From 300d6f536c4db811e9ad2e1104c1e2d572f0aaa0 Mon Sep 17 00:00:00 2001
From: umari <umari@c92efa57-630b-4861-b058-cf58834340f0>
Date: Fri, 21 Oct 2005 19:40:15 +0000
Subject: [PATCH] Fixed C.G., ENSEMBLE-DFT, ELECTRIC FIELD P.U.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2340 c92efa57-630b-4861-b058-cf58834340f0
---
 CPV/cg.f90     | 16 ++++++++--------
 CPV/cg_sub.f90 | 11 +++--------
 CPV/cglib.f90  |  4 ++--
 CPV/cplib.f90  |  3 ++-
 CPV/cprsub.f90 |  2 ++
 5 files changed, 17 insertions(+), 19 deletions(-)

diff --git a/CPV/cg.f90 b/CPV/cg.f90
index 52eff6927..3d8bc872e 100644
--- a/CPV/cg.f90
+++ b/CPV/cg.f90
@@ -11,15 +11,15 @@ MODULE cg_module
   IMPLICIT NONE
   SAVE
 
-      logical      :: tcg        = .false.   ! se vero fa gradiente coniugato
-      integer      :: maxiter    = 20      !numero massimo interazioni c.g.
-      real(8) :: etresh    = 1.d-5    !soglia convergenza c.g.
-      real(8) :: passop    =0.3d0    !passetto per gradiente coniugato
+      logical      :: tcg        = .false.   ! if true do conjugate gradient minimization for electrons
+      integer      :: maxiter    = 100      ! maximum number of iterations
+      real(8) :: etresh    = 1.d-5   !energy treshold 
+      real(8) :: passop    =0.3d0    !small step for conjugate gradient
 
 !***
 !***  Conjugate Gradient
 !***
-      real(8)  esse,essenew !fattori cg
+      real(8)  esse,essenew !factors in c.g.
       COMPLEX(8), ALLOCATABLE :: gi(:,:)!coniugati
       COMPLEX(8), ALLOCATABLE :: hi(:,:)!gradienti di ricerca
       COMPLEX(8), ALLOCATABLE :: c0old(:,:)!vecchie funzioni d'onda, per estrapolazione
@@ -64,9 +64,9 @@ CONTAINS
        write (stdout,400) maxiter,etresh,passop                         
     endif
 400 format (/4x,'====================================='                          &
-   &        /4x,'|  GRADIENTE CONIUGATO              |'                          &
+   &        /4x,'|  CONJUGATE GRADIENT               |'                          &
    &        /4x,'====================================='                          &
-   &        /4x,'| iterazioni   =',i10,'          |'                             &
+   &        /4x,'| iterations   =',i10,'            |'                             &
    &        /4x,'| etresh       =',f10.5,' a.u.     |'                           &
    &        /4x,'| passop       =',f10.5,' a.u.     |'                           &
    &        /4x,'=====================================')
@@ -77,7 +77,7 @@ CONTAINS
   SUBROUTINE allocate_cg( ngw, nx )
     IMPLICIT NONE
     INTEGER, INTENT(IN) :: ngw, nx
-    allocate(hi(ngw,nx))!poi bisogna fare che uno semplicemnte punti su cm
+    allocate(hi(ngw,nx))
     allocate(gi(ngw,nx))
     allocate(c0old(ngw,nx))
     allocate( emme(nx,nx))
diff --git a/CPV/cg_sub.f90 b/CPV/cg_sub.f90
index 456cd6f6b..373b21061 100644
--- a/CPV/cg_sub.f90
+++ b/CPV/cg_sub.f90
@@ -119,7 +119,7 @@
 
      fion2=0.d0
 
-      open(37,file='convergenza.dat',status='unknown')!for debug and tuning purposes
+      !open(37,file='convergenza.dat',status='unknown')!for debug and tuning purposes
       if(tfirst.and.ionode) write(stdout,*) 'PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES'
 
       call prefor(eigr,betae) 
@@ -205,7 +205,7 @@
           ene_ok=.false.
 
         end if ENERGY_CHECK
-        write(37,*)itercg, etotnew,pberryel!for debug and tuning purposes
+        !write(37,*)itercg, etotnew,pberryel!for debug and tuning purposes
 
 
         
@@ -1064,16 +1064,13 @@
         itercg=itercg+1
   
       end do!on conjugate gradient iterations
-      write(6,*)'Control 1', fion(3,1), fion(3,64)!ATTENZIONE 
       !calculates atomic forces and lambda
       call newd(rhor,irb,eigrb,rhovan,fion)
- write(6,*)'Control 2', fion(3,1), fion(3,64)!ATTENZIONE
       if (.not.tens) then
         if (tfor .or. tprnfor) call nlfq(c0,eigr,bec,becdr,fion)
       else
         if (tfor .or. tprnfor) call nlfq(c0diag,eigr,becdiag,becdrdiag,fion)
       endif
-  write(6,*)'Control 3', fion(3,1), fion(3,64)!ATTENZIONE 
   
         call prefor(eigr,betae)
         do i=1,n,2
@@ -1136,13 +1133,11 @@
           
         ! bforceion adds the force term due to electronic berry phase
         ! only in US-case
- write(6,*)'Control 4', fion(3,1), fion(3,64)!ATTENZIONE
           
         if( tefield.and.(evalue .ne. 0.d0) ) then
            call bforceion(fion,tfor.or.tprnfor,ipolp, qmat,bec,becdr,gqq,evalue)
 
         endif
- write(6,*)'Control 3', fion(3,1), fion(3,64)!ATTENZIONE
 
-      close(37)!for debug and tuning purposes
+      !close(37)!for debug and tuning purposes
 END SUBROUTINE
diff --git a/CPV/cglib.f90 b/CPV/cglib.f90
index 37d42a28c..f86540655 100644
--- a/CPV/cglib.f90
+++ b/CPV/cglib.f90
@@ -32,7 +32,7 @@
       integer is, iv, jv, ia, inl, jnl, i, j
       real(8) qtemp(nhsavb,n) ! automatic array
 !
-      phi = 0.0d0
+      phi(1:ngw,1:n) = 0.0d0
 !
       if (nvb.gt.0) then
          qtemp = 0.0d0
@@ -148,7 +148,7 @@
       real(8) bec(nhsa,n), becdiag(nhsa,n)
       complex(8) c0(ngw,nx), c0diag(ngw,nx)
 
-      c0diag(:,ni+istart-1) = 0.0d0
+      c0diag(1:ngw,1:nx)=0.d0
         do iss=1,nspin
          nss=nupdwn(iss)
          istart=iupdwn(iss)
diff --git a/CPV/cplib.f90 b/CPV/cplib.f90
index 5f8837cb1..fa49c874b 100644
--- a/CPV/cplib.f90
+++ b/CPV/cplib.f90
@@ -2675,6 +2675,7 @@
       use dener
       use io_global, only: stdout
       use funct, only: ismeta
+      use cg_module, only : tcg
 !
       implicit none
       real(8) bec(nhsa,n), rhovan(nhm*(nhm+1)/2,nat,nspin)
@@ -2915,7 +2916,7 @@
      &     ' rhoofr: rmin rmax rnegsum rsum  ',rmin,rmax,rnegsum,rsum
       end if
 !
-      if( nfi == 0 .or. mod(nfi, iprint) == 0 ) then
+      if( nfi == 0 .or. mod(nfi, iprint) == 0 .and. .not. tcg) then
 
          do iss=1,nspin
             rsumg(iss)=omega*DBLE(rhog(1,iss))
diff --git a/CPV/cprsub.f90 b/CPV/cprsub.f90
index a8dd7e659..02ba467c1 100644
--- a/CPV/cprsub.f90
+++ b/CPV/cprsub.f90
@@ -167,7 +167,9 @@ subroutine newnlinit
   !
   !     non-linear core-correction   ( rhocb(ig,is) )
   !
+
   CALL core_charge_ftr( tpre )
+
   !
   return
   !