- vxc_t and exc_t moved to functionals.f90

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5734 c92efa57-630b-4861-b058-cf58834340f0

atomic/atomic_paw.f90

@@ -736,7 +736,7 @@ CONTAINS
   !
   SUBROUTINE compute_onecenter_energy ( totenergy_, veff_, &
        pawset_, vcharge_, nlcc_, ccharge_, nspin_, iint, vloc, energies_ , unit_)
-    USE funct, ONLY: dft_is_gradient !igcx, igcc
+    USE funct, ONLY: dft_is_gradient, exc_t, vxc_t !igcx, igcc
     USE radial_grids, ONLY: hartree
     USE io_global, ONLY : stdout, ionode
     IMPLICIT NONE
@@ -769,7 +769,7 @@ CONTAINS
     !
     INTEGER :: ns, i, is
     INTEGER :: lsd
-    REAL(DP), EXTERNAL :: int_0_inf_dr, exc_t
+    REAL(DP), EXTERNAL :: int_0_inf_dr
 #if defined __DEBUG_V_H_vs_SPHEROPOLE
     REAL(DP) :: dummy_charge,aux1(ndmx),aux2(ndmx),res1,res2
 #endif

atomic/elsdps.f90

@@ -23,13 +23,12 @@ use ld1inc, only : nlcc, grid, nspin, rhoc, rhos, lsd, vpsloc, vxt, vh, &
                    etots, pseudotype, phits, ikk, nbeta, betas, bmat, &
                    nwfts, rel, jjts, llts, octs, enlts, jjs, lls, &
                    vxc, exc, excgga
-use funct, only : dft_is_gradient
+use funct, only : dft_is_gradient, exc_t
 implicit none
 real(DP) :: &
          int_0_inf_dr,  &   ! the integral function
          rh0(2),        &   ! the charge in a given point
          rhc,           &   ! core charge in a given point
-         exc_t,         &   ! the exchange correlation energy
          rho_tot,       &   ! the total charge in one point
          work(nwfsx)        ! auxiliary space (similar to becp)
 

atomic/elsdps_paw.f90

@@ -19,14 +19,13 @@ use ld1_parameters, only : nwfsx
 use ld1inc, only : nlcc, grid, nspin, rhoc, lsd, &
                    encl, ehrt, ecxc, evxt, ekin, ecc, epseu,  &
                    nwfts, enlts, octs, paw_energy
-use funct, only : dft_is_gradient
+use funct, only : dft_is_gradient, exc_t
 implicit none
 real(DP) :: &
          int_0_inf_dr,  &   ! the integral function
          rh0(2),        &   ! the charge in a given point
          rhc,           &   ! core charge in a given point
-         edcts,         &   ! auxiliary energy
-         exc_t              ! the exchange correlation energy
+         edcts              ! auxiliary energy
 
 real(DP),allocatable :: &
          vgc(:,:),   &   ! the gga potential

atomic/new_potential.f90

@@ -15,7 +15,7 @@ subroutine new_potential &
   use constants, only: fpi, e2
   use radial_grids, only: radial_grid_type, hartree
   use kinds, only : DP
-  use funct, only : get_iexch, dft_is_gradient
+  use funct, only : get_iexch, dft_is_gradient, exc_t, vxc_t
   use ld1inc, only : nwf, vx, vxc, exc, excgga
   implicit none
   type(radial_grid_type),intent(in):: grid
@@ -23,7 +23,7 @@ subroutine new_potential &
   logical :: nlcc, gga, oep
   integer :: ndm,mesh,lsd,latt,i,is,nu, nspin, ierr
   real(DP):: rho(ndm,2),vxcp(2),vnew(ndm,2),vxt(ndm),vh(ndm), rhoc(ndm)
-  real(DP):: zed,enne,rh(2),rhc, exc_t
+  real(DP):: zed,enne,rh(2),rhc
   real(DP),allocatable:: vgc(:,:), egc(:), rhotot(:)
 !  real(DP),allocatable:: vx(:,:)
   real(DP),allocatable:: dchi0(:,:)

atomic/sic_correction.f90

@@ -16,14 +16,14 @@ subroutine sic_correction(n,vhn1,vhn2,egc)
   use radial_grids, only : ndmx
   use constants, only: e2, fpi
   use ld1inc, only : nspin, lsd, rel, nlcc, rhoc, grid, psi
-  use funct, only: dft_is_gradient
+  use funct, only: dft_is_gradient, exc_t, vxc_t
   use radial_grids, only: hartree
   implicit none
   integer :: n
   real(DP):: vhn1(ndmx),vhn2(ndmx), egc(ndmx)
   !
   integer :: i
-  real(DP):: rh(2), rhc, exc_t, vxcp(2)
+  real(DP):: rh(2), rhc, vxcp(2)
   real(DP):: vgc(ndmx,2),  egc0(ndmx), rhotot(ndmx,2)
   logical :: gga
 

atomic/v_of_rho_at.f90

@@ -14,7 +14,7 @@ subroutine v_of_rho_at (rho,rhoc,vh,vxc,exc,excgga,vnew,nlcc,iflag)
   use kinds, only : DP
   use constants, only: fpi, e2
   use radial_grids, only: ndmx, hartree
-  use funct, only : get_iexch, dft_is_gradient
+  use funct, only : get_iexch, dft_is_gradient, exc_t, vxc_t
   use ld1inc, only : nwf, grid, vx, vxt, lsd, zed, enne, latt, nspin
   implicit none
   integer, intent(in) :: iflag
@@ -28,7 +28,7 @@ subroutine v_of_rho_at (rho,rhoc,vh,vxc,exc,excgga,vnew,nlcc,iflag)
   !
   logical :: gga, oep
   integer :: i,is,nu,ierr
-  real(DP):: vxcp(2),rh(2),rhc,exc_t
+  real(DP):: vxcp(2),rh(2),rhc
   real(DP),allocatable:: vgc(:,:), egc(:), rhotot(:)
   real(DP),allocatable:: dchi0(:,:)