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Copy pathSCFT_Density_FE.f90
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SCFT_Density_FE.f90
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subroutine density
USE nrtype,only :DP
USE global_para
USE mpi
USE control
USE constants
USE utility
USE mmpi
USE mpi_fftw3_operation
use wall
implicit none
integer :: i,j,s,K
real(DP) :: pff_temp_global,pff_temp,totden_global,bigQ
real(DP) :: RAtot,RAtot_global,density_ava_global
REAL(DP),allocatable :: ar(:)
REAL(DP),allocatable :: br(:)
REAL(DP),allocatable :: denz(:)
REAL(DP),allocatable :: c_A(:)
REAL(DP),allocatable :: c_B(:)
REAL(DP) :: sum_iA,sum_iB,sum_half,sum_end_B
REAL(DP) :: nor_coeff
REAL(DP) :: sumbr,sumbr_global
allocate(ar(0:LOCAL_SIZE-1))
do K=0,LOCAL_SIZE-1
ar(K)=qB(NB,K)
enddo
RAtot=sum(ar)
RAtot_global=0.0
density_ava_global=0.0
# if defined (Dim3)
pff_temp=simposon_3D_1D_mpi(SIDEz,SIDEy,local_nx,dz,dy,dx,ar)
density_ava=simposon_3D_1D_mpi(SIDEz,SIDEy,local_nx,dz,dy,dx,R_wall_sum)
# else /* Dim3 */
pff_temp=simposon_2D_1D_mpi(SIDEy,local_nx,dy,dx,ar)
density_ava=simposon_2D_1D_mpi(SIDEy,local_nx,dy,dx,R_wall_sum)
# endif /* Dim3 */
density_ava_global=0.0
pff_temp_global=0.0
call mp_barrier()
call mp_allreduce(pff_temp,pff_temp_global)
call mp_allreduce(density_ava,density_ava_global)
call mp_barrier()
density_ava=density_ava_global/M_v
density_ava=1.0-density_ava
bigQ=pff_temp_global/M_v
pff_global=bigQ
if(myid==0) then
write(*,*) "arsum",RAtot_global,"pff before log",pff_global
endif
pff_global=log(pff_global)
deallocate(ar)
allocate(denz(0:LOCAL_SIZE-1))
allocate(c_A(0:NA))
allocate(c_B(0:NB))
do K=0,LOCAL_SIZE-1
do s=0,NA
c_A(s)=qA(s,K)*qAstar(NA-s,K)
enddo
RA(K)=simposon_1D_NR(0,NA,ds,c_A)*(density_ava/bigQ)
do s=0,NB
c_B(s)=qB(s,K)*qBstar(NB-s,K)
enddo
RB(K)=simposon_1D_NR(0,NB,ds,c_B)*(density_ava/bigQ)
enddo
deallocate(denz)
deallocate(c_A)
deallocate(c_B)
end subroutine density
subroutine free_energy()
USE nrtype,only :DP
USE global_para
USE mpi
USE control
USE constants
USE utility
USE mmpi
USE mpi_fftw3_operation
use wall
!USE fftw !user defined module
implicit none
integer :: j,i,K
real*8 :: tempEE,NXAB_inv,Xw_XAB,wall_force,aa,bb,fe_wall_tot
real*8,allocatable :: ar(:)
real*8,allocatable :: temp(:)
NXAB_inv=1.0/NXAB
allocate(ar(0:LOCAL_SIZE-1))
allocate(temp(0:LOCAL_SIZE-1))
do K=0,LOCAL_SIZE-1
wall_force=(2.0*(XNw_A-XNw_B)/NXab)*R_wall_bottom(K) !zhoupan change
aa=(-2.0*ksi/(Nxab+2*ksi))*(1.0-R_wall_sum(k))*i_W_plus(k)
temp(k)=aa
bb=(1.0/(Nxab+ksi))*i_W_plus(k)**2
ar(K)=NXab_inv*W_minus(k)**2 + wall_force*W_minus(K)+aa-bb
enddo
# if defined (Dim3)
tempEE=simposon_3D_1D_mpi(SIDEz,SIDEy,local_nx,dz,dy,dx,ar)
fe_wall=simposon_3D_1D_mpi(SIDEz,SIDEy,local_nx,dz,dy,dx,temp)
# else /* Dim3 */
tempEE=simposon_2D_1D_mpi(SIDEy,local_nx,dy,dx,ar)
fe_wall=simposon_2D_1D_mpi(SIDEy,local_nx,dy,dx,temp)
# endif /* Dim3 */
tempEE_global=0.0
fe_wall_tot=0.0d0
call mp_barrier()
call mp_allreduce(tempEE,tempEE_global)
call mp_allreduce(fe_wall,fe_wall_tot)
call mp_barrier()
tempEE_global=tempEE_global/M_v
fe_wall=fe_wall_tot/M_v
tempEE=tempEE_global
FE_global=-pff_global*density_ava+tempEE_global
if(myid==0) then
write(*,*) "FREE energy=",FE_global,pff_global*density_ava,tempEE_global,fe_wall
endif
deallocate(ar)
end subroutine free_energy