2
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ELSE IF (psfile (l-3:l) =='.gth') THEN
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pp_format = 3
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ELSE IF (psfile (l-3:l) =='.cpi' .OR. psfile (l-3:l) =='.fhi') THEN
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pp_format = 6
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ELSE IF (psfile (l-4:l) =='.cpmd') THEN
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pp_format = 7
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ELSE IF (l > 5) THEN
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If (psfile (l-5:l) =='.RRKJ3') pp_format = 4
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END IF
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END IF
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!
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END FUNCTION upf_get_pp_format
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!
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!---------------------------------------------------------------
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SUBROUTINE upf_check_atwfc_norm(upf,psfile)
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!---------------------------------------------------------------
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! check for the presence of zero wavefunctions first
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! check the normalization of the atomic wfc (only those with non-negative
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! occupations) and renormalize them if the calculated norm is incorrect
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! by more than eps6 (10^{-6})
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!
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USE upf_kinds, ONLY : dp
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USE upf_const, ONLY : eps6, eps8
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USE upf_io, ONLY : stdout
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implicit none
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type(pseudo_upf), intent(inout) :: upf
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character(LEN=*), optional, intent(in) :: psfile
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!
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integer :: &
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mesh, kkbeta, & ! auxiliary indices of integration limits
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l, & ! orbital angular momentum
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iwfc, ir, & ! counter on atomic wfcs and on radial mesh
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ibeta, ibeta1, ibeta2 ! counters on betas
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logical :: &
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match ! a logical variable
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real(DP) :: &
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norm, & ! the norm
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j ! total (spin+orbital) angular momentum
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real(DP), allocatable :: &
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work(:), gi(:) ! auxiliary variable for becp
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character (len=80) :: renorm
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!
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allocate (work(upf%nbeta), gi(upf%mesh) )
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! define indices for integration limits
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mesh = upf%mesh
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kkbeta = upf%kkbeta
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!
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renorm = ' '
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DO iwfc = 1, upf%nwfc
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l = upf%lchi(iwfc)
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if ( upf%has_so ) j = upf%jchi(iwfc)
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!
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! the smooth part first ..
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gi(1:mesh) = upf%chi(1:mesh,iwfc) * upf%chi(1:mesh,iwfc)
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call simpson (mesh, gi, upf%rab, norm)
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!
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IF ( norm < eps8 ) then
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WRITE( stdout,'(5X,"WARNING: atomic wfc # ",i2, &
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& " for atom type",a," has zero norm")') iwfc, trim(upf%psd)
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!
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! set occupancy to a small negative number so that this wfc
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! is not going to be used for starting wavefunctions
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!
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upf%oc (iwfc) = -eps8
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END IF
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!
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IF ( upf%oc(iwfc) < 0.d0) CYCLE ! only occupied states are normalized
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!
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if ( upf%tvanp ) then
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!
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! the US part if needed
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do ibeta = 1, upf%nbeta
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match = l.eq.upf%lll(ibeta)
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if (upf%has_so) match=match.and.abs(j-upf%jjj(ibeta)) < eps6
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if (match) then
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gi(1:kkbeta)= upf%beta(1:kkbeta,ibeta) * &
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upf%chi (1:kkbeta,iwfc)
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call simpson (kkbeta, gi, upf%rab, work(ibeta))
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else
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work(ibeta)=0.0_dp
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endif
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enddo
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do ibeta1=1,upf%nbeta
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do ibeta2=1,upf%nbeta
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norm=norm+upf%qqq(ibeta1,ibeta2)*work(ibeta1)*work(ibeta2)
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enddo
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enddo
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end if
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norm=sqrt(norm)
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if (abs(norm-1.0_dp) > eps6 ) then
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renorm = TRIM(renorm) // ' ' // upf%els(iwfc)
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upf%chi(1:mesh,iwfc)=upf%chi(1:mesh,iwfc)/norm
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end if
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end do
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deallocate (work, gi )
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if ( len_trim(renorm) > 0 ) then
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if (present(psfile)) then
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write(stdout, '(5x,"file ",a,": wavefunction(s) ",a," renormalized")') &
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trim(psfile),trim(renorm)
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else
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write(stdout, '(5x,"specie ",a,": wavefunction(s) ",a," renormalized")') &
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trim(upf%psd),trim(renorm)
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endif
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endif
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return
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!
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end subroutine upf_check_atwfc_norm
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!
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end module
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