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Removal of several variable redirections 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7257 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2010-11-26 18:12:57 +00:00
parent 0de27f6c5e
commit 030c007bed
13 changed files with 167 additions and 184 deletions
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9
CPV/cg_sub.f90
View File

@ -35,12 +35,11 @@
use reciprocal_vectors, only: gstart
use cvan, only: nvb, ish
use ions_base, only: na, nat, pmass, nax, nsp, rcmax
use grid_dimensions, only: nnr => nrxx, nr1, nr2, nr3
use grid_dimensions, only: nrxx, nr1, nr2, nr3
use cell_base, only: ainv, a1, a2, a3
use cell_base, only: omega, alat
use cell_base, only: h, hold, deth, wmass, tpiba2
use smooth_grid_dimensions, only: nrxxs
use smallbox_grid_dimensions, only: nnrb => nnrbx, nr1b, nr2b, nr3b
use local_pseudo, only: vps, rhops
use io_global, ONLY : io_global_start, stdout, ionode, ionode_id
use mp_global, ONLY : intra_image_comm, np_ortho, me_ortho, ortho_comm, me_image
@ -80,11 +79,11 @@
real(dp) :: becdr(nhsa,nspin*nlax,3)
integer irb(3,nat)
complex(dp) :: eigrb(ngb,nat)
real(dp) :: rhor(nnr,nspin)
real(dp) :: vpot(nnr,nspin)
real(dp) :: rhor(nrxx,nspin)
real(dp) :: vpot(nrxx,nspin)
complex(dp) :: rhog(ngm,nspin)
real(dp) :: rhos(nrxxs,nspin)
real(dp) :: rhoc(nnr)
real(dp) :: rhoc(nrxx)
complex(dp) :: ei1(-nr1:nr1,nat)
complex(dp) :: ei2(-nr2:nr2,nat)
complex(dp) :: ei3(-nr3:nr3,nat)

42
CPV/chargedensity.f90
View File

@ -768,11 +768,11 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
USE ions_base, ONLY: na, nsp, nat
USE cvan, ONLY: nvb
USE uspp_param, ONLY: nhm, nh
USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nr3x, nnr => nrxx
USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
USE electrons_base, ONLY: nspin
USE gvecb, ONLY: ngb, npb, nmb
USE gvecp, ONLY: ngm
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, nr1bx, nr2bx, nr3bx, nnrb => nnrbx
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, nr1bx, nr2bx, nr3bx, nnrbx
USE cell_base, ONLY: ainv
USE qgb_mod, ONLY: qgb
USE dqgb_mod, ONLY: dqgb
@ -783,12 +783,12 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
IMPLICIT NONE
! input
INTEGER, INTENT(IN) :: irb(3,nat)
REAL(DP), INTENT(IN) :: rhor(nnr,nspin)
REAL(DP), INTENT(IN) :: rhor(nrxx,nspin)
REAL(DP), INTENT(IN) :: rhovan(nhm*(nhm+1)/2,nat,nspin)
REAL(DP), INTENT(IN) :: drhovan(nhm*(nhm+1)/2,nat,nspin,3,3)
COMPLEX(DP), INTENT(IN) :: eigrb(ngb,nat), rhog(ngm,nspin)
! output
REAL(DP), INTENT(OUT) :: drhor(nnr,nspin,3,3)
REAL(DP), INTENT(OUT) :: drhor(nrxx,nspin,3,3)
COMPLEX(DP), INTENT(OUT) :: drhog(ngm,nspin,3,3)
! local
INTEGER i, j, isup, isdw, nfft, ifft, iv, jv, ig, ijv, is, iss, &
@ -808,7 +808,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
DO j=1,3
DO i=1,3
DO iss=1,nspin
DO ir=1,nnr
DO ir=1,nrxx
drhor(ir,iss,i,j)=-rhor(ir,iss)*ainv(j,i)
END DO
DO ig=1,ngm
@ -820,7 +820,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
IF ( nvb < 0 ) RETURN
ALLOCATE( v( nnr ) )
ALLOCATE( v( nrxx ) )
ci =( 0.0d0, 1.0d0 )
@ -834,12 +834,12 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
v(:) = (0.d0, 0.d0)
!$omp parallel default(none) &
!$omp shared(nvb, na, nnrb, ngb, nh, eigrb, dfftb, irb, v, &
!$omp shared(nvb, na, nnrbx, ngb, nh, eigrb, dfftb, irb, v, &
!$omp nmb, ci, npb, i, j, dqgb, qgb, nhm, rhovan, drhovan ) &
!$omp private(mytid, ntids, is, ia, nfft, ifft, iv, jv, ijv, ig, iss, isa, &
!$omp qv, itid, dqgbt, dsumt, asumt )
ALLOCATE( qv( nnrb ) )
ALLOCATE( qv( nnrbx ) )
ALLOCATE( dqgbt( ngb, 2 ) )
#ifdef __OPENMP
@ -937,7 +937,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
iss = 1
DO ir=1,nnr
DO ir=1,nrxx
drhor(ir,iss,i,j) = drhor(ir,iss,i,j) + DBLE(v(ir))
END DO
!
@ -959,7 +959,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
DO i=1,3
DO j=1,3
v(:) = (0.d0, 0.d0)
ALLOCATE( qv( nnrb ) )
ALLOCATE( qv( nnrbx ) )
ALLOCATE( dqgbt( ngb, 2 ) )
isa=1
DO is=1,nvb
@ -1014,7 +1014,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
DEALLOCATE( dqgbt )
DEALLOCATE( qv )
!
DO ir=1,nnr
DO ir=1,nrxx
drhor(ir,isup,i,j) = drhor(ir,isup,i,j) + DBLE(v(ir))
drhor(ir,isdw,i,j) = drhor(ir,isdw,i,j) +AIMAG(v(ir))
ENDDO
@ -1059,13 +1059,13 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
USE cvan, ONLY: nvb
USE uspp_param, ONLY: nh, nhm
USE uspp, ONLY: deeq
USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nr3x, nnr => nrxx
USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
USE electrons_base, ONLY: nspin
USE gvecb, ONLY: npb, nmb, ngb
USE gvecp, ONLY: ngm
USE cell_base, ONLY: omega, ainv
USE small_box, ONLY: omegab
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, nr1bx, nr2bx, nr3bx, nnrb => nnrbx
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, nr1bx, nr2bx, nr3bx, nnrbx
USE control_flags, ONLY: iprint, iprsta, tpre
USE qgb_mod, ONLY: qgb
USE recvecs_indexes, ONLY: np, nm
@ -1078,7 +1078,7 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
INTEGER, INTENT(in) :: irb(3,nat)
COMPLEX(DP), INTENT(in):: eigrb(ngb,nat)
!
REAL(DP), INTENT(inout):: rhor(nnr,nspin)
REAL(DP), INTENT(inout):: rhor(nrxx,nspin)
COMPLEX(DP), INTENT(inout):: rhog(ngm,nspin)
!
INTEGER :: isup, isdw, nfft, ifft, iv, jv, ig, ijv, is, iss, isa, ia, ir, i, j
@ -1102,7 +1102,7 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
ci=(0.d0,1.d0)
!
!
ALLOCATE( v( nnr ) )
ALLOCATE( v( nrxx ) )
! private variable need to be initialized, otherwise
! outside the parallel region they have an undetermined value
@ -1121,10 +1121,10 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
!
!$omp parallel default(none) &
!$omp shared(nvb, na, nnrb, ngb, nh, rhovan, qgb, eigrb, dfftb, iprsta, omegab, irb, v, nr1b, &
!$omp shared(nvb, na, nnrbx, ngb, nh, rhovan, qgb, eigrb, dfftb, iprsta, omegab, irb, v, nr1b, &
!$omp nr2b, nr3b, nmb, stdout, ci, npb, rhor ) &
!$omp private(mytid, ntids, is, ia, nfft, ifft, iv, jv, ijv, sumrho, qgbt, ig, iss, isa, ca, &
!$omp qv, itid, ir, nnr )
!$omp qv, itid, ir, nrxx )
iss=1
isa=1
@ -1140,7 +1140,7 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
#endif
ALLOCATE( qgbt( ngb, 2 ) )
ALLOCATE( qv( nnrb ) )
ALLOCATE( qv( nnrbx ) )
DO is = 1, nvb
@ -1243,7 +1243,7 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
iss = 1
DO ir=1,nnr
DO ir=1,nrxx
rhor(ir,iss)=rhor(ir,iss)+DBLE(v(ir))
END DO
@ -1285,7 +1285,7 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
v (:) = (0.d0, 0.d0)
ALLOCATE( qgbt( ngb, 2 ) )
ALLOCATE( qv( nnrb ) )
ALLOCATE( qv( nnrbx ) )
isa=1
DO is=1,nvb
@ -1342,7 +1342,7 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
END DO
END DO
!
DO ir=1,nnr
DO ir=1,nrxx
rhor(ir,isup)=rhor(ir,isup)+DBLE(v(ir))
rhor(ir,isdw)=rhor(ir,isdw)+AIMAG(v(ir))
END DO

43
CPV/cplib.f90
View File

@ -881,11 +881,11 @@ END FUNCTION
USE cvan, ONLY: nvb
USE ions_base, ONLY: nat, nsp, na
USE constants, ONLY: pi, fpi
USE grid_dimensions, ONLY: nr3, nnr => nrxx
USE grid_dimensions, ONLY: nr3, nrxx
USE gvecb, ONLY: ngb, npb, nmb, gxb
USE small_box, ONLY: omegab, tpibab
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, &
nr1bx, nr2bx, nr3bx, nnrb => nnrbx
nr1bx, nr2bx, nr3bx, nnrbx
USE qgb_mod, ONLY: qgb
USE electrons_base, ONLY: nspin
USE control_flags, ONLY: iprint, thdyn, tfor, tprnfor
@ -899,7 +899,7 @@ END FUNCTION
INTEGER irb(3,nat)
REAL(DP) rhovan(nhm*(nhm+1)/2,nat,nspin)
COMPLEX(DP) eigrb(ngb,nat)
REAL(DP) vr(nnr,nspin)
REAL(DP) vr(nrxx,nspin)
! output
REAL(DP) fion(3,nat)
! local
@ -924,7 +924,7 @@ END FUNCTION
!$omp parallel default(none) &
!$omp shared(nvb, na, nnrb, ngb, nh, qgb, eigrb, dfftb, irb, vr, nmb, npb, ci, deeq, &
!$omp shared(nvb, na, nnrbx, ngb, nh, qgb, eigrb, dfftb, irb, vr, nmb, npb, ci, deeq, &
!$omp fac, nspin ) &
!$omp private(mytid, ntids, is, ia, nfft, iv, jv, ijv, ig, isa, qv, itid, res, iss )
@ -937,7 +937,7 @@ END FUNCTION
#endif
ALLOCATE( qv( nnrb ) )
ALLOCATE( qv( nnrbx ) )
!
! calculation of deeq_i,lm = \int V_eff(r) q_i,lm(r) dr
!
@ -1029,13 +1029,13 @@ END FUNCTION
! -----------------------------------------------------------------
!$omp parallel default(none) &
!$omp shared(nvb, na, nnrb, ngb, nh, qgb, eigrb, dfftb, irb, vr, nmb, npb, ci, deeq, &
!$omp shared(nvb, na, nnrbx, ngb, nh, qgb, eigrb, dfftb, irb, vr, nmb, npb, ci, deeq, &
!$omp fac, nspin, rhovan, tpibab, gxb, fvan ) &
!$omp private(mytid, ntids, is, ia, ik, nfft, iv, jv, ijv, ig, isa, qv, itid, res, iss, &
!$omp fac1, fac2, facg1, facg2 )
ALLOCATE( qv( nnrb ) )
ALLOCATE( qv( nnrbx ) )
iss=1
isa=1
@ -1134,7 +1134,7 @@ END FUNCTION
! case nspin=2: up and down spin fft's combined into a single fft
! -----------------------------------------------------------------
ALLOCATE( qv( nnrb ) )
ALLOCATE( qv( nnrbx ) )
isup=1
isdw=2
isa=1
@ -1527,8 +1527,7 @@ END FUNCTION
USE mp, ONLY: mp_sum
USE gvecw, ONLY: ngw
USE reciprocal_vectors, ONLY: gstart
USE grid_dimensions, ONLY: nr1, nr2, nr3, &
nnr => nrxx
USE grid_dimensions, ONLY: nr1, nr2, nr3, nrxx
USE cell_base, ONLY: omega
USE cvan, ONLY: nvb, ish
USE uspp, ONLY: nhsa => nkb, nhsavb=>nkbus, qq
@ -1537,7 +1536,7 @@ END FUNCTION
!
IMPLICIT NONE
! input
REAL(dp) bec(nhsa,n), rhor(nnr,nspin)
REAL(dp) bec(nhsa,n), rhor(nrxx,nspin)
COMPLEX(dp) c(ngw,nx)
! local variables
INTEGER nup, ndw, ir, i, j, jj, ig, ia, is, iv, jv, inl, jnl
@ -1576,7 +1575,7 @@ END FUNCTION
! Becke's formula for spin polarization
!
spin1 = 0.0d0
DO ir=1,nnr
DO ir=1,nrxx
spin1 = spin1 - MIN(rhor(ir,1),rhor(ir,2))
END DO
CALL mp_sum( spin1, intra_image_comm )
@ -1671,7 +1670,7 @@ END FUNCTION
USE cell_base, ONLY: a1, a2, a3, tpiba2, h, ainv
USE reciprocal_vectors, ONLY: gstart, gg, g
USE recvecs_indexes, ONLY: np, nm
USE grid_dimensions, ONLY: nr1, nr2, nr3, nnr => nrxx
USE grid_dimensions, ONLY: nr1, nr2, nr3, nrxx
USE smooth_grid_dimensions, ONLY: nrxxs
USE electrons_base, ONLY: nspin
USE constants, ONLY: pi, fpi, au_gpa
@ -1700,8 +1699,8 @@ END FUNCTION
!
LOGICAL :: tlast, tfirst
INTEGER :: nfi
REAL(DP) rhor(nnr,nspin), rhos(nrxxs,nspin), fion(3,nat)
REAL(DP) rhoc(nnr), tau0(3,nat)
REAL(DP) rhor(nrxx,nspin), rhos(nrxxs,nspin), fion(3,nat)
REAL(DP) rhoc(nrxx), tau0(3,nat)
COMPLEX(DP) ei1(-nr1:nr1,nat), ei2(-nr2:nr2,nat), &
& ei3(-nr3:nr3,nat), eigrb(ngb,nat), &
& rhog(ngm,nspin), sfac(ngms,nsp)
@ -1749,7 +1748,7 @@ END FUNCTION
!
ht = TRANSPOSE( h )
!
ALLOCATE( v( nnr ) )
ALLOCATE( v( nrxx ) )
ALLOCATE( vs( nrxxs ) )
ALLOCATE( vtemp( ngm ) )
ALLOCATE( rhotmp( ngm ) )
@ -1960,12 +1959,12 @@ END FUNCTION
iss = 1
if (abivol.or.abisur) then
!$omp parallel do
do ir=1,nnr
do ir=1,nrxx
v(ir)=CMPLX( rhor( ir, iss ) + v_vol( ir ), 0.d0 ,kind=DP)
end do
else
!$omp parallel do
do ir=1,nnr
do ir=1,nrxx
v(ir)=CMPLX( rhor( ir, iss ), 0.d0 ,kind=DP)
end do
end if
@ -1987,13 +1986,13 @@ END FUNCTION
isdw=2
if (abivol.or.abisur) then
!$omp parallel do
do ir=1,nnr
do ir=1,nrxx
v(ir)=CMPLX ( rhor(ir,isup)+v_vol(ir), &
rhor(ir,isdw)+v_vol(ir),kind=DP)
end do
else
!$omp parallel do
do ir=1,nnr
do ir=1,nrxx
v(ir)=CMPLX (rhor(ir,isup),rhor(ir,isdw),kind=DP)
end do
end if
@ -2050,7 +2049,7 @@ END FUNCTION
CALL invfft('Dense',v, dfftp )
!
!$omp parallel do
DO ir=1,nnr
DO ir=1,nrxx
rhor(ir,iss)=DBLE(v(ir))
END DO
!
@ -2068,7 +2067,7 @@ END FUNCTION
!
CALL invfft('Dense',v, dfftp )
!$omp parallel do
DO ir=1,nnr
DO ir=1,nrxx
rhor(ir,isup)= DBLE(v(ir))
rhor(ir,isdw)=AIMAG(v(ir))
END DO

34
CPV/cplib_meta.f90
View File

@ -16,7 +16,7 @@
use reciprocal_vectors, only : g
use gvecs, only : ngms, nms, nps
use gvecw, only : ngw
use smooth_grid_dimensions, only : nnrs => nrxxs
use smooth_grid_dimensions, only : nrxxs
use cell_base, only : tpiba2
USE metagga, ONLY : kedtaus
USE fft_interfaces, ONLY : fwfft, invfft
@ -24,7 +24,7 @@
!
implicit none
!
complex(dp) c(ngw), ca(ngw), df(ngw), da(ngw),psi(nnrs)
complex(dp) c(ngw), ca(ngw), df(ngw), da(ngw),psi(nrxxs)
integer iss1, iss2
real(dp) fi, fip
! local variables
@ -42,7 +42,7 @@
end do
call invfft('Wave',psi,dffts )
! on smooth grids--> grids for charge density
do ir=1, nnrs
do ir=1, nrxxs
psi(ir) = CMPLX (kedtaus(ir,iss1)*DBLE(psi(ir)), &
kedtaus(ir,iss2)*AIMAG(psi(ir)),kind=DP)
end do
@ -72,8 +72,7 @@
use gvecw, only: ngw
use reciprocal_vectors, only: g
use recvecs_indexes, only: np, nm
use grid_dimensions, only: nr1, nr2, nr3, &
nr1x, nr2x, nr3x, nnr => nrxx
use grid_dimensions, only: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
use cell_base
use smooth_grid_dimensions, only: nrxxs
use electrons_base, only: nx => nbspx, n => nbsp, f, ispin, nspin
@ -213,7 +212,7 @@
psi(nm(1:ngms))=CONJG(kedtaug(1:ngms,iss))
psi(np(1:ngms))= kedtaug(1:ngms,iss)
call invfft('Dense',psi, dfftp )
kedtaur(1:nnr,iss)=DBLE(psi(1:nnr))
kedtaur(1:nrxx,iss)=DBLE(psi(1:nrxx))
else
! ==================================================================
@ -229,8 +228,8 @@
psi(np(ig))=kedtaug(ig,isup)+ci*kedtaug(ig,isdw)
end do
call invfft('Dense',psi, dfftp )
kedtaur(1:nnr,isup)= DBLE(psi(1:nnr))
kedtaur(1:nnr,isdw)=AIMAG(psi(1:nnr))
kedtaur(1:nrxx,isup)= DBLE(psi(1:nrxx))
kedtaur(1:nrxx,isdw)=AIMAG(psi(1:nrxx))
endif
@ -262,9 +261,8 @@
use cell_base, only: omega
use cell_base, only: a1, a2, a3, tpiba2
use recvecs_indexes, only: np, nm
use grid_dimensions, only: nr1, nr2, nr3, &
nr1x, nr2x, nr3x, nnr => nrxx
use smooth_grid_dimensions, only: nr1s, nr2s, nr3s, nnrs => nrxxs
use grid_dimensions, only: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
use smooth_grid_dimensions, only: nr1s, nr2s, nr3s, nrxxs
use electrons_base, only: nspin
use constants, only: pi, fpi
use energies, only: etot, eself, enl, ekin, epseu, esr, eht, exc
@ -284,7 +282,7 @@
integer iss, isup, isdw, ig, ir,i,j,k,is, ia
real(dp) dkedxc(3,3) !metagga
complex(dp) fp, fm, ci
complex(dp) v(nnr), vs(nnrs)
complex(dp) v(nrxx), vs(nrxxs)
!
ci=(0.d0,1.d0)
@ -309,7 +307,7 @@
!
if(nspin.eq.1) then
iss=1
do ir=1,nnr
do ir=1,nrxx
v(ir)=CMPLX(kedtaur(ir,iss),0.0d0,kind=DP)
end do
call fwfft('Dense',v, dfftp )
@ -321,7 +319,7 @@
isup=1
isdw=2
v(1:nnr)=CMPLX(kedtaur(1:nnr,isup),kedtaur(1:nnr,isdw),kind=DP)
v(1:nrxx)=CMPLX(kedtaur(1:nrxx,isup),kedtaur(1:nrxx,isdw),kind=DP)
call fwfft('Dense',v, dfftp )
do ig=1,ngm
fp=v(np(ig))+v(nm(ig))
@ -342,7 +340,7 @@
!
call invfft('Smooth',vs, dffts )
!
kedtaus(1:nnrs,iss)=DBLE(vs(1:nnrs))
kedtaus(1:nrxxs,iss)=DBLE(vs(1:nrxxs))
else
isup=1
isdw=2
@ -351,8 +349,8 @@
vs(nms(ig))=CONJG(kedtaug(ig,isup)) +ci*conjg(kedtaug(ig,isdw))
end do
call invfft('Smooth',vs, dffts )
kedtaus(1:nnrs,isup)= DBLE(vs(1:nnrs))
kedtaus(1:nnrs,isdw)=AIMAG(vs(1:nnrs))
kedtaus(1:nrxxs,isup)= DBLE(vs(1:nrxxs))
kedtaus(1:nrxxs,isdw)=AIMAG(vs(1:nrxxs))
endif
!calculate dkedxc in real space on smooth grids !metagga
if(tpre) then
@ -360,7 +358,7 @@
do j=1,3
do i=1,3
dkedxc(i,j)=0.d0
do ir=1,nnrs
do ir=1,nrxxs
!2.d0 : because kedtau = 0.5d0 d_Exc/d_kedtau
dkedxc(i,j)= dkedxc(i,j)+kedtaus(ir,iss)*2.d0*&
dkedtaus(ir,i,j,iss)

76
CPV/exch_corr.f90
View File

@ -17,7 +17,7 @@
use funct, only : dft_is_gradient, dft_is_meta
use gvecp, only : ngm
use gvecs, only : ngms
use grid_dimensions, only : nr1, nr2, nr3, nnr => nrxx
use grid_dimensions, only : nr1, nr2, nr3, nrxx
use cell_base, only : ainv, omega, h
use ions_base, only : nsp
use control_flags, only : tpre, iprsta
@ -47,7 +47,7 @@
! output
! rhor contains the exchange-correlation potential
!
real(DP) :: rhor( nnr, nspin ), rhoc( nnr )
real(DP) :: rhor( nrxx, nspin ), rhoc( nrxx )
real(DP) :: dxc( 3, 3 ), exc
real(DP) :: dcc( 3, 3 ), drc( 3, 3 )
!
@ -68,7 +68,7 @@
!
if ( dft_is_gradient() ) then
!
allocate( gradr( nnr, 3, nspin ) )
allocate( gradr( nrxx, 3, nspin ) )
call fillgrad( nspin, rhog, gradr )
!
else
@ -88,9 +88,9 @@
! allocate the sic_arrays
!
ALLOCATE( self_rho( nnr, nspin ) )
ALLOCATE( self_rho( nrxx, nspin ) )
ALLOCATE( self_rhog(ngm, nspin ) )
IF( dft_is_gradient() ) ALLOCATE( self_gradr( nnr, 3, nspin ) )
IF( dft_is_gradient() ) ALLOCATE( self_gradr( nrxx, 3, nspin ) )
self_rho(:, 1) = rhor( :, 2)
self_rho(:, 2) = rhor( :, 2)
@ -109,14 +109,14 @@
!
if( dft_is_meta() ) then
!
call tpssmeta( nnr, nspin, gradr, rhor, kedtaur, exc )
call tpssmeta( nrxx, nspin, gradr, rhor, kedtaur, exc )
!
else
!
CALL exch_corr_cp(nnr, nspin, gradr, rhor, exc)
CALL exch_corr_cp(nrxx, nspin, gradr, rhor, exc)
!
IF ( ttsic ) THEN
CALL exch_corr_cp(nnr, nspin, self_gradr, self_rho, self_exc)
CALL exch_corr_cp(nrxx, nspin, self_gradr, self_rho, self_exc)
self_exc = sic_alpha * (exc - self_exc)
exc = exc - self_exc
END IF
@ -142,7 +142,7 @@
do iss = 1, nspin
do j=1,3
do i=1,3
do ir=1,nnr
do ir=1,nrxx
dxc(i,j) = dxc(i,j) + rhor( ir, iss ) * drhor( ir, iss, i, j )
end do
end do
@ -220,7 +220,7 @@
!
dcc = 0.0d0
!
IF( nlcc_any ) CALL denlcc( nnr, nspin, rhor, sfac, drhocg, dcc )
IF( nlcc_any ) CALL denlcc( nrxx, nspin, rhor, sfac, drhocg, dcc )
!
! DEBUG
!
@ -234,7 +234,7 @@
IF( nlcc_any ) THEN
do j=1,3
do i=1,3
do ir=1,nnr
do ir=1,nrxx
drc(i,j) = drc(i,j) + rhor( ir, iss ) * rhoc( ir ) * ainv(j,i)
end do
end do
@ -270,7 +270,7 @@
use reciprocal_vectors, only: g
use recvecs_indexes, only: np, nm
use gvecp, only: ngm
use grid_dimensions, only: nr1, nr2, nr3, nnr => nrxx, nr1x, nr2x, nr3x
use grid_dimensions, only: nr1, nr2, nr3, nrxx, nr1x, nr2x, nr3x
use cell_base, only: ainv, tpiba, omega
use cp_main_variables, only: drhog
USE fft_interfaces, ONLY: fwfft, invfft
@ -279,7 +279,7 @@
implicit none
! input
integer nspin
real(DP) :: gradr( nnr, 3, nspin ), rhor( nnr, nspin ), dexc( 3, 3 )
real(DP) :: gradr( nrxx, 3, nspin ), rhor( nrxx, nspin ), dexc( 3, 3 )
complex(DP) :: rhog( ngm, nspin )
!
complex(DP), allocatable:: v(:)
@ -287,7 +287,7 @@
complex(DP) :: ci, fp, fm
integer :: iss, ig, ir, i,j
!
allocate(v(nnr))
allocate(v(nrxx))
allocate(x(ngm))
allocate(vtemp(ngm))
!
@ -299,7 +299,7 @@
! _________________________________________________________________
! second part xc-potential: 3 forward ffts
!
do ir=1,nnr
do ir=1,nrxx
v(ir)=CMPLX(gradr(ir,1,iss),0.d0,kind=DP)
end do
call fwfft('Dense',v, dfftp )
@ -320,7 +320,7 @@
end do
endif
!
do ir=1,nnr
do ir=1,nrxx
v(ir)=CMPLX(gradr(ir,2,iss),gradr(ir,3,iss),kind=DP)
end do
call fwfft('Dense',v, dfftp )
@ -355,7 +355,7 @@
! _________________________________________________________________
! second part xc-potential: 1 inverse fft
!
do ig=1,nnr
do ig=1,nrxx
v(ig)=(0.0d0,0.0d0)
end do
do ig=1,ngm
@ -363,7 +363,7 @@
v(nm(ig))=CONJG(x(ig))
end do
call invfft('Dense',v, dfftp )
do ir=1,nnr
do ir=1,nrxx
rhor(ir,iss)=rhor(ir,iss)-DBLE(v(ir))
end do
end do
@ -383,17 +383,17 @@
!
!=----------------------------------------------------------------------------=!
subroutine exch_corr_wrapper(nnr, nspin, grhor, rhor, etxc, v, h)
subroutine exch_corr_wrapper(nrxx, nspin, grhor, rhor, etxc, v, h)
use kinds, only: DP
use funct, only: dft_is_gradient, get_igcc, &
xc, xc_spin, gcxc, gcx_spin, gcc_spin, gcc_spin_more
implicit none
integer, intent(in) :: nnr
integer, intent(in) :: nrxx
integer, intent(in) :: nspin
real(DP), intent(in) :: grhor( nnr, 3, nspin )
real(DP) :: h( nnr, nspin, nspin )
real(DP), intent(in) :: rhor( nnr, nspin )
real(DP) :: v( nnr, nspin )
real(DP), intent(in) :: grhor( nrxx, 3, nspin )
real(DP) :: h( nrxx, nspin, nspin )
real(DP), intent(in) :: rhor( nrxx, nspin )
real(DP) :: v( nrxx, nspin )
real(DP) :: etxc
integer :: ir, is, k
real(DP) :: rup, rdw, ex, ec, vx(2), vc(2)
@ -419,7 +419,7 @@ subroutine exch_corr_wrapper(nnr, nspin, grhor, rhor, etxc, v, h)
! spin-unpolarized case
!
!$omp parallel do private( rhox, arhox, ex, ec, vx, vc ), reduction(+:etxc)
do ir = 1, nnr
do ir = 1, nrxx
rhox = rhor (ir, nspin)
arhox = abs (rhox)
if (arhox.gt.1.d-30) then
@ -439,7 +439,7 @@ subroutine exch_corr_wrapper(nnr, nspin, grhor, rhor, etxc, v, h)
neg (1) = 0
neg (2) = 0
neg (3) = 0
do ir = 1, nnr
do ir = 1, nrxx
rhox = rhor(ir,1) + rhor(ir,2)
arhox = abs(rhox)
if (arhox.gt.1.d-30) then
@ -466,7 +466,7 @@ subroutine exch_corr_wrapper(nnr, nspin, grhor, rhor, etxc, v, h)
if( debug_xc ) then
open(unit=17,form='unformatted')
write(17) nnr, nspin
write(17) nrxx, nspin
write(17) rhor
write(17) grhor
close(17)
@ -483,7 +483,7 @@ subroutine exch_corr_wrapper(nnr, nspin, grhor, rhor, etxc, v, h)
!
!$omp parallel do &
!$omp private( is, grho2, arho, segno, sx, sc, v1x, v2x, v1c, v2c ), reduction(+:etxc)
do k = 1, nnr
do k = 1, nrxx
!
grho2 (1) = grhor(k, 1, 1)**2 + grhor(k, 2, 1)**2 + grhor(k, 3, 1)**2
arho = abs (rhor (k, 1) )
@ -512,7 +512,7 @@ subroutine exch_corr_wrapper(nnr, nspin, grhor, rhor, etxc, v, h)
!
! spin-polarised case
!
do k = 1, nnr
do k = 1, nrxx
do is = 1, nspin
grho2 (is) = grhor(k, 1, is)**2 + grhor(k, 2, is)**2 + grhor(k, 3, is)**2
enddo
@ -583,28 +583,28 @@ end subroutine exch_corr_wrapper
!
!=----------------------------------------------------------------------------=!
subroutine exch_corr_cp(nnr,nspin,grhor,rhor,etxc)
subroutine exch_corr_cp(nrxx,nspin,grhor,rhor,etxc)
use kinds, only: DP
use funct, only: dft_is_gradient
implicit none
integer, intent(in) :: nnr
integer, intent(in) :: nrxx
integer, intent(in) :: nspin
real(DP) :: grhor( nnr, 3, nspin )
real(DP) :: rhor( nnr, nspin )
real(DP) :: grhor( nrxx, 3, nspin )
real(DP) :: rhor( nrxx, nspin )
real(DP) :: etxc
integer :: k, ipol
real(DP) :: grup, grdw
real(DP), allocatable :: v(:,:)
real(DP), allocatable :: h(:,:,:)
!
allocate( v( nnr, nspin ) )
allocate( v( nrxx, nspin ) )
if( dft_is_gradient() ) then
allocate( h( nnr, nspin, nspin ) )
allocate( h( nrxx, nspin, nspin ) )
else
allocate( h( 1, 1, 1 ) )
endif
!
call exch_corr_wrapper(nnr,nspin,grhor,rhor,etxc,v,h)
call exch_corr_wrapper(nrxx,nspin,grhor,rhor,etxc,v,h)
if( dft_is_gradient() ) then
!
@ -615,7 +615,7 @@ subroutine exch_corr_cp(nnr,nspin,grhor,rhor,etxc)
!
do ipol = 1, 3
!$omp do
do k = 1, nnr
do k = 1, nrxx
grhor (k, ipol, 1) = h (k, 1, 1) * grhor (k, ipol, 1)
enddo
!$omp end do
@ -626,7 +626,7 @@ subroutine exch_corr_cp(nnr,nspin,grhor,rhor,etxc)
!
do ipol = 1, 3
!$omp do
do k = 1, nnr
do k = 1, nrxx
grup = grhor (k, ipol, 1)
grdw = grhor (k, ipol, 2)
grhor (k, ipol, 1) = h (k, 1, 1) * grup + h (k, 1, 2) * grdw

25
CPV/fft.f90
View File

@ -254,17 +254,16 @@
! nfft=2 add imaginary part of qv(r) to real part of array vr(r)
!
USE kinds, ONLY: dp
USE grid_dimensions, ONLY: nr1, nr2, nr3, &
nr1x, nr2x, nnr => nrxx
USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nrxx
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, &
nr1bx, nr2bx, nnrb => nnrbx
nr1bx, nr2bx, nnrbx
USE fft_base, ONLY: dfftp
USE mp_global, ONLY: me_image
IMPLICIT NONE
INTEGER, INTENT(in):: nfft, irb(3)
REAL(dp), INTENT(in):: qv(2,nnrb)
COMPLEX(dp), INTENT(inout):: vr(nnr)
REAL(dp), INTENT(in):: qv(2,nnrbx)
COMPLEX(dp), INTENT(inout):: vr(nrxx)
!
INTEGER ir1, ir2, ir3, ir, ibig1, ibig2, ibig3, ibig
INTEGER me
@ -312,18 +311,17 @@
! irb : position of the box in the dense grid
!
USE kinds, ONLY: dp
USE grid_dimensions, ONLY: nr1, nr2, nr3, &
nr1x, nr2x, nnr => nrxx
USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nrxx
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, &
nr1bx, nr2bx, nnrb => nnrbx
nr1bx, nr2bx, nnrbx
USE fft_base, ONLY: dfftp
USE mp_global, ONLY: me_image
!
IMPLICIT NONE
!
INTEGER, INTENT(in):: irb(3)
COMPLEX(dp), INTENT(in):: qv(nnrb)
COMPLEX(dp), INTENT(inout):: v(nnr)
COMPLEX(dp), INTENT(in):: qv(nnrbx)
COMPLEX(dp), INTENT(inout):: v(nrxx)
!
INTEGER ir1, ir2, ir3, ir, ibig1, ibig2, ibig3, ibig
INTEGER me
@ -370,15 +368,14 @@
! Parallel execution: remember to sum the contributions from other nodes
!
USE kinds, ONLY: dp
USE grid_dimensions, ONLY: nr1, nr2, nr3, &
nr1x, nr2x, nnr => nrxx
USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nrxx
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, &
nr1bx, nr2bx, nnrb => nnrbx
nr1bx, nr2bx, nnrbx
USE fft_base, ONLY: dfftp
USE mp_global, ONLY: me_image
IMPLICIT NONE
INTEGER, INTENT(in):: nfft, irb(3)
REAL(dp), INTENT(in):: qv(2,nnrb), vr(nnr)
REAL(dp), INTENT(in):: qv(2,nnrbx), vr(nrxx)
!
INTEGER ir1, ir2, ir3, ir, ibig1, ibig2, ibig3, ibig
INTEGER me

33
CPV/gradrho.f90
View File

@ -21,29 +21,26 @@ SUBROUTINE gradrho(nspin,rhog,drho,d2rho,dxdyrho,dxdzrho,dydzrho)
use recvecs_indexes
USE fft_interfaces, ONLY: invfft
USE fft_base, ONLY: dfftp
use grid_dimensions, only : nr1, nr2, nr3, nr1x, nr2x, nr3x, &
& nnr=> nrxx
! use grid_dimensions, only: nr1, nr2, nr3, &
! nr1x, nr2x, nr3x, nnr => nrxx
use grid_dimensions, only : nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
!
implicit none
! input
integer nspin
complex(kind=8) rhog(ngm,nspin)
! output
real(kind=8) drho(3,nnr), d2rho(3,nnr), &
& dxdyrho(nnr), dxdzrho(nnr), &
& dydzrho(nnr)
real(kind=8) drho(3,nrxx), d2rho(3,nrxx), &
& dxdyrho(nrxx), dxdzrho(nrxx), &
& dydzrho(nrxx)
! local
complex(kind=8), allocatable:: v(:), w(:)
complex(kind=8) ci
integer iss, ig, ir, j
!
!
allocate(v(nnr))
allocate(w(nnr))
allocate(v(nrxx))
allocate(w(nrxx))
ci=(0.0d0,1.0d0)
do ir = 1,nnr
do ir = 1,nrxx
do j = 1,3
drho(j,ir) = 0.d0
d2rho(j,ir) = 0.d0
@ -54,7 +51,7 @@ SUBROUTINE gradrho(nspin,rhog,drho,d2rho,dxdyrho,dxdzrho,dydzrho)
end do
do iss=1,nspin
do ig=1,nnr
do ig=1,nrxx
v(ig)=(0.0d0,0.0d0)
w(ig)=(0.0d0,0.0d0)
end do
@ -66,12 +63,12 @@ SUBROUTINE gradrho(nspin,rhog,drho,d2rho,dxdyrho,dxdzrho,dydzrho)
end do
call invfft('Dense',v, dfftp )
call invfft('Dense',w, dfftp )
do ir=1,nnr
do ir=1,nrxx
drho(1,ir)=drho(1,ir)+real(v(ir))
d2rho(1,ir)=d2rho(1,ir)+real(w(ir))
end do
!
do ig=1,nnr
do ig=1,nrxx
v(ig)=(0.0d0,0.0d0)
w(ig)=(0.0d0,0.0d0)
end do
@ -87,14 +84,14 @@ SUBROUTINE gradrho(nspin,rhog,drho,d2rho,dxdyrho,dxdzrho,dydzrho)
end do
call invfft('Dense',v, dfftp )
call invfft('Dense',w, dfftp )
do ir=1,nnr
do ir=1,nrxx
drho(2,ir)=drho(2,ir)+real(v(ir))
drho(3,ir)=drho(3,ir)+aimag(v(ir))
d2rho(2,ir)=d2rho(2,ir)+real(w(ir))
d2rho(3,ir)=d2rho(3,ir)+aimag(w(ir))
end do
do ig=1,nnr
do ig=1,nrxx
v(ig)=(0.0d0,0.0d0)
end do
do ig=1,ngm
@ -102,11 +99,11 @@ SUBROUTINE gradrho(nspin,rhog,drho,d2rho,dxdyrho,dxdzrho,dydzrho)
v(nm(ig))=conjg(v(np(ig)))
end do
call invfft('Dense',v, dfftp )
do ir=1,nnr
do ir=1,nrxx
dxdyrho(ir)=dxdyrho(ir)+real(v(ir))
end do
!
do ig=1,nnr
do ig=1,nrxx
v(ig)=(0.0d0,0.0d0)
end do
do ig=1,ngm
@ -117,7 +114,7 @@ SUBROUTINE gradrho(nspin,rhog,drho,d2rho,dxdyrho,dxdzrho,dydzrho)
& ci*conjg(g(2,ig)*g(3,ig)*rhog(ig,iss)))
end do
call invfft('Dense',v, dfftp )
do ir=1,nnr
do ir=1,nrxx
dxdzrho(ir)=dxdzrho(ir)+real(v(ir))
dydzrho(ir)=dydzrho(ir)+aimag(v(ir))
end do

4
CPV/init.f90
View File

@ -22,12 +22,12 @@
USE kinds, ONLY: dp
use io_global, only: stdout, ionode
use control_flags, only: gamma_only
use grid_dimensions, only: nr1, nr2, nr3, nr1x, nr2x, nr3x, nnr => nrxx
use grid_dimensions, only: nr1, nr2, nr3, nr1x, nr2x, nr3x
use cell_base, only: ainv, a1, a2, a3
use cell_base, only: omega, alat
use small_box, only: a1b, a2b, a3b, omegab, ainvb, tpibab, small_box_set
use small_box, only: alatb, b1b, b2b, b3b
use smallbox_grid_dimensions, only: nr1b, nr2b, nr3b, nr1bx, nr2bx, nr3bx, nnrb => nnrbx
use smallbox_grid_dimensions, only: nr1b, nr2b, nr3b, nr1bx, nr2bx, nr3bx
use smooth_grid_dimensions, only: nr1s, nr2s, nr3s, nr1sx, nr2sx, nr3sx, nrxxs
USE grid_subroutines, ONLY: realspace_grids_init, realspace_grids_para
USE reciprocal_vectors, ONLY: mill_g, g2_g, bi1, bi2, bi3

24
CPV/inner_loop_cold.f90
View File

@ -45,14 +45,12 @@
USE cvan, ONLY: nvb, ish
USE ions_base, ONLY: na, nat, pmass, nax, nsp, rcmax
USE grid_dimensions, &
ONLY: nnr => nrxx, nr1, nr2, nr3
ONLY: nrxx, nr1, nr2, nr3
USE cell_base, ONLY: ainv, a1, a2, a3
USE cell_base, ONLY: omega, alat
USE cell_base, ONLY: h, hold, deth, wmass, tpiba2
USE smooth_grid_dimensions, &
ONLY: nrxxs, nr1s, nr2s, nr3s
USE smallbox_grid_dimensions, &
ONLY: nnrb => nnrbx, nr1b, nr2b, nr3b
USE local_pseudo, ONLY: vps, rhops
USE io_global, ONLY: io_global_start, stdout, ionode, &
ionode_id
@ -91,11 +89,11 @@
INTEGER :: irb( 3, nat )
COMPLEX (kind=DP) :: eigrb( ngb, nat )
REAL(kind=DP) :: rhor( nnr, nspin )
REAL(kind=DP) :: vpot( nnr, nspin )
REAL(kind=DP) :: rhor( nrxx, nspin )
REAL(kind=DP) :: vpot( nrxx, nspin )
COMPLEX(kind=DP) :: rhog( ngm, nspin )
REAL(kind=DP) :: rhos( nrxxs, nspin )
REAL(kind=DP) :: rhoc( nnr )
REAL(kind=DP) :: rhoc( nrxx )
COMPLEX(kind=DP) :: ei1( nr1:nr1, nat )
COMPLEX(kind=DP) :: ei2( nr2:nr2, nat )
COMPLEX(kind=DP) :: ei3( nr3:nr3, nat )
@ -359,14 +357,12 @@
USE cvan, ONLY: nvb, ish
USE ions_base, ONLY: na, nat, pmass, nax, nsp, rcmax
USE grid_dimensions, &
ONLY: nnr => nrxx, nr1, nr2, nr3
ONLY: nrxx, nr1, nr2, nr3
USE cell_base, ONLY: ainv, a1, a2, a3
USE cell_base, ONLY: omega, alat
USE cell_base, ONLY: h, hold, deth, wmass, tpiba2
USE smooth_grid_dimensions, &
ONLY: nrxxs, nr1s, nr2s, nr3s
USE smallbox_grid_dimensions, &
ONLY: nnrb => nnrbx, nr1b, nr2b, nr3b
USE local_pseudo, ONLY: vps, rhops
USE io_global, ONLY: io_global_start, stdout, ionode, &
ionode_id
@ -398,11 +394,11 @@
INTEGER :: irb( 3, nat )
COMPLEX (kind=DP) :: eigrb( ngb, nat )
REAL(kind=DP) :: rhor( nnr, nspin )
REAL(kind=DP) :: vpot( nnr, nspin )
REAL(kind=DP) :: rhor( nrxx, nspin )
REAL(kind=DP) :: vpot( nrxx, nspin )
COMPLEX(kind=DP) :: rhog( ngm, nspin )
REAL(kind=DP) :: rhos( nrxxs, nspin )
REAL(kind=DP) :: rhoc( nnr )
REAL(kind=DP) :: rhoc( nrxx )
COMPLEX(kind=DP) :: ei1( nr1:nr1, nat )
COMPLEX(kind=DP) :: ei2( nr2:nr2, nat )
COMPLEX(kind=DP) :: ei3( nr3:nr3, nat )
@ -557,14 +553,12 @@
USE cvan, ONLY: nvb, ish
USE ions_base, ONLY: na, nat, pmass, nax, nsp, rcmax
USE grid_dimensions, &
ONLY: nnr => nrxx, nr1, nr2, nr3
ONLY: nrxx, nr1, nr2, nr3
USE cell_base, ONLY: ainv, a1, a2, a3
USE cell_base, ONLY: omega, alat
USE cell_base, ONLY: h, hold, deth, wmass, tpiba2
USE smooth_grid_dimensions, &
ONLY: nrxxs, nr1s, nr2s, nr3s
USE smallbox_grid_dimensions, &
ONLY: nnrb => nnrbx, nr1b, nr2b, nr3b
USE local_pseudo, ONLY: vps, rhops
USE io_global, ONLY: io_global_start, stdout, ionode, &
ionode_id

24
CPV/nlcc.f90
View File

@ -185,7 +185,7 @@
USE kinds, ONLY: DP
use electrons_base, only: nspin
use gvecb, only: gxb, ngb, npb, nmb
use grid_dimensions, only: nr1, nr2, nr3, nnr => nrxx
use grid_dimensions, only: nr1, nr2, nr3, nrxx
use cell_base, only: omega
use ions_base, only: nsp, na, nat
use small_box, only: tpibab
@ -195,14 +195,14 @@
use fft_base, only: dfftb
use reciprocal_vectors, only: gstart
use smallbox_grid_dimensions, only: nr1b, nr2b, nr3b, &
nr1bx, nr2bx, nr3bx, nnrb => nnrbx
nr1bx, nr2bx, nr3bx, nnrbx
implicit none
! input
integer, intent(in) :: irb(3,nat)
complex(dp), intent(in):: eigrb(ngb,nat)
real(dp), intent(in) :: vxc(nnr,nspin)
real(dp), intent(in) :: vxc(nrxx,nspin)
! output
real(dp), intent(inout):: fion1(3,nat)
! local
@ -224,13 +224,13 @@
fac = omega/DBLE(nr1*nr2*nr3*nspin)
!$omp parallel default(none) &
!$omp shared(nsp, na, nnrb, ngb, eigrb, dfftb, irb, nmb, npb, ci, rhocb, &
!$omp shared(nsp, na, nnrbx,ngb, eigrb, dfftb, irb, nmb, npb, ci, rhocb, &
!$omp gxb, nat, fac, upf, vxc, nspin, tpibab, fion1 ) &
!$omp private(mytid, ntids, is, ia, nfft, ig, isa, qv, itid, res, ix, fcc, facg, iss )
allocate( fcc( 3, nat ) )
allocate( qv( nnrb ) )
allocate( qv( nnrbx ) )
fcc(:,:) = 0.d0
@ -338,21 +338,21 @@
use kinds, only: dp
use ions_base, only: nsp, na, nat
use uspp_param, only: upf
use grid_dimensions, only: nr3, nnr => nrxx
use grid_dimensions, only: nr3, nrxx
use gvecb, only: ngb, npb, nmb
use control_flags, only: iprint
use core, only: rhocb
use fft_interfaces, only: invfft
use fft_base, only: dfftb
use smallbox_grid_dimensions, only: nr1b, nr2b, nr3b, &
nr1bx, nr2bx, nr3bx, nnrb => nnrbx
nr1bx, nr2bx, nr3bx, nnrbx
implicit none
! input
integer, intent(in) :: irb(3,nat)
complex(dp), intent(in):: eigrb(ngb,nat)
! output
real(dp), intent(out) :: rhoc(nnr)
real(dp), intent(out) :: rhoc(nrxx)
! local
integer nfft, ig, is, ia, isa
complex(dp) ci
@ -367,15 +367,15 @@
call start_clock( 'set_cc' )
ci=(0.d0,1.d0)
allocate( wrk1 ( nnr ) )
allocate( wrk1 ( nrxx ) )
wrk1 (:) = (0.d0, 0.d0)
!
!$omp parallel default(none) &
!$omp shared(nsp, na, nnrb, ngb, eigrb, dfftb, irb, nmb, npb, ci, rhocb, &
!$omp shared(nsp, na, nnrbx, ngb, eigrb, dfftb, irb, nmb, npb, ci, rhocb, &
!$omp nat, upf, wrk1 ) &
!$omp private(mytid, ntids, is, ia, nfft, ig, isa, qv, itid )
allocate( qv ( nnrb ) )
allocate( qv ( nnrbx ) )
!
isa = 0
@ -442,7 +442,7 @@
!$omp end parallel
call dcopy( nnr, wrk1, 2, rhoc, 1 )
call dcopy( nrxx, wrk1, 2, rhoc, 1 )
deallocate( wrk1 )
!

6
CPV/vanderwaals.f90
View File

@ -23,7 +23,7 @@
!---------------------------------
subroutine VdW(evdw, taus, nat, na, nsp, fion, box)
USE constants, ONLY: au => BOHR_RADIUS_ANGS
USE constants, ONLY: bohr_radius_angs
USE cell_base, ONLY: s_to_r, boxdimensions
USE mp_global, ONLY: me_image, root_image
@ -130,13 +130,13 @@
ff = alp * (rcc - dist)
dist6 = dist**6
fun = - CSP1 / dist6 * cutofun_vdw(ff) / (au)**6
fun = - CSP1 / dist6 * cutofun_vdw(ff) / bohr_radius_angs**6
if(dist.lt.rcut) then
fact = 0.d0
else
fact = (6.d0 * CSP1/dist**7 * cutofun_vdw(ff) + &
alp * dcutofun_vdw(ff) * CSP1/dist6) / (au)**6
alp * dcutofun_vdw(ff) * CSP1/dist6) / bohr_radius_angs**6
endif
evdw = evdw + fun

22
CPV/vol_clu.f90
View File

@ -29,7 +29,7 @@ SUBROUTINE vol_clu(rho_real,rho_g,s_fac,flag)
use control_flags, only: tpre
use fft_base, ONLY : dfftp
USE fft_interfaces, ONLY: invfft
use grid_dimensions,only: nr1, nr2, nr3, nr1x, nr2x, nr3x, nnr => nrxx
use grid_dimensions,only: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
use pres_ai_mod, only: rho_thr, n_cntr, cntr, step_rad, fill_vac, &
& delta_eps, delta_sigma, axis, &
& abisur, dthr, Surf_t, rho_gaus, v_vol, &
@ -52,7 +52,7 @@ SUBROUTINE vol_clu(rho_real,rho_g,s_fac,flag)
real(kind=8) dx, dxx, xcc(4500)
real(kind=8) weight0, wpiu, wmeno, maxr, minr
real(kind=8) tau00(3), dist
real(kind=8) rho_real(nnr,nspin), rhoc
real(kind=8) rho_real(nrxx,nspin), rhoc
real(kind=8) alfa(nsx), alfa0, sigma, hgt
real(kind=8) pos_cry(3), pos_car(3), pos_aux(3)
real(kind=8) pos_cry0(3), dpvdh(3,3)
@ -79,12 +79,12 @@ SUBROUTINE vol_clu(rho_real,rho_g,s_fac,flag)
integer shift(nproc), incr(nproc), ppp(nproc)
integer displs(nproc), ip, me
#endif
if (abisur) allocate(drho(3,nnr))
if (abisur) allocate(d2rho(3,nnr))
if (abisur) allocate(dxdyrho(nnr))
if (abisur) allocate(dxdzrho(nnr))
if (abisur) allocate(dydzrho(nnr))
allocate(psi(nnr))
if (abisur) allocate(drho(3,nrxx))
if (abisur) allocate(d2rho(3,nrxx))
if (abisur) allocate(dxdyrho(nrxx))
if (abisur) allocate(dxdzrho(nrxx))
if (abisur) allocate(dydzrho(nrxx))
allocate(psi(nrxx))
call start_clock( 'vol_clu' )
@ -259,7 +259,7 @@ SUBROUTINE vol_clu(rho_real,rho_g,s_fac,flag)
psi(nm(ig)) = conjg(rhotmp(ig,1))
end do
call invfft('Dense',psi, dfftp )
do ir = 1,nnr
do ir = 1,nrxx
rho_gaus(ir) = real(psi(ir))
end do
else
@ -268,7 +268,7 @@ SUBROUTINE vol_clu(rho_real,rho_g,s_fac,flag)
psi(nm(ig)) = conjg(rhotmp(ig,1)) + ci*conjg(rhotmp(ig,2))
end do
call invfft('Dense',psi, dfftp )
do ir = 1,nnr
do ir = 1,nrxx
rho_gaus(ir) = real(psi(ir))+aimag(psi(ir))
end do
end if
@ -277,7 +277,7 @@ SUBROUTINE vol_clu(rho_real,rho_g,s_fac,flag)
e_j = 0.d0
do ir = 1,nnr
do ir = 1,nrxx
v_vol(ir) = 0.d0

9
CPV/wf.f90
View File

@ -764,7 +764,7 @@ SUBROUTINE ddyn( m, Omat, Umat, b1, b2, b3 )
USE wannier_base, ONLY : wf_friction, nsteps, tolw, adapt, wf_q, &
weight, nw, wfdt
USE cell_base, ONLY : alat
USE constants, ONLY : tpi, autoaf => BOHR_RADIUS_ANGS
USE constants, ONLY : tpi, bohr_radius_angs
USE electrons_base, ONLY : nbsp
USE control_flags, ONLY : iprsta
USE mp_global, ONLY : me_image
@ -977,7 +977,7 @@ SUBROUTINE ddyn( m, Omat, Umat, b1, b2, b3 )
DO i=1, m
!
mt=1.D0-DBLE(Oc(:,i,i)*CONJG(Oc(:,i,i)))
sp = (alat*autoaf/tpi)**2*SUM(mt*weight)
sp = (alat*bohr_radius_angs/tpi)**2*SUM(mt*weight)
!
IF(me.EQ.1) THEN
WRITE(iunit, '(f10.7)') sp
@ -2492,7 +2492,7 @@ SUBROUTINE wfsteep( m, Omat, Umat, b1, b2, b3 )
USE wannier_base, ONLY : nw, weight, nit, tolw, wfdt, maxwfdt, nsd
USE control_flags, ONLY : iprsta
USE cell_base, ONLY : alat
USE constants, ONLY : tpi, autoaf => BOHR_RADIUS_ANGS
USE constants, ONLY : tpi, bohr_radius_angs
USE mp_global, ONLY : me_image
USE printout_base, ONLY : printout_base_open, printout_base_unit, &
printout_base_close
@ -2815,7 +2815,7 @@ SUBROUTINE wfsteep( m, Omat, Umat, b1, b2, b3 )
DO i=1, m
!
mt=1.D0-DBLE(Oc(:,i,i)*CONJG(Oc(:,i,i)))
sp = (alat*autoaf/tpi)**2*SUM(mt*weight)
sp = (alat*bohr_radius_angs/tpi)**2*SUM(mt*weight)
!
IF(me.EQ.1) THEN
WRITE(iunit, '(f10.7)') sp
@ -2942,7 +2942,6 @@ SUBROUTINE jacobi_rotation( m, Omat, Umat, b1, b2, b3 )
! in the Chair of Atomic Scale Simulation in Lausanne (Switzerland)
! under the direction of Prof. Alfredo Pasquarello.
!
REAL(DP), PARAMETER :: autoaf=0.529177d0
INTEGER, intent(in) :: m
COMPLEX(DP), DIMENSION(nw, m, m), intent(inout) :: Omat
REAL(DP), DIMENSION(m, m), intent(inout) :: Umat