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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
This commit is contained in:
umari 2005-10-21 19:40:15 +00:00
parent a6e10a0b85
commit 300d6f536c
5 changed files with 17 additions and 19 deletions
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16
CPV/cg.f90
View File

@ -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))

11
CPV/cg_sub.f90
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@ -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

4
CPV/cglib.f90
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@ -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)

3
CPV/cplib.f90
View File

@ -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))

2
CPV/cprsub.f90
View File

@ -167,7 +167,9 @@ subroutine newnlinit
!
! non-linear core-correction ( rhocb(ig,is) )
!
CALL core_charge_ftr( tpre )
!
return
!