mirror of https://gitlab.com/QEF/q-e.git
187 lines
5.6 KiB
Fortran
187 lines
5.6 KiB
Fortran
!
|
|
! Copyright (C) 2004 PWSCF 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 .
|
|
!
|
|
!
|
|
!---------------------------------------------------------------
|
|
subroutine lderivps
|
|
!---------------------------------------------------------------
|
|
!
|
|
! numerical integration of the radial schroedinger equation
|
|
! computing logarithmic derivatives for pseudo-potentials
|
|
! multiple nonlocal projectors are allowed
|
|
!
|
|
use kinds, only : DP
|
|
use radial_grids, only : ndmx
|
|
use io_global, only : stdout, ionode, ionode_id
|
|
use mp, only : mp_bcast
|
|
use radial_grids, only: series
|
|
use ld1_parameters, only : nwfsx
|
|
use ld1inc, only : grid, nld, nbeta, nspin, rel, ikk, file_logderps, &
|
|
betas, ddd, qq, lls, jjs, pseudotype, vpstot, vnl, &
|
|
rlderiv, npte, emaxld, eminld, deld
|
|
implicit none
|
|
|
|
integer :: &
|
|
lam, & ! the angular momentum
|
|
ikrld, & ! index of matching radius
|
|
nc, & ! counter on logarithmic derivatives
|
|
nbf, & ! number of b functions
|
|
n,ie ! generic counters
|
|
|
|
real(DP) :: &
|
|
ze2, & ! the nuclear charge in Ry units
|
|
jam, & ! the total angular momentum
|
|
e, & ! the eigenvalue
|
|
lamsq, & ! combined angular momentum
|
|
b(0:3),c(4), & ! used for starting guess of the solution
|
|
b0e, rr1,rr2, r1,r2, & ! auxiliary
|
|
xl1, x4l6, ddx12, &
|
|
x6l12, x8l20
|
|
|
|
real(DP),allocatable :: &
|
|
dlchis(:,:), & ! the logarithmic derivatives
|
|
vaux(:), & ! auxiliary: the potential
|
|
aux(:), & ! the square of the wavefunction
|
|
al(:) ! the known part of the differential equation
|
|
|
|
real(DP), external :: &
|
|
compute_log, &
|
|
int_0_inf_dr
|
|
|
|
integer :: &
|
|
ikmin, & ! minimum value of ik
|
|
nst, & ! auxiliary for integrals
|
|
ios, & ! used for I/O control
|
|
is, ind ! counters on index
|
|
|
|
character(len=256) :: flld
|
|
|
|
|
|
if (nld == 0 .or. file_logderps == ' ') return
|
|
if (nld > nwfsx) call errore('lderivps','nld is too large',1)
|
|
|
|
allocate( al(grid%mesh), aux(grid%mesh), vaux(grid%mesh) )
|
|
|
|
ze2=0.0_dp
|
|
|
|
do n=1,grid%mesh
|
|
if (grid%r(n) > rlderiv) go to 10
|
|
enddo
|
|
call errore('lderivps','wrong rlderiv?',1)
|
|
10 ikrld = n-1
|
|
write(stdout,'(5x,''Computing logarithmic derivative in'',f10.5)') &
|
|
(grid%r(ikrld)+grid%r(ikrld+1))*0.5_dp
|
|
npte= (emaxld-eminld)/deld + 1
|
|
allocate ( dlchis(npte,nld) )
|
|
ikmin=ikrld+5
|
|
if (nbeta>0) then
|
|
do nbf=1,nbeta
|
|
ikmin=max(ikmin,ikk(nbf))
|
|
enddo
|
|
endif
|
|
do is=1,nspin
|
|
do nc=1,nld
|
|
if (rel < 2) then
|
|
lam=nc-1
|
|
jam=0.0_dp
|
|
else
|
|
lam=nc/2
|
|
if (mod(nc,2)==0) jam=lam-0.5_dp
|
|
if (mod(nc,2)==1) jam=lam+0.5_dp
|
|
endif
|
|
xl1=lam+1
|
|
x4l6=4*lam+6
|
|
x6l12=6*lam+12
|
|
x8l20=8*lam+20
|
|
ddx12=grid%dx*grid%dx/12.0_dp
|
|
nst=(lam+1)**2
|
|
nbf=nbeta
|
|
if (pseudotype == 1) then
|
|
if (rel < 2 .or. lam == 0 .or. abs(jam-lam+0.5_dp) < 0.001_dp) then
|
|
ind=1
|
|
else if (rel==2 .and. lam>0 .and. abs(jam-lam-0.5_dp)<0.001_dp) then
|
|
ind=2
|
|
endif
|
|
do n=1,grid%mesh
|
|
vaux(n) = vpstot(n,is) + vnl(n,lam,ind)
|
|
enddo
|
|
nbf=0
|
|
else
|
|
do n=1,grid%mesh
|
|
vaux(n) = vpstot(n,is)
|
|
enddo
|
|
endif
|
|
|
|
do n=1,4
|
|
al(n)=vaux(n)-ze2/grid%r(n)
|
|
enddo
|
|
call series(al,grid%r,grid%r2,b)
|
|
|
|
do ie=1,npte
|
|
e=eminld+deld*(ie-1.0_dp)
|
|
lamsq=(lam+0.5_dp)**2
|
|
!
|
|
! b) find the value of solution s in the first two points
|
|
!
|
|
b0e=b(0)-e
|
|
c(1)=0.5_dp*ze2/xl1
|
|
c(2)=(c(1)*ze2+b0e)/x4l6
|
|
c(3)=(c(2)*ze2+c(1)*b0e+b(1))/x6l12
|
|
c(4)=(c(3)*ze2+c(2)*b0e+c(1)*b(1)+b(2))/x8l20
|
|
r1=grid%r(1)
|
|
r2=grid%r(2)
|
|
rr1=(1.0_dp+r1*(c(1)+r1*(c(2)+r1*(c(3)+r1*c(4)))))*r1**(lam+1)
|
|
rr2=(1.0_dp+r2*(c(1)+r2*(c(2)+r2*(c(3)+r2*c(4)))))*r2**(lam+1)
|
|
aux(1)=rr1/grid%sqr(1)
|
|
aux(2)=rr2/grid%sqr(2)
|
|
|
|
do n=1,grid%mesh
|
|
al(n)=( (vaux(n)-e)*grid%r2(n) + lamsq )*ddx12
|
|
al(n)=1.0_dp-al(n)
|
|
enddo
|
|
|
|
call integrate_outward (lam,jam,e,grid%mesh,ndmx,grid,al,b,aux,betas,ddd,&
|
|
qq,nbf,nwfsx,lls,jjs,ikk,ikmin)
|
|
|
|
!
|
|
! compute the logarithmic derivative and save in dlchi
|
|
!
|
|
do n=-3,3
|
|
aux(ikrld+n)= aux(ikrld+n)*grid%sqr(ikrld+n)
|
|
enddo
|
|
|
|
dlchis(ie,nc)=compute_log(aux(ikrld-3),grid%r(ikrld),grid%dx)
|
|
enddo
|
|
enddo
|
|
|
|
if (nspin == 2 .and. is == 1) then
|
|
flld = trim(file_logderps)//'up'
|
|
else if (nspin == 2 .and. is == 2) then
|
|
flld = trim(file_logderps)//'dw'
|
|
else
|
|
flld = trim(file_logderps)
|
|
end if
|
|
if (ionode) &
|
|
open(unit=25, file=flld, status='unknown', iostat=ios, err=300 )
|
|
300 call mp_bcast(ios, ionode_id)
|
|
call errore('lderivps','opening file '//flld, abs(ios))
|
|
|
|
if (ionode) then
|
|
do ie=1,npte
|
|
e= eminld+deld*(ie-1)
|
|
write(25,'(10f14.6)') e, (dlchis(ie,nc),nc=1,nld)
|
|
enddo
|
|
close(unit=25)
|
|
endif
|
|
enddo
|
|
|
|
deallocate(dlchis)
|
|
deallocate(vaux, aux, al)
|
|
|
|
return
|
|
end subroutine lderivps
|