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- vxc_t and exc_t replaced by vxc_t_vec and exc_t_vec 

for better performances


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5735 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ccavazzoni 2009-07-22 14:38:44 +00:00
parent 071a413f12
commit f5fb5355c2
1 changed files with 11 additions and 14 deletions
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25
PW/paw_onecenter.f90
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@ -452,7 +452,7 @@ END FUNCTION PAW_ddot
SUBROUTINE PAW_xc_potential(i, rho_lm, rho_core, v_lm, energy)
USE lsda_mod, ONLY : nspin
USE atom, ONLY : g => rgrid
USE funct, ONLY : dft_is_gradient
USE funct, ONLY : dft_is_gradient, exc_t_vec, vxc_t_vec
USE constants, ONLY : fpi ! REMOVE
TYPE(paw_info), INTENT(IN) :: i ! atom's minimal info
@ -461,8 +461,7 @@ SUBROUTINE PAW_xc_potential(i, rho_lm, rho_core, v_lm, energy)
REAL(DP), INTENT(OUT) :: v_lm(i%m,i%l**2,nspin) ! potential density as lm components
REAL(DP),OPTIONAL,INTENT(OUT) :: energy ! XC energy (if required)
!
REAL(DP) :: rho_loc(2) ! local density (workspace), up and down
REAL(DP) :: v_loc(2) ! local density (workspace), up and down
REAL(DP) :: rho_loc(i%m,2) ! local density (workspace), up and down
REAL(DP) :: v_rad(i%m,rad(i%t)%nx,nspin)! radial potential (to be integrated)
REAL(DP) :: rho_rad(i%m,nspin) ! workspace (only one radial slice of rho)
!
@ -472,14 +471,13 @@ SUBROUTINE PAW_xc_potential(i, rho_lm, rho_core, v_lm, energy)
INTEGER :: ix,k ! counters on directions and radial grid
INTEGER :: lsd ! switch for local spin density
REAL(DP), EXTERNAL :: exc_t ! computes XC energy
OPTIONAL_CALL start_clock ('PAW_xc_pot')
!
! true if using spin
lsd = nspin-1
! This will hold the "true" charge density, without r**2 or other factors
rho_loc(:) = 0._dp
rho_loc = 0._dp
!
! ALLOCATE(rho_rad(i%m,nspin))
IF (present(energy)) THEN
@ -494,17 +492,16 @@ SUBROUTINE PAW_xc_potential(i, rho_lm, rho_core, v_lm, energy)
!
! compute the potential along ix
DO k = 1,i%m
rho_loc(1:nspin) = rho_rad(k,1:nspin)*g(i%t)%rm2(k)
CALL vxc_t(rho_loc, rho_core(k), lsd, v_loc)
v_rad(k,ix,1:nspin) = v_loc(1:nspin)
IF (present(energy)) &
e_rad(k) = exc_t(rho_loc, rho_core(k), lsd) &
* ( SUM(rho_rad(k,1:nspin)) + rho_core(k)*g(i%t)%r2(k) )
rho_loc(k,1) = rho_rad(k,1)*g(i%t)%rm2(k)
rho_loc(k,2) = rho_rad(k,2)*g(i%t)%rm2(k)
ENDDO
! Integrate to obtain the energy
CALL vxc_t_vec(rho_loc, rho_core, lsd, v_rad(:,ix,:), i%m)
IF (present(energy)) THEN
CALL simpson(i%m, e_rad, g(i%t)%rab, e)
energy = energy + e * rad(i%t)%ww(ix)
e_rad = exc_t_vec(rho_loc, rho_core, lsd, i%m) &
* ( rho_rad(:,1) + rho_rad(:,2) + rho_core*g(i%t)%r2 )
! Integrate to obtain the energy
CALL simpson(i%m, e_rad, g(i%t)%rab, e)
energy = energy + e * rad(i%t)%ww(ix)
ENDIF
ENDDO
IF(present(energy)) DEALLOCATE(e_rad)