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Introduced variables for spin-orbit support. Changes on these 

routines are due to the fact that dvan becomes spin dependent and has
an additional index.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@839 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2004-04-30 08:51:31 +00:00
parent 18d09b6ead
commit aef6ec462c
15 changed files with 69 additions and 26 deletions
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2
D3/d0rhod2v.f90
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@ -173,7 +173,7 @@ subroutine d0rhod2v (ipert, drhoscf)
d3dywrk (na_icart, na_jcart) = d3dywrk (na_icart, na_jcart) &
+ (alpha(1)*alpha(2) + alpha(3)*alpha(4) &
- alpha(5)*alpha(6) - alpha(7)*alpha(8)) * &
dvan (ikb,ikb,nt) * wgg * 2.0d0
dvan (ikb,ikb,1,nt) * wgg * 2.0d0
enddo
end if
enddo

2
D3/d3vrho.f90
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@ -129,7 +129,7 @@ subroutine d3vrho
call reduce (16, alpha)
#endif
d3dynwrk (na_k, na_i, na_j) = d3dynwrk (na_k, na_i, na_j) - &
2.0d0 * dvan(ikb,ikb,nt) * wgg * &
2.0d0 * dvan(ikb,ikb,1,nt) * wgg * &
DIMAG(alpha(1)*alpha(2) + alpha(3)*alpha(4) + &
alpha(5)*alpha(6) + alpha(7)*alpha(8))
enddo

2
D3/dqrhod2v.f90
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@ -167,7 +167,7 @@ subroutine dqrhod2v (ipert, drhoscf)
d3dywrk(na_icart,na_jcart) = d3dywrk(na_icart,na_jcart) &
+ conjg(alpha(1) * alpha(2) + alpha(3) * alpha(4) - &
alpha(5) * alpha(6) - alpha(7) * alpha(8) ) &
* dvan (ikb, ikb, nt) * wgg * 2.0d0
* dvan (ikb, ikb, 1, nt) * wgg * 2.0d0
enddo
endif
enddo

4
D3/dvdpsi.f90
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@ -88,9 +88,9 @@ subroutine dvdpsi (nu_i, xq_, dvloc, vkb_, vkbq_, psi_, dvpsi_)
g (3, igk (ig) ) * u_x (mu + 3, nu_i) ) )
enddo
do ibnd = 1, nbnd
ps(1,ibnd) = dvan(ikb,ikb,nt) * &
ps(1,ibnd) = dvan(ikb,ikb,1,nt) * &
ZDOTC(npw, wrk2, 1, psi_(1,ibnd), 1)
ps(2,ibnd) = dvan(ikb,ikb,nt) * &
ps(2,ibnd) = dvan(ikb,ikb,1,nt) * &
ZDOTC(npw,vkb_(1,jkb),1,psi_(1,ibnd),1)
enddo
#ifdef __PARA

4
Gamma/dvpsi_e.f90
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@ -87,8 +87,8 @@ subroutine dvpsi_e(kpoint,ipol)
do ih=1,nh(nt)
jkb=jkb+1
do ibnd = 1,nbnd
dbec_(jkb,ibnd) = dbec(jkb,ibnd)*dvan(ih,ih,nt)
becp_(jkb,ibnd) = becp(jkb,ibnd)*dvan(ih,ih,nt)
dbec_(jkb,ibnd) = dbec(jkb,ibnd)*dvan(ih,ih,1,nt)
becp_(jkb,ibnd) = becp(jkb,ibnd)*dvan(ih,ih,1,nt)
enddo
end do
end if

4
Gamma/dvpsi_kb.f90
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@ -114,8 +114,8 @@ subroutine dvpsi_kb(kpoint,nu)
!
do ibnd = 1,nbnd
do ih = 1,nh(nt)
bec1(ih,ibnd) = dvan(ih,ih,nt) * bec1(ih,ibnd)
bec2(ih,ibnd) = dvan(ih,ih,nt) * bec2(ih,ibnd)
bec1(ih,ibnd) = dvan(ih,ih,1,nt) * bec1(ih,ibnd)
bec2(ih,ibnd) = dvan(ih,ih,1,nt) * bec2(ih,ibnd)
end do
end do
!

2
Gamma/rhod2vkb.f90
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@ -147,7 +147,7 @@ subroutine rhod2vkb(dyn0)
dynkb(nu_i,nu_j) = dynkb(nu_i,nu_j) + &
(-becp1(jkb+ih,ibnd,ipol)*becp1(jkb+ih,ibnd,jpol) &
+becp2(jkb+ih,ibnd,ijpol)*becp(jkb+ih,ibnd) ) &
* dvan(ih,ih,nt) * weight
* dvan(ih,ih,1,nt) * weight
end do
end do
end do

1
Modules/atom.f90
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@ -22,6 +22,7 @@ MODULE atom
dx(npsx), &! linear interval for logaritmic mesh
r(ndmx,npsx), &! radial logaritmic mesh
rab(ndmx,npsx), &! derivative of the radial mesh
jchi(nchix,npsx), &! total angular momentum of atomic orbitals
chi(ndmx,nchix,npsx), &! radial atomic orbitals
oc(nchix,npsx), &! atomic level occupation
rho_at(ndmx,npsx), &! radial atomic charge density

4
PP/pw2casino.f90
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@ -172,13 +172,13 @@ subroutine compute_casino
do ih = 1, nh (nt)
ikb = ijkb0 + ih
enl=enl+conjg(becp(ikb,ibnd))*becp(ikb,ibnd) &
*wg(ibnd,ikk)* dvan(ih,ih,nt)
*wg(ibnd,ikk)* dvan(ih,ih,1,nt)
DO jh = ( ih + 1 ), nh(nt)
jkb = ijkb0 + jh
enl=enl + &
(conjg(becp(ikb,ibnd))*becp(jkb,ibnd)+&
conjg(becp(jkb,ibnd))*becp(ikb,ibnd))&
* wg(ibnd,ikk) * dvan(ih,jh,nt)
* wg(ibnd,ikk) * dvan(ih,jh,1,nt)
END DO

2
PW/addusforce.f90
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@ -119,7 +119,7 @@ subroutine addusforce (forcenl)
! end do
! WRITE( stdout,'( "dion pseudo ",i4)') nt
! do ih = 1, nh(nt)
! WRITE( stdout,'(8f9.4)') (dvan(ih,jh,nt),jh=1,nh(nt))
! WRITE( stdout,'(8f9.4)') (dvan(ih,jh,1,nt),jh=1,nh(nt))
! end do
do is = 1, nspin
do na = 1, nat

15
PW/allocate_nlpot.f90
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@ -35,7 +35,8 @@ subroutine allocate_nlpot
USE wvfct, ONLY: npwx, npw, igk, igk_l2g, g2kin
USE us, ONLY: nh, indv, nhtol, nhtolm, qq, dvan, deeq, qrad, vkb, tab, &
tab_at, dq, qgm, becsum, nhm, lqx, nqx, nqxq, nkb, lmaxkb, lll, nbeta, &
tvanp, newpseudo
tvanp, newpseudo, nhtoj
USE spin_orb, ONLY: lspinorb, qq_spinorb, fcoef
implicit none
!
! a few local variables
@ -90,12 +91,18 @@ subroutine allocate_nlpot
nkb = nkb + nh (ityp(na))
enddo
!
allocate (indv( nhm, ntyp))
allocate (nhtol( nhm, ntyp))
allocate (indv( nhm, ntyp))
allocate (nhtol(nhm, ntyp))
allocate (nhtolm(nhm, ntyp))
allocate (nhtoj(nhm, ntyp))
allocate (qq( nhm, nhm, ntyp))
allocate (dvan( nhm, nhm, ntyp))
allocate (dvan( nhm, nhm, nspin, ntyp))
allocate (deeq( nhm, nhm, nat, nspin))
if (lspinorb) then
allocate (qq_spinorb(nhm, nhm, 4, ntyp))
allocate (fcoef(nhm,nhm,2,2,ntyp))
endif
!
nqxq = ( (sqrt(gcutm) + sqrt(xqq(1)**2 + xqq(2)**2 + xqq(3)**2) ) &
/ dq + 4) * cell_factor

12
PW/clean_pw.f90
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@ -25,7 +25,7 @@ SUBROUTINE clean_pw()
USE relax, ONLY : if_pos
USE wavefunctions_module, ONLY : evc, psic
USE us, ONLY : indv, nhtol, nhtolm, qq, dvan, deeq, qrad, &
vkb, qgm, becsum, tab, tab_at
vkb, qgm, becsum, tab, tab_at, nhtoj
USE ldaU, ONLY : ns, nsnew, swfcatom
USE extfield, ONLY : forcefield
USE becmod, ONLY : becp
@ -36,7 +36,9 @@ SUBROUTINE clean_pw()
USE afftnec, ONLY : auxp
#endif
USE fft_types, ONLY : fft_dlay_deallocate
USE spin_orb, ONLY : lspinorb, qq_spinorb, fcoef
USE constraints_module, ONLY : constr, target
!
IMPLICIT NONE
!
@ -96,7 +98,8 @@ SUBROUTINE clean_pw()
IF ( ALLOCATED( g2kin ) ) DEALLOCATE( g2kin )
IF ( ALLOCATED( indv ) ) DEALLOCATE( indv )
IF ( ALLOCATED( nhtol ) ) DEALLOCATE( nhtol )
IF ( ALLOCATED( nhtolm) ) DEALLOCATE( nhtolm)
IF ( ALLOCATED( nhtolm ) ) DEALLOCATE( nhtolm )
IF ( ALLOCATED( nhtoj ) ) DEALLOCATE( nhtoj )
IF ( ALLOCATED( qq ) ) DEALLOCATE( qq )
IF ( ALLOCATED( dvan ) ) DEALLOCATE( dvan )
IF ( ALLOCATED( deeq ) ) DEALLOCATE( deeq )
@ -108,6 +111,11 @@ SUBROUTINE clean_pw()
IF ( ALLOCATED( nsnew ) ) DEALLOCATE( nsnew )
IF ( ALLOCATED( tab ) ) DEALLOCATE( tab )
IF ( ALLOCATED( tab_at ) ) DEALLOCATE( tab_at )
IF (lspinorb) then
IF ( ALLOCATED( qq_spinorb ) ) DEALLOCATE( qq_spinorb )
IF ( ALLOCATED( fcoef ) ) DEALLOCATE( fcoef )
END IF
!
! ... arrays allocated in allocate_wfc.f90 ( and never deallocated )
!

4
PW/init_us_1.f90
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@ -70,7 +70,7 @@ subroutine init_us_1
allocate (besr( ndm))
allocate (qtot( ndm , nbrx , nbrx))
allocate (ylmk0( lqx * lqx))
dvan (:,:,:) = 0.d0
dvan (:,:,:,:) = 0.d0
qq (:,:,:) = 0.d0
ap (:,:,:) = 0.d0
if (lqx > 0) qrad(:,:,:,:)= 0.d0
@ -104,7 +104,7 @@ subroutine init_us_1
nhtolm(ih, nt) == nhtolm(jh, nt) ) then
ir = indv (ih, nt)
is = indv (jh, nt)
dvan (ih, jh, nt) = dion (ir, is, nt)
dvan (ih, jh, 1, nt) = dion (ir, is, nt)
endif
enddo
enddo

6
PW/newd.f90
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@ -42,7 +42,7 @@ subroutine newd
do is = 1, nspin
do ih = 1, nh (nt)
do jh = ih, nh (nt)
deeq (ih, jh, na, is) = dvan (ih, jh, nt)
deeq (ih, jh, na, is) = dvan (ih, jh, 1, nt)
deeq (jh, ih, na, is) = deeq (ih, jh, na, is)
enddo
enddo
@ -149,14 +149,14 @@ subroutine newd
! end do
do ih = 1, nh (nt)
do jh = ih, nh (nt)
deeq (ih, jh, na, is) = deeq (ih, jh, na, is) + dvan (ih, jh, nt)
deeq (ih, jh, na, is) = deeq (ih, jh, na, is) + dvan (ih,jh,1,nt)
deeq (jh, ih, na, is) = deeq (ih, jh, na, is)
enddo
enddo
enddo
! WRITE( stdout,'( "dion pseudo ",i4)') nt
! do ih = 1, nh(nt)
! WRITE( stdout,'(8f9.4)') (dvan(ih,jh,nt),jh=1,nh(nt))
! WRITE( stdout,'(8f9.4)') (dvan(ih,jh,1,nt),jh=1,nh(nt))
! end do
enddo

31
PW/pwcom.f90
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@ -441,6 +441,8 @@ MODULE us
dion(nbrx,nbrx,npsx), &! D_{mu,nu} parameters (in the
! atomic case)
betar(ndmx,nbrx,npsx), &! radial beta_{mu} functions
jjj(nbrx,npsx), &! total angular momentum of
! the beta function
qqq(nbrx,nbrx,npsx), &! q_{mu,nu} parameters (in the
! atomic case)
qfunc(ndmx,nbrx,nbrx,npsx), &! Q_{mu,nu}(|r|) function for
@ -471,14 +473,15 @@ MODULE us
nhtolm(:,:) ! correspondence n <-> combined lm index for (l,m)
COMPLEX(KIND=DP), ALLOCATABLE, TARGET :: &
vkb(:,:), &! all beta functions in reciprocal space
dvan(:,:,:,:), &! the D functions of the solid
deeq(:,:,:,:), &! the integral of V_eff and Q_{nm}
qgm(:) ! complete fourier transform of Q
REAL(KIND=DP), PARAMETER:: &
dq = 0.01D0 ! space between points in the pseudopotential tab.
REAL(KIND=DP), ALLOCATABLE :: &
qq(:,:,:), &! the q functions in the solid
dvan(:,:,:), &! the D functions of the solid
deeq(:,:,:,:), &! the integral of V_eff and Q_{nm}
becsum(:,:,:), &! the sum of bec functions
nhtoj(:,:), &! correspondence n <-> total angular momentum
qrad(:,:,:,:), &! radial FT of Q functions
tab(:,:,:), &! interpolation table for PPs
tab_at(:,:,:) ! interpolation table for atomic wfc
@ -596,6 +599,29 @@ MODULE fixed_occ
tfixed_occ ! if .TRUE. the occupations are fixed.
!
END MODULE fixed_occ
MODULE spin_orb
USE kinds, ONLY: DP
USE parameters, ONLY : lmaxx
SAVE
LOGICAL :: &
lspinorb ! if .TRUE. this is a spin-robit calculation
COMPLEX (kind=dp) :: rot_ylm(2*lmaxx+1,2*lmaxx+1) ! transform real
! spherical harmonics into complex ones
COMPLEX (kind=dp), ALLOCATABLE :: fcoef(:,:,:,:,:) ! function needed to
! account for spinors.
COMPLEX (kind=dp),ALLOCATABLE :: qq_spinorb(:,:,:,:) ! the qq coefficients
! in the spin_orbit case. NB: This variable should
! not be necessary, but to introduce an additional
! index in any place where qq is used was too
! cumbersome. As a first step I have introduced
! another variable with the required index
! (ADC 26/3/04)
END MODULE spin_orb
!
!
MODULE pwcom
@ -626,5 +652,6 @@ MODULE pwcom
USE sticks
USE bp
USE fixed_occ
USE spin_orb
!
END MODULE pwcom