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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 reciprocal_vectors, only: gstart
use cvan, only: nvb, ish use cvan, only: nvb, ish
use ions_base, only: na, nat, pmass, nax, nsp, rcmax 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: ainv, a1, a2, a3
use cell_base, only: omega, alat use cell_base, only: omega, alat
use cell_base, only: h, hold, deth, wmass, tpiba2 use cell_base, only: h, hold, deth, wmass, tpiba2
use smooth_grid_dimensions, only: nrxxs use smooth_grid_dimensions, only: nrxxs
use smallbox_grid_dimensions, only: nnrb => nnrbx, nr1b, nr2b, nr3b
use local_pseudo, only: vps, rhops use local_pseudo, only: vps, rhops
use io_global, ONLY : io_global_start, stdout, ionode, ionode_id 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 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) real(dp) :: becdr(nhsa,nspin*nlax,3)
integer irb(3,nat) integer irb(3,nat)
complex(dp) :: eigrb(ngb,nat) complex(dp) :: eigrb(ngb,nat)
real(dp) :: rhor(nnr,nspin) real(dp) :: rhor(nrxx,nspin)
real(dp) :: vpot(nnr,nspin) real(dp) :: vpot(nrxx,nspin)
complex(dp) :: rhog(ngm,nspin) complex(dp) :: rhog(ngm,nspin)
real(dp) :: rhos(nrxxs,nspin) real(dp) :: rhos(nrxxs,nspin)
real(dp) :: rhoc(nnr) real(dp) :: rhoc(nrxx)
complex(dp) :: ei1(-nr1:nr1,nat) complex(dp) :: ei1(-nr1:nr1,nat)
complex(dp) :: ei2(-nr2:nr2,nat) complex(dp) :: ei2(-nr2:nr2,nat)
complex(dp) :: ei3(-nr3:nr3,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 ions_base, ONLY: na, nsp, nat
USE cvan, ONLY: nvb USE cvan, ONLY: nvb
USE uspp_param, ONLY: nhm, nh 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 electrons_base, ONLY: nspin
USE gvecb, ONLY: ngb, npb, nmb USE gvecb, ONLY: ngb, npb, nmb
USE gvecp, ONLY: ngm 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 cell_base, ONLY: ainv
USE qgb_mod, ONLY: qgb USE qgb_mod, ONLY: qgb
USE dqgb_mod, ONLY: dqgb USE dqgb_mod, ONLY: dqgb
@ -783,12 +783,12 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
IMPLICIT NONE IMPLICIT NONE
! input ! input
INTEGER, INTENT(IN) :: irb(3,nat) 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) :: rhovan(nhm*(nhm+1)/2,nat,nspin)
REAL(DP), INTENT(IN) :: drhovan(nhm*(nhm+1)/2,nat,nspin,3,3) REAL(DP), INTENT(IN) :: drhovan(nhm*(nhm+1)/2,nat,nspin,3,3)
COMPLEX(DP), INTENT(IN) :: eigrb(ngb,nat), rhog(ngm,nspin) COMPLEX(DP), INTENT(IN) :: eigrb(ngb,nat), rhog(ngm,nspin)
! output ! 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) COMPLEX(DP), INTENT(OUT) :: drhog(ngm,nspin,3,3)
! local ! local
INTEGER i, j, isup, isdw, nfft, ifft, iv, jv, ig, ijv, is, iss, & 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 j=1,3
DO i=1,3 DO i=1,3
DO iss=1,nspin DO iss=1,nspin
DO ir=1,nnr DO ir=1,nrxx
drhor(ir,iss,i,j)=-rhor(ir,iss)*ainv(j,i) drhor(ir,iss,i,j)=-rhor(ir,iss)*ainv(j,i)
END DO END DO
DO ig=1,ngm DO ig=1,ngm
@ -820,7 +820,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
IF ( nvb < 0 ) RETURN IF ( nvb < 0 ) RETURN
ALLOCATE( v( nnr ) ) ALLOCATE( v( nrxx ) )
ci =( 0.0d0, 1.0d0 ) ci =( 0.0d0, 1.0d0 )
@ -834,12 +834,12 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
v(:) = (0.d0, 0.d0) v(:) = (0.d0, 0.d0)
!$omp parallel default(none) & !$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 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 private(mytid, ntids, is, ia, nfft, ifft, iv, jv, ijv, ig, iss, isa, &
!$omp qv, itid, dqgbt, dsumt, asumt ) !$omp qv, itid, dqgbt, dsumt, asumt )
ALLOCATE( qv( nnrb ) ) ALLOCATE( qv( nnrbx ) )
ALLOCATE( dqgbt( ngb, 2 ) ) ALLOCATE( dqgbt( ngb, 2 ) )
#ifdef __OPENMP #ifdef __OPENMP
@ -937,7 +937,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
iss = 1 iss = 1
DO ir=1,nnr DO ir=1,nrxx
drhor(ir,iss,i,j) = drhor(ir,iss,i,j) + DBLE(v(ir)) drhor(ir,iss,i,j) = drhor(ir,iss,i,j) + DBLE(v(ir))
END DO END DO
! !
@ -959,7 +959,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
DO i=1,3 DO i=1,3
DO j=1,3 DO j=1,3
v(:) = (0.d0, 0.d0) v(:) = (0.d0, 0.d0)
ALLOCATE( qv( nnrb ) ) ALLOCATE( qv( nnrbx ) )
ALLOCATE( dqgbt( ngb, 2 ) ) ALLOCATE( dqgbt( ngb, 2 ) )
isa=1 isa=1
DO is=1,nvb DO is=1,nvb
@ -1014,7 +1014,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
DEALLOCATE( dqgbt ) DEALLOCATE( dqgbt )
DEALLOCATE( qv ) 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,isup,i,j) = drhor(ir,isup,i,j) + DBLE(v(ir))
drhor(ir,isdw,i,j) = drhor(ir,isdw,i,j) +AIMAG(v(ir)) drhor(ir,isdw,i,j) = drhor(ir,isdw,i,j) +AIMAG(v(ir))
ENDDO ENDDO
@ -1059,13 +1059,13 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
USE cvan, ONLY: nvb USE cvan, ONLY: nvb
USE uspp_param, ONLY: nh, nhm USE uspp_param, ONLY: nh, nhm
USE uspp, ONLY: deeq 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 electrons_base, ONLY: nspin
USE gvecb, ONLY: npb, nmb, ngb USE gvecb, ONLY: npb, nmb, ngb
USE gvecp, ONLY: ngm USE gvecp, ONLY: ngm
USE cell_base, ONLY: omega, ainv USE cell_base, ONLY: omega, ainv
USE small_box, ONLY: omegab 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 control_flags, ONLY: iprint, iprsta, tpre
USE qgb_mod, ONLY: qgb USE qgb_mod, ONLY: qgb
USE recvecs_indexes, ONLY: np, nm USE recvecs_indexes, ONLY: np, nm
@ -1078,7 +1078,7 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
INTEGER, INTENT(in) :: irb(3,nat) INTEGER, INTENT(in) :: irb(3,nat)
COMPLEX(DP), INTENT(in):: eigrb(ngb,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) COMPLEX(DP), INTENT(inout):: rhog(ngm,nspin)
! !
INTEGER :: isup, isdw, nfft, ifft, iv, jv, ig, ijv, is, iss, isa, ia, ir, i, j 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) ci=(0.d0,1.d0)
! !
! !
ALLOCATE( v( nnr ) ) ALLOCATE( v( nrxx ) )
! private variable need to be initialized, otherwise ! private variable need to be initialized, otherwise
! outside the parallel region they have an undetermined value ! 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 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 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 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 iss=1
isa=1 isa=1
@ -1140,7 +1140,7 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
#endif #endif
ALLOCATE( qgbt( ngb, 2 ) ) ALLOCATE( qgbt( ngb, 2 ) )
ALLOCATE( qv( nnrb ) ) ALLOCATE( qv( nnrbx ) )
DO is = 1, nvb DO is = 1, nvb
@ -1243,7 +1243,7 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
iss = 1 iss = 1
DO ir=1,nnr DO ir=1,nrxx
rhor(ir,iss)=rhor(ir,iss)+DBLE(v(ir)) rhor(ir,iss)=rhor(ir,iss)+DBLE(v(ir))
END DO END DO
@ -1285,7 +1285,7 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
v (:) = (0.d0, 0.d0) v (:) = (0.d0, 0.d0)
ALLOCATE( qgbt( ngb, 2 ) ) ALLOCATE( qgbt( ngb, 2 ) )
ALLOCATE( qv( nnrb ) ) ALLOCATE( qv( nnrbx ) )
isa=1 isa=1
DO is=1,nvb DO is=1,nvb
@ -1342,7 +1342,7 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
END DO END DO
END DO END DO
! !
DO ir=1,nnr DO ir=1,nrxx
rhor(ir,isup)=rhor(ir,isup)+DBLE(v(ir)) rhor(ir,isup)=rhor(ir,isup)+DBLE(v(ir))
rhor(ir,isdw)=rhor(ir,isdw)+AIMAG(v(ir)) rhor(ir,isdw)=rhor(ir,isdw)+AIMAG(v(ir))
END DO END DO

43
CPV/cplib.f90
View File

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

34
CPV/cplib_meta.f90
View File

@ -16,7 +16,7 @@
use reciprocal_vectors, only : g use reciprocal_vectors, only : g
use gvecs, only : ngms, nms, nps use gvecs, only : ngms, nms, nps
use gvecw, only : ngw use gvecw, only : ngw
use smooth_grid_dimensions, only : nnrs => nrxxs use smooth_grid_dimensions, only : nrxxs
use cell_base, only : tpiba2 use cell_base, only : tpiba2
USE metagga, ONLY : kedtaus USE metagga, ONLY : kedtaus
USE fft_interfaces, ONLY : fwfft, invfft USE fft_interfaces, ONLY : fwfft, invfft
@ -24,7 +24,7 @@
! !
implicit none 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 integer iss1, iss2
real(dp) fi, fip real(dp) fi, fip
! local variables ! local variables
@ -42,7 +42,7 @@
end do end do
call invfft('Wave',psi,dffts ) call invfft('Wave',psi,dffts )
! on smooth grids--> grids for charge density ! on smooth grids--> grids for charge density
do ir=1, nnrs do ir=1, nrxxs
psi(ir) = CMPLX (kedtaus(ir,iss1)*DBLE(psi(ir)), & psi(ir) = CMPLX (kedtaus(ir,iss1)*DBLE(psi(ir)), &
kedtaus(ir,iss2)*AIMAG(psi(ir)),kind=DP) kedtaus(ir,iss2)*AIMAG(psi(ir)),kind=DP)
end do end do
@ -72,8 +72,7 @@
use gvecw, only: ngw use gvecw, only: ngw
use reciprocal_vectors, only: g use reciprocal_vectors, only: g
use recvecs_indexes, only: np, nm use recvecs_indexes, only: np, nm
use grid_dimensions, only: nr1, nr2, nr3, & use grid_dimensions, only: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
nr1x, nr2x, nr3x, nnr => nrxx
use cell_base use cell_base
use smooth_grid_dimensions, only: nrxxs use smooth_grid_dimensions, only: nrxxs
use electrons_base, only: nx => nbspx, n => nbsp, f, ispin, nspin 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(nm(1:ngms))=CONJG(kedtaug(1:ngms,iss))
psi(np(1:ngms))= kedtaug(1:ngms,iss) psi(np(1:ngms))= kedtaug(1:ngms,iss)
call invfft('Dense',psi, dfftp ) call invfft('Dense',psi, dfftp )
kedtaur(1:nnr,iss)=DBLE(psi(1:nnr)) kedtaur(1:nrxx,iss)=DBLE(psi(1:nrxx))
else else
! ================================================================== ! ==================================================================
@ -229,8 +228,8 @@
psi(np(ig))=kedtaug(ig,isup)+ci*kedtaug(ig,isdw) psi(np(ig))=kedtaug(ig,isup)+ci*kedtaug(ig,isdw)
end do end do
call invfft('Dense',psi, dfftp ) call invfft('Dense',psi, dfftp )
kedtaur(1:nnr,isup)= DBLE(psi(1:nnr)) kedtaur(1:nrxx,isup)= DBLE(psi(1:nrxx))
kedtaur(1:nnr,isdw)=AIMAG(psi(1:nnr)) kedtaur(1:nrxx,isdw)=AIMAG(psi(1:nrxx))
endif endif
@ -262,9 +261,8 @@
use cell_base, only: omega use cell_base, only: omega
use cell_base, only: a1, a2, a3, tpiba2 use cell_base, only: a1, a2, a3, tpiba2
use recvecs_indexes, only: np, nm use recvecs_indexes, only: np, nm
use grid_dimensions, only: nr1, nr2, nr3, & use grid_dimensions, only: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
nr1x, nr2x, nr3x, nnr => nrxx use smooth_grid_dimensions, only: nr1s, nr2s, nr3s, nrxxs
use smooth_grid_dimensions, only: nr1s, nr2s, nr3s, nnrs => nrxxs
use electrons_base, only: nspin use electrons_base, only: nspin
use constants, only: pi, fpi use constants, only: pi, fpi
use energies, only: etot, eself, enl, ekin, epseu, esr, eht, exc 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 integer iss, isup, isdw, ig, ir,i,j,k,is, ia
real(dp) dkedxc(3,3) !metagga real(dp) dkedxc(3,3) !metagga
complex(dp) fp, fm, ci complex(dp) fp, fm, ci
complex(dp) v(nnr), vs(nnrs) complex(dp) v(nrxx), vs(nrxxs)
! !
ci=(0.d0,1.d0) ci=(0.d0,1.d0)
@ -309,7 +307,7 @@
! !
if(nspin.eq.1) then if(nspin.eq.1) then
iss=1 iss=1
do ir=1,nnr do ir=1,nrxx
v(ir)=CMPLX(kedtaur(ir,iss),0.0d0,kind=DP) v(ir)=CMPLX(kedtaur(ir,iss),0.0d0,kind=DP)
end do end do
call fwfft('Dense',v, dfftp ) call fwfft('Dense',v, dfftp )
@ -321,7 +319,7 @@
isup=1 isup=1
isdw=2 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 ) call fwfft('Dense',v, dfftp )
do ig=1,ngm do ig=1,ngm
fp=v(np(ig))+v(nm(ig)) fp=v(np(ig))+v(nm(ig))
@ -342,7 +340,7 @@
! !
call invfft('Smooth',vs, dffts ) call invfft('Smooth',vs, dffts )
! !
kedtaus(1:nnrs,iss)=DBLE(vs(1:nnrs)) kedtaus(1:nrxxs,iss)=DBLE(vs(1:nrxxs))
else else
isup=1 isup=1
isdw=2 isdw=2
@ -351,8 +349,8 @@
vs(nms(ig))=CONJG(kedtaug(ig,isup)) +ci*conjg(kedtaug(ig,isdw)) vs(nms(ig))=CONJG(kedtaug(ig,isup)) +ci*conjg(kedtaug(ig,isdw))
end do end do
call invfft('Smooth',vs, dffts ) call invfft('Smooth',vs, dffts )
kedtaus(1:nnrs,isup)= DBLE(vs(1:nnrs)) kedtaus(1:nrxxs,isup)= DBLE(vs(1:nrxxs))
kedtaus(1:nnrs,isdw)=AIMAG(vs(1:nnrs)) kedtaus(1:nrxxs,isdw)=AIMAG(vs(1:nrxxs))
endif endif
!calculate dkedxc in real space on smooth grids !metagga !calculate dkedxc in real space on smooth grids !metagga
if(tpre) then if(tpre) then
@ -360,7 +358,7 @@
do j=1,3 do j=1,3
do i=1,3 do i=1,3
dkedxc(i,j)=0.d0 dkedxc(i,j)=0.d0
do ir=1,nnrs do ir=1,nrxxs
!2.d0 : because kedtau = 0.5d0 d_Exc/d_kedtau !2.d0 : because kedtau = 0.5d0 d_Exc/d_kedtau
dkedxc(i,j)= dkedxc(i,j)+kedtaus(ir,iss)*2.d0*& dkedxc(i,j)= dkedxc(i,j)+kedtaus(ir,iss)*2.d0*&
dkedtaus(ir,i,j,iss) 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 funct, only : dft_is_gradient, dft_is_meta
use gvecp, only : ngm use gvecp, only : ngm
use gvecs, only : ngms 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 cell_base, only : ainv, omega, h
use ions_base, only : nsp use ions_base, only : nsp
use control_flags, only : tpre, iprsta use control_flags, only : tpre, iprsta
@ -47,7 +47,7 @@
! output ! output
! rhor contains the exchange-correlation potential ! 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) :: dxc( 3, 3 ), exc
real(DP) :: dcc( 3, 3 ), drc( 3, 3 ) real(DP) :: dcc( 3, 3 ), drc( 3, 3 )
! !
@ -68,7 +68,7 @@
! !
if ( dft_is_gradient() ) then if ( dft_is_gradient() ) then
! !
allocate( gradr( nnr, 3, nspin ) ) allocate( gradr( nrxx, 3, nspin ) )
call fillgrad( nspin, rhog, gradr ) call fillgrad( nspin, rhog, gradr )
! !
else else
@ -88,9 +88,9 @@
! allocate the sic_arrays ! allocate the sic_arrays
! !
ALLOCATE( self_rho( nnr, nspin ) ) ALLOCATE( self_rho( nrxx, nspin ) )
ALLOCATE( self_rhog(ngm, 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(:, 1) = rhor( :, 2)
self_rho(:, 2) = rhor( :, 2) self_rho(:, 2) = rhor( :, 2)
@ -109,14 +109,14 @@
! !
if( dft_is_meta() ) then if( dft_is_meta() ) then
! !
call tpssmeta( nnr, nspin, gradr, rhor, kedtaur, exc ) call tpssmeta( nrxx, nspin, gradr, rhor, kedtaur, exc )
! !
else else
! !
CALL exch_corr_cp(nnr, nspin, gradr, rhor, exc) CALL exch_corr_cp(nrxx, nspin, gradr, rhor, exc)
! !
IF ( ttsic ) THEN 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) self_exc = sic_alpha * (exc - self_exc)
exc = exc - self_exc exc = exc - self_exc
END IF END IF
@ -142,7 +142,7 @@
do iss = 1, nspin do iss = 1, nspin
do j=1,3 do j=1,3
do i=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 ) dxc(i,j) = dxc(i,j) + rhor( ir, iss ) * drhor( ir, iss, i, j )
end do end do
end do end do
@ -220,7 +220,7 @@
! !
dcc = 0.0d0 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 ! DEBUG
! !
@ -234,7 +234,7 @@
IF( nlcc_any ) THEN IF( nlcc_any ) THEN
do j=1,3 do j=1,3
do i=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) drc(i,j) = drc(i,j) + rhor( ir, iss ) * rhoc( ir ) * ainv(j,i)
end do end do
end do end do
@ -270,7 +270,7 @@
use reciprocal_vectors, only: g use reciprocal_vectors, only: g
use recvecs_indexes, only: np, nm use recvecs_indexes, only: np, nm
use gvecp, only: ngm 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 cell_base, only: ainv, tpiba, omega
use cp_main_variables, only: drhog use cp_main_variables, only: drhog
USE fft_interfaces, ONLY: fwfft, invfft USE fft_interfaces, ONLY: fwfft, invfft
@ -279,7 +279,7 @@
implicit none implicit none
! input ! input
integer nspin 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) :: rhog( ngm, nspin )
! !
complex(DP), allocatable:: v(:) complex(DP), allocatable:: v(:)
@ -287,7 +287,7 @@
complex(DP) :: ci, fp, fm complex(DP) :: ci, fp, fm
integer :: iss, ig, ir, i,j integer :: iss, ig, ir, i,j
! !
allocate(v(nnr)) allocate(v(nrxx))
allocate(x(ngm)) allocate(x(ngm))
allocate(vtemp(ngm)) allocate(vtemp(ngm))
! !
@ -299,7 +299,7 @@
! _________________________________________________________________ ! _________________________________________________________________
! second part xc-potential: 3 forward ffts ! 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) v(ir)=CMPLX(gradr(ir,1,iss),0.d0,kind=DP)
end do end do
call fwfft('Dense',v, dfftp ) call fwfft('Dense',v, dfftp )
@ -320,7 +320,7 @@
end do end do
endif endif
! !
do ir=1,nnr do ir=1,nrxx
v(ir)=CMPLX(gradr(ir,2,iss),gradr(ir,3,iss),kind=DP) v(ir)=CMPLX(gradr(ir,2,iss),gradr(ir,3,iss),kind=DP)
end do end do
call fwfft('Dense',v, dfftp ) call fwfft('Dense',v, dfftp )
@ -355,7 +355,7 @@
! _________________________________________________________________ ! _________________________________________________________________
! second part xc-potential: 1 inverse fft ! second part xc-potential: 1 inverse fft
! !
do ig=1,nnr do ig=1,nrxx
v(ig)=(0.0d0,0.0d0) v(ig)=(0.0d0,0.0d0)
end do end do
do ig=1,ngm do ig=1,ngm
@ -363,7 +363,7 @@
v(nm(ig))=CONJG(x(ig)) v(nm(ig))=CONJG(x(ig))
end do end do
call invfft('Dense',v, dfftp ) call invfft('Dense',v, dfftp )
do ir=1,nnr do ir=1,nrxx
rhor(ir,iss)=rhor(ir,iss)-DBLE(v(ir)) rhor(ir,iss)=rhor(ir,iss)-DBLE(v(ir))
end do end do
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 kinds, only: DP
use funct, only: dft_is_gradient, get_igcc, & use funct, only: dft_is_gradient, get_igcc, &
xc, xc_spin, gcxc, gcx_spin, gcc_spin, gcc_spin_more xc, xc_spin, gcxc, gcx_spin, gcc_spin, gcc_spin_more
implicit none implicit none
integer, intent(in) :: nnr integer, intent(in) :: nrxx
integer, intent(in) :: nspin integer, intent(in) :: nspin
real(DP), intent(in) :: grhor( nnr, 3, nspin ) real(DP), intent(in) :: grhor( nrxx, 3, nspin )
real(DP) :: h( nnr, nspin, nspin ) real(DP) :: h( nrxx, nspin, nspin )
real(DP), intent(in) :: rhor( nnr, nspin ) real(DP), intent(in) :: rhor( nrxx, nspin )
real(DP) :: v( nnr, nspin ) real(DP) :: v( nrxx, nspin )
real(DP) :: etxc real(DP) :: etxc
integer :: ir, is, k integer :: ir, is, k
real(DP) :: rup, rdw, ex, ec, vx(2), vc(2) 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 ! spin-unpolarized case
! !
!$omp parallel do private( rhox, arhox, ex, ec, vx, vc ), reduction(+:etxc) !$omp parallel do private( rhox, arhox, ex, ec, vx, vc ), reduction(+:etxc)
do ir = 1, nnr do ir = 1, nrxx
rhox = rhor (ir, nspin) rhox = rhor (ir, nspin)
arhox = abs (rhox) arhox = abs (rhox)
if (arhox.gt.1.d-30) then 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 (1) = 0
neg (2) = 0 neg (2) = 0
neg (3) = 0 neg (3) = 0
do ir = 1, nnr do ir = 1, nrxx
rhox = rhor(ir,1) + rhor(ir,2) rhox = rhor(ir,1) + rhor(ir,2)
arhox = abs(rhox) arhox = abs(rhox)
if (arhox.gt.1.d-30) then 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 if( debug_xc ) then
open(unit=17,form='unformatted') open(unit=17,form='unformatted')
write(17) nnr, nspin write(17) nrxx, nspin
write(17) rhor write(17) rhor
write(17) grhor write(17) grhor
close(17) close(17)
@ -483,7 +483,7 @@ subroutine exch_corr_wrapper(nnr, nspin, grhor, rhor, etxc, v, h)
! !
!$omp parallel do & !$omp parallel do &
!$omp private( is, grho2, arho, segno, sx, sc, v1x, v2x, v1c, v2c ), reduction(+:etxc) !$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 grho2 (1) = grhor(k, 1, 1)**2 + grhor(k, 2, 1)**2 + grhor(k, 3, 1)**2
arho = abs (rhor (k, 1) ) arho = abs (rhor (k, 1) )
@ -512,7 +512,7 @@ subroutine exch_corr_wrapper(nnr, nspin, grhor, rhor, etxc, v, h)
! !
! spin-polarised case ! spin-polarised case
! !
do k = 1, nnr do k = 1, nrxx
do is = 1, nspin do is = 1, nspin
grho2 (is) = grhor(k, 1, is)**2 + grhor(k, 2, is)**2 + grhor(k, 3, is)**2 grho2 (is) = grhor(k, 1, is)**2 + grhor(k, 2, is)**2 + grhor(k, 3, is)**2
enddo 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 kinds, only: DP
use funct, only: dft_is_gradient use funct, only: dft_is_gradient
implicit none implicit none
integer, intent(in) :: nnr integer, intent(in) :: nrxx
integer, intent(in) :: nspin integer, intent(in) :: nspin
real(DP) :: grhor( nnr, 3, nspin ) real(DP) :: grhor( nrxx, 3, nspin )
real(DP) :: rhor( nnr, nspin ) real(DP) :: rhor( nrxx, nspin )
real(DP) :: etxc real(DP) :: etxc
integer :: k, ipol integer :: k, ipol
real(DP) :: grup, grdw real(DP) :: grup, grdw
real(DP), allocatable :: v(:,:) real(DP), allocatable :: v(:,:)
real(DP), allocatable :: h(:,:,:) real(DP), allocatable :: h(:,:,:)
! !
allocate( v( nnr, nspin ) ) allocate( v( nrxx, nspin ) )
if( dft_is_gradient() ) then if( dft_is_gradient() ) then
allocate( h( nnr, nspin, nspin ) ) allocate( h( nrxx, nspin, nspin ) )
else else
allocate( h( 1, 1, 1 ) ) allocate( h( 1, 1, 1 ) )
endif 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 if( dft_is_gradient() ) then
! !
@ -615,7 +615,7 @@ subroutine exch_corr_cp(nnr,nspin,grhor,rhor,etxc)
! !
do ipol = 1, 3 do ipol = 1, 3
!$omp do !$omp do
do k = 1, nnr do k = 1, nrxx
grhor (k, ipol, 1) = h (k, 1, 1) * grhor (k, ipol, 1) grhor (k, ipol, 1) = h (k, 1, 1) * grhor (k, ipol, 1)
enddo enddo
!$omp end do !$omp end do
@ -626,7 +626,7 @@ subroutine exch_corr_cp(nnr,nspin,grhor,rhor,etxc)
! !
do ipol = 1, 3 do ipol = 1, 3
!$omp do !$omp do
do k = 1, nnr do k = 1, nrxx
grup = grhor (k, ipol, 1) grup = grhor (k, ipol, 1)
grdw = grhor (k, ipol, 2) grdw = grhor (k, ipol, 2)
grhor (k, ipol, 1) = h (k, 1, 1) * grup + h (k, 1, 2) * grdw 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) ! nfft=2 add imaginary part of qv(r) to real part of array vr(r)
! !
USE kinds, ONLY: dp USE kinds, ONLY: dp
USE grid_dimensions, ONLY: nr1, nr2, nr3, & USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nrxx
nr1x, nr2x, nnr => nrxx
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, & USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, &
nr1bx, nr2bx, nnrb => nnrbx nr1bx, nr2bx, nnrbx
USE fft_base, ONLY: dfftp USE fft_base, ONLY: dfftp
USE mp_global, ONLY: me_image USE mp_global, ONLY: me_image
IMPLICIT NONE IMPLICIT NONE
INTEGER, INTENT(in):: nfft, irb(3) INTEGER, INTENT(in):: nfft, irb(3)
REAL(dp), INTENT(in):: qv(2,nnrb) REAL(dp), INTENT(in):: qv(2,nnrbx)
COMPLEX(dp), INTENT(inout):: vr(nnr) COMPLEX(dp), INTENT(inout):: vr(nrxx)
! !
INTEGER ir1, ir2, ir3, ir, ibig1, ibig2, ibig3, ibig INTEGER ir1, ir2, ir3, ir, ibig1, ibig2, ibig3, ibig
INTEGER me INTEGER me
@ -312,18 +311,17 @@
! irb : position of the box in the dense grid ! irb : position of the box in the dense grid
! !
USE kinds, ONLY: dp USE kinds, ONLY: dp
USE grid_dimensions, ONLY: nr1, nr2, nr3, & USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nrxx
nr1x, nr2x, nnr => nrxx
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, & USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, &
nr1bx, nr2bx, nnrb => nnrbx nr1bx, nr2bx, nnrbx
USE fft_base, ONLY: dfftp USE fft_base, ONLY: dfftp
USE mp_global, ONLY: me_image USE mp_global, ONLY: me_image
! !
IMPLICIT NONE IMPLICIT NONE
! !
INTEGER, INTENT(in):: irb(3) INTEGER, INTENT(in):: irb(3)
COMPLEX(dp), INTENT(in):: qv(nnrb) COMPLEX(dp), INTENT(in):: qv(nnrbx)
COMPLEX(dp), INTENT(inout):: v(nnr) COMPLEX(dp), INTENT(inout):: v(nrxx)
! !
INTEGER ir1, ir2, ir3, ir, ibig1, ibig2, ibig3, ibig INTEGER ir1, ir2, ir3, ir, ibig1, ibig2, ibig3, ibig
INTEGER me INTEGER me
@ -370,15 +368,14 @@
! Parallel execution: remember to sum the contributions from other nodes ! Parallel execution: remember to sum the contributions from other nodes
! !
USE kinds, ONLY: dp USE kinds, ONLY: dp
USE grid_dimensions, ONLY: nr1, nr2, nr3, & USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nrxx
nr1x, nr2x, nnr => nrxx
USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, & USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, &
nr1bx, nr2bx, nnrb => nnrbx nr1bx, nr2bx, nnrbx
USE fft_base, ONLY: dfftp USE fft_base, ONLY: dfftp
USE mp_global, ONLY: me_image USE mp_global, ONLY: me_image
IMPLICIT NONE IMPLICIT NONE
INTEGER, INTENT(in):: nfft, irb(3) 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 ir1, ir2, ir3, ir, ibig1, ibig2, ibig3, ibig
INTEGER me 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 recvecs_indexes
USE fft_interfaces, ONLY: invfft USE fft_interfaces, ONLY: invfft
USE fft_base, ONLY: dfftp USE fft_base, ONLY: dfftp
use grid_dimensions, only : nr1, nr2, nr3, nr1x, nr2x, nr3x, & use grid_dimensions, only : nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx
& nnr=> nrxx
! use grid_dimensions, only: nr1, nr2, nr3, &
! nr1x, nr2x, nr3x, nnr => nrxx
! !
implicit none implicit none
! input ! input
integer nspin integer nspin
complex(kind=8) rhog(ngm,nspin) complex(kind=8) rhog(ngm,nspin)
! output ! output
real(kind=8) drho(3,nnr), d2rho(3,nnr), & real(kind=8) drho(3,nrxx), d2rho(3,nrxx), &
& dxdyrho(nnr), dxdzrho(nnr), & & dxdyrho(nrxx), dxdzrho(nrxx), &
& dydzrho(nnr) & dydzrho(nrxx)
! local ! local
complex(kind=8), allocatable:: v(:), w(:) complex(kind=8), allocatable:: v(:), w(:)
complex(kind=8) ci complex(kind=8) ci
integer iss, ig, ir, j integer iss, ig, ir, j
! !
! !
allocate(v(nnr)) allocate(v(nrxx))
allocate(w(nnr)) allocate(w(nrxx))
ci=(0.0d0,1.0d0) ci=(0.0d0,1.0d0)
do ir = 1,nnr do ir = 1,nrxx
do j = 1,3 do j = 1,3
drho(j,ir) = 0.d0 drho(j,ir) = 0.d0
d2rho(j,ir) = 0.d0 d2rho(j,ir) = 0.d0
@ -54,7 +51,7 @@ SUBROUTINE gradrho(nspin,rhog,drho,d2rho,dxdyrho,dxdzrho,dydzrho)
end do end do
do iss=1,nspin do iss=1,nspin
do ig=1,nnr do ig=1,nrxx
v(ig)=(0.0d0,0.0d0) v(ig)=(0.0d0,0.0d0)
w(ig)=(0.0d0,0.0d0) w(ig)=(0.0d0,0.0d0)
end do end do
@ -66,12 +63,12 @@ SUBROUTINE gradrho(nspin,rhog,drho,d2rho,dxdyrho,dxdzrho,dydzrho)
end do end do
call invfft('Dense',v, dfftp ) call invfft('Dense',v, dfftp )
call invfft('Dense',w, dfftp ) call invfft('Dense',w, dfftp )
do ir=1,nnr do ir=1,nrxx
drho(1,ir)=drho(1,ir)+real(v(ir)) drho(1,ir)=drho(1,ir)+real(v(ir))
d2rho(1,ir)=d2rho(1,ir)+real(w(ir)) d2rho(1,ir)=d2rho(1,ir)+real(w(ir))
end do end do
! !
do ig=1,nnr do ig=1,nrxx
v(ig)=(0.0d0,0.0d0) v(ig)=(0.0d0,0.0d0)
w(ig)=(0.0d0,0.0d0) w(ig)=(0.0d0,0.0d0)
end do end do
@ -87,14 +84,14 @@ SUBROUTINE gradrho(nspin,rhog,drho,d2rho,dxdyrho,dxdzrho,dydzrho)
end do end do
call invfft('Dense',v, dfftp ) call invfft('Dense',v, dfftp )
call invfft('Dense',w, dfftp ) call invfft('Dense',w, dfftp )
do ir=1,nnr do ir=1,nrxx
drho(2,ir)=drho(2,ir)+real(v(ir)) drho(2,ir)=drho(2,ir)+real(v(ir))
drho(3,ir)=drho(3,ir)+aimag(v(ir)) drho(3,ir)=drho(3,ir)+aimag(v(ir))
d2rho(2,ir)=d2rho(2,ir)+real(w(ir)) d2rho(2,ir)=d2rho(2,ir)+real(w(ir))
d2rho(3,ir)=d2rho(3,ir)+aimag(w(ir)) d2rho(3,ir)=d2rho(3,ir)+aimag(w(ir))
end do end do
do ig=1,nnr do ig=1,nrxx
v(ig)=(0.0d0,0.0d0) v(ig)=(0.0d0,0.0d0)
end do end do
do ig=1,ngm do ig=1,ngm
@ -102,11 +99,11 @@ SUBROUTINE gradrho(nspin,rhog,drho,d2rho,dxdyrho,dxdzrho,dydzrho)
v(nm(ig))=conjg(v(np(ig))) v(nm(ig))=conjg(v(np(ig)))
end do end do
call invfft('Dense',v, dfftp ) call invfft('Dense',v, dfftp )
do ir=1,nnr do ir=1,nrxx
dxdyrho(ir)=dxdyrho(ir)+real(v(ir)) dxdyrho(ir)=dxdyrho(ir)+real(v(ir))
end do end do
! !
do ig=1,nnr do ig=1,nrxx
v(ig)=(0.0d0,0.0d0) v(ig)=(0.0d0,0.0d0)
end do end do
do ig=1,ngm 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))) & ci*conjg(g(2,ig)*g(3,ig)*rhog(ig,iss)))
end do end do
call invfft('Dense',v, dfftp ) call invfft('Dense',v, dfftp )
do ir=1,nnr do ir=1,nrxx
dxdzrho(ir)=dxdzrho(ir)+real(v(ir)) dxdzrho(ir)=dxdzrho(ir)+real(v(ir))
dydzrho(ir)=dydzrho(ir)+aimag(v(ir)) dydzrho(ir)=dydzrho(ir)+aimag(v(ir))
end do end do

4
CPV/init.f90
View File

@ -22,12 +22,12 @@
USE kinds, ONLY: dp USE kinds, ONLY: dp
use io_global, only: stdout, ionode use io_global, only: stdout, ionode
use control_flags, only: gamma_only 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: ainv, a1, a2, a3
use cell_base, only: omega, alat use cell_base, only: omega, alat
use small_box, only: a1b, a2b, a3b, omegab, ainvb, tpibab, small_box_set use small_box, only: a1b, a2b, a3b, omegab, ainvb, tpibab, small_box_set
use small_box, only: alatb, b1b, b2b, b3b 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 smooth_grid_dimensions, only: nr1s, nr2s, nr3s, nr1sx, nr2sx, nr3sx, nrxxs
USE grid_subroutines, ONLY: realspace_grids_init, realspace_grids_para USE grid_subroutines, ONLY: realspace_grids_init, realspace_grids_para
USE reciprocal_vectors, ONLY: mill_g, g2_g, bi1, bi2, bi3 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 cvan, ONLY: nvb, ish
USE ions_base, ONLY: na, nat, pmass, nax, nsp, rcmax USE ions_base, ONLY: na, nat, pmass, nax, nsp, rcmax
USE grid_dimensions, & 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: ainv, a1, a2, a3
USE cell_base, ONLY: omega, alat USE cell_base, ONLY: omega, alat
USE cell_base, ONLY: h, hold, deth, wmass, tpiba2 USE cell_base, ONLY: h, hold, deth, wmass, tpiba2
USE smooth_grid_dimensions, & USE smooth_grid_dimensions, &
ONLY: nrxxs, nr1s, nr2s, nr3s ONLY: nrxxs, nr1s, nr2s, nr3s
USE smallbox_grid_dimensions, &
ONLY: nnrb => nnrbx, nr1b, nr2b, nr3b
USE local_pseudo, ONLY: vps, rhops USE local_pseudo, ONLY: vps, rhops
USE io_global, ONLY: io_global_start, stdout, ionode, & USE io_global, ONLY: io_global_start, stdout, ionode, &
ionode_id ionode_id
@ -91,11 +89,11 @@
INTEGER :: irb( 3, nat ) INTEGER :: irb( 3, nat )
COMPLEX (kind=DP) :: eigrb( ngb, nat ) COMPLEX (kind=DP) :: eigrb( ngb, nat )
REAL(kind=DP) :: rhor( nnr, nspin ) REAL(kind=DP) :: rhor( nrxx, nspin )
REAL(kind=DP) :: vpot( nnr, nspin ) REAL(kind=DP) :: vpot( nrxx, nspin )
COMPLEX(kind=DP) :: rhog( ngm, nspin ) COMPLEX(kind=DP) :: rhog( ngm, nspin )
REAL(kind=DP) :: rhos( nrxxs, 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) :: ei1( nr1:nr1, nat )
COMPLEX(kind=DP) :: ei2( nr2:nr2, nat ) COMPLEX(kind=DP) :: ei2( nr2:nr2, nat )
COMPLEX(kind=DP) :: ei3( nr3:nr3, nat ) COMPLEX(kind=DP) :: ei3( nr3:nr3, nat )
@ -359,14 +357,12 @@
USE cvan, ONLY: nvb, ish USE cvan, ONLY: nvb, ish
USE ions_base, ONLY: na, nat, pmass, nax, nsp, rcmax USE ions_base, ONLY: na, nat, pmass, nax, nsp, rcmax
USE grid_dimensions, & 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: ainv, a1, a2, a3
USE cell_base, ONLY: omega, alat USE cell_base, ONLY: omega, alat
USE cell_base, ONLY: h, hold, deth, wmass, tpiba2 USE cell_base, ONLY: h, hold, deth, wmass, tpiba2
USE smooth_grid_dimensions, & USE smooth_grid_dimensions, &
ONLY: nrxxs, nr1s, nr2s, nr3s ONLY: nrxxs, nr1s, nr2s, nr3s
USE smallbox_grid_dimensions, &
ONLY: nnrb => nnrbx, nr1b, nr2b, nr3b
USE local_pseudo, ONLY: vps, rhops USE local_pseudo, ONLY: vps, rhops
USE io_global, ONLY: io_global_start, stdout, ionode, & USE io_global, ONLY: io_global_start, stdout, ionode, &
ionode_id ionode_id
@ -398,11 +394,11 @@
INTEGER :: irb( 3, nat ) INTEGER :: irb( 3, nat )
COMPLEX (kind=DP) :: eigrb( ngb, nat ) COMPLEX (kind=DP) :: eigrb( ngb, nat )
REAL(kind=DP) :: rhor( nnr, nspin ) REAL(kind=DP) :: rhor( nrxx, nspin )
REAL(kind=DP) :: vpot( nnr, nspin ) REAL(kind=DP) :: vpot( nrxx, nspin )
COMPLEX(kind=DP) :: rhog( ngm, nspin ) COMPLEX(kind=DP) :: rhog( ngm, nspin )
REAL(kind=DP) :: rhos( nrxxs, 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) :: ei1( nr1:nr1, nat )
COMPLEX(kind=DP) :: ei2( nr2:nr2, nat ) COMPLEX(kind=DP) :: ei2( nr2:nr2, nat )
COMPLEX(kind=DP) :: ei3( nr3:nr3, nat ) COMPLEX(kind=DP) :: ei3( nr3:nr3, nat )
@ -557,14 +553,12 @@
USE cvan, ONLY: nvb, ish USE cvan, ONLY: nvb, ish
USE ions_base, ONLY: na, nat, pmass, nax, nsp, rcmax USE ions_base, ONLY: na, nat, pmass, nax, nsp, rcmax
USE grid_dimensions, & 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: ainv, a1, a2, a3
USE cell_base, ONLY: omega, alat USE cell_base, ONLY: omega, alat
USE cell_base, ONLY: h, hold, deth, wmass, tpiba2 USE cell_base, ONLY: h, hold, deth, wmass, tpiba2
USE smooth_grid_dimensions, & USE smooth_grid_dimensions, &
ONLY: nrxxs, nr1s, nr2s, nr3s ONLY: nrxxs, nr1s, nr2s, nr3s
USE smallbox_grid_dimensions, &
ONLY: nnrb => nnrbx, nr1b, nr2b, nr3b
USE local_pseudo, ONLY: vps, rhops USE local_pseudo, ONLY: vps, rhops
USE io_global, ONLY: io_global_start, stdout, ionode, & USE io_global, ONLY: io_global_start, stdout, ionode, &
ionode_id ionode_id

24
CPV/nlcc.f90
View File

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

6
CPV/vanderwaals.f90
View File

@ -23,7 +23,7 @@
!--------------------------------- !---------------------------------
subroutine VdW(evdw, taus, nat, na, nsp, fion, box) 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 cell_base, ONLY: s_to_r, boxdimensions
USE mp_global, ONLY: me_image, root_image USE mp_global, ONLY: me_image, root_image
@ -130,13 +130,13 @@
ff = alp * (rcc - dist) ff = alp * (rcc - dist)
dist6 = dist**6 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 if(dist.lt.rcut) then
fact = 0.d0 fact = 0.d0
else else
fact = (6.d0 * CSP1/dist**7 * cutofun_vdw(ff) + & 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 endif
evdw = evdw + fun 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 control_flags, only: tpre
use fft_base, ONLY : dfftp use fft_base, ONLY : dfftp
USE fft_interfaces, ONLY: invfft 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, & use pres_ai_mod, only: rho_thr, n_cntr, cntr, step_rad, fill_vac, &
& delta_eps, delta_sigma, axis, & & delta_eps, delta_sigma, axis, &
& abisur, dthr, Surf_t, rho_gaus, v_vol, & & 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) dx, dxx, xcc(4500)
real(kind=8) weight0, wpiu, wmeno, maxr, minr real(kind=8) weight0, wpiu, wmeno, maxr, minr
real(kind=8) tau00(3), dist 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) alfa(nsx), alfa0, sigma, hgt
real(kind=8) pos_cry(3), pos_car(3), pos_aux(3) real(kind=8) pos_cry(3), pos_car(3), pos_aux(3)
real(kind=8) pos_cry0(3), dpvdh(3,3) 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 shift(nproc), incr(nproc), ppp(nproc)
integer displs(nproc), ip, me integer displs(nproc), ip, me
#endif #endif
if (abisur) allocate(drho(3,nnr)) if (abisur) allocate(drho(3,nrxx))
if (abisur) allocate(d2rho(3,nnr)) if (abisur) allocate(d2rho(3,nrxx))
if (abisur) allocate(dxdyrho(nnr)) if (abisur) allocate(dxdyrho(nrxx))
if (abisur) allocate(dxdzrho(nnr)) if (abisur) allocate(dxdzrho(nrxx))
if (abisur) allocate(dydzrho(nnr)) if (abisur) allocate(dydzrho(nrxx))
allocate(psi(nnr)) allocate(psi(nrxx))
call start_clock( 'vol_clu' ) 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)) psi(nm(ig)) = conjg(rhotmp(ig,1))
end do end do
call invfft('Dense',psi, dfftp ) call invfft('Dense',psi, dfftp )
do ir = 1,nnr do ir = 1,nrxx
rho_gaus(ir) = real(psi(ir)) rho_gaus(ir) = real(psi(ir))
end do end do
else 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)) psi(nm(ig)) = conjg(rhotmp(ig,1)) + ci*conjg(rhotmp(ig,2))
end do end do
call invfft('Dense',psi, dfftp ) call invfft('Dense',psi, dfftp )
do ir = 1,nnr do ir = 1,nrxx
rho_gaus(ir) = real(psi(ir))+aimag(psi(ir)) rho_gaus(ir) = real(psi(ir))+aimag(psi(ir))
end do end do
end if end if
@ -277,7 +277,7 @@ SUBROUTINE vol_clu(rho_real,rho_g,s_fac,flag)
e_j = 0.d0 e_j = 0.d0
do ir = 1,nnr do ir = 1,nrxx
v_vol(ir) = 0.d0 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, & USE wannier_base, ONLY : wf_friction, nsteps, tolw, adapt, wf_q, &
weight, nw, wfdt weight, nw, wfdt
USE cell_base, ONLY : alat 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 electrons_base, ONLY : nbsp
USE control_flags, ONLY : iprsta USE control_flags, ONLY : iprsta
USE mp_global, ONLY : me_image USE mp_global, ONLY : me_image
@ -977,7 +977,7 @@ SUBROUTINE ddyn( m, Omat, Umat, b1, b2, b3 )
DO i=1, m DO i=1, m
! !
mt=1.D0-DBLE(Oc(:,i,i)*CONJG(Oc(:,i,i))) 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 IF(me.EQ.1) THEN
WRITE(iunit, '(f10.7)') sp 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 wannier_base, ONLY : nw, weight, nit, tolw, wfdt, maxwfdt, nsd
USE control_flags, ONLY : iprsta USE control_flags, ONLY : iprsta
USE cell_base, ONLY : alat 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 mp_global, ONLY : me_image
USE printout_base, ONLY : printout_base_open, printout_base_unit, & USE printout_base, ONLY : printout_base_open, printout_base_unit, &
printout_base_close printout_base_close
@ -2815,7 +2815,7 @@ SUBROUTINE wfsteep( m, Omat, Umat, b1, b2, b3 )
DO i=1, m DO i=1, m
! !
mt=1.D0-DBLE(Oc(:,i,i)*CONJG(Oc(:,i,i))) 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 IF(me.EQ.1) THEN
WRITE(iunit, '(f10.7)') sp 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) ! in the Chair of Atomic Scale Simulation in Lausanne (Switzerland)
! under the direction of Prof. Alfredo Pasquarello. ! under the direction of Prof. Alfredo Pasquarello.
! !
REAL(DP), PARAMETER :: autoaf=0.529177d0
INTEGER, intent(in) :: m INTEGER, intent(in) :: m
COMPLEX(DP), DIMENSION(nw, m, m), intent(inout) :: Omat COMPLEX(DP), DIMENSION(nw, m, m), intent(inout) :: Omat
REAL(DP), DIMENSION(m, m), intent(inout) :: Umat REAL(DP), DIMENSION(m, m), intent(inout) :: Umat