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|
!this module contains objected derived and contracted
MODULE derived_objects
USE kinds, ONLY : DP
TYPE prod_proj
!terms <\mathcal{E}_\alpha|u_{k,c}u_{k,v}^*>
!k ponits distributed on MPI tasks as bands object
INTEGER :: numv !number of valence states (those considered for excitons only)
INTEGER :: numc !number of conduction states
INTEGER :: nk!total number of k, points
INTEGER :: nk_loc!local number of k points
INTEGER :: ik_first!first local k point
INTEGER :: ik_last!last local k point
INTEGER :: ntot_e!dimension of global to all k, basis for KS states
INTEGER :: nprod_e!number of product terms
COMPLEX(kind=DP), DIMENSION(:,:,:,:), POINTER :: javc! (nprod_e,numv,numc,nk_loc)
END TYPE prod_proj
TYPE prod_mix
!terms <\mathcal{E}_\alpha|(u_{k,v}u_{k',v'}^*)>
!and terms <\mathcal{E}_\alpha|(u_{k,c}u_{k',c'}^*)>
!k' distributed over MPI tasks
!k NOT distributed
INTEGER :: numv !number of valence states (those considered for excitons only)
INTEGER :: numc !number of conduction states
INTEGER :: nk!total number of k, points
INTEGER :: nk_loc!local number of k points
INTEGER :: ik_first!first local k point
INTEGER :: ik_last!last local k point
INTEGER :: ntot_e!dimension of global to all k, basis for KS states
INTEGER :: nprod_e!number of product terms
COMPLEX(kind=DP), DIMENSION(:,:,:,:,:), POINTER :: gvv! (nprod_e,numv,nk,numv',nk_loc)! ' means relative to nk_loc
COMPLEX(kind=DP), DIMENSION(:,:,:,:,:), POINTER :: gcc! (nprod_e,numc,nk,numc',nk_loc)
END TYPE prod_mix
CONTAINS
SUBROUTINE initialize_prod_proj(pp)
implicit none
TYPE(prod_proj) :: pp
nullify(pp%javc)
return
END SUBROUTINE initialize_prod_proj
SUBROUTINE deallocate_prod_proj(pp)
implicit none
TYPE(prod_proj) :: pp
if(associated(pp%javc)) deallocate(pp%javc)
nullify(pp%javc)
return
END SUBROUTINE deallocate_prod_proj
SUBROUTINE initialize_prod_mix(pm)
implicit none
TYPE(prod_mix) :: pm
nullify(pm%gvv)
nullify(pm%gcc)
return
END SUBROUTINE initialize_prod_mix
SUBROUTINE deallocate_prod_mix(pm)
implicit none
TYPE(prod_mix) :: pm
if(associated(pm%gvv)) deallocate(pm%gvv)
nullify(pm%gvv)
if(associated(pm%gcc)) deallocate(pm%gcc)
nullify(pm%gcc)
return
END SUBROUTINE deallocate_prod_mix
SUBROUTINE build_prod_proj(bd,pd,pp)
!this subroutine constructs the prod_proj object
USE simple_objects, ONLY : bands,product
implicit none
TYPE(bands), INTENT(in) :: bd
TYPE(product), INTENT(in) :: pd
TYPE(prod_proj), INTENT(out) :: pp
INTEGER :: ik,iv,ic
COMPLEX(kind=DP), ALLOCATABLE :: tmp_mat(:,:,:),tmp_mat2(:,:),tmp_mat3(:,:)
COMPLEX(kind=DP), ALLOCATABLE :: zmat(:,:,:,:),zmat0(:,:),zmat1(:,:,:,:)
LOGICAL, parameter :: debug = .false.
pp%numv=bd%numv
pp%numc=bd%numc
pp%ntot_e=bd%ntot_e
pp%nk=bd%nk
pp%nk_loc=bd%nk_loc
pp%ik_first=bd%ik_first
pp%ik_last=bd%ik_last
pp%nprod_e=pd%nprod_e
if(pp%nk_loc>0) then
allocate(pp%javc(pp%nprod_e,pp%numv, pp%numc,pp%nk_loc))
allocate(tmp_mat(pp%nprod_e,pp%ntot_e,pp%numc))
allocate(tmp_mat2(pp%ntot_e,pp%numv))
allocate(tmp_mat3(pp%ntot_e,pp%numc))
do ik=1,pp%nk_loc
tmp_mat2(1:pp%ntot_e,1:pp%numv)=conjg(bd%omat(1:pp%ntot_e,1:pp%numv,ik))
tmp_mat3(1:pp%ntot_e,1:pp%numc)=bd%omat(1:pp%ntot_e,pp%numv+1:pp%numv+pp%numc,ik)
call ZGEMM('N','N',pp%nprod_e*pp%ntot_e,pp%numc,pp%ntot_e,(1.d0,0.d0),pd%fij,&
&pp%nprod_e*pp%ntot_e,tmp_mat3,pp%ntot_e,(0.d0,0.d0),tmp_mat,pp%nprod_e*pp%ntot_e)
do ic=1,pp%numc
call ZGEMM('N','N',pp%nprod_e,pp%numv,pp%ntot_e,(1.d0,0.d0),tmp_mat(1,1,ic),pp%nprod_e,tmp_mat2,pp%ntot_e,&
&(0.d0,0.d0),pp%javc(1,1,ic,ik),pp%nprod_e)
enddo
enddo
deallocate(tmp_mat,tmp_mat2,tmp_mat3)
else
nullify(pp%javc)
endif
if(debug) then
!test for consistency
allocate(zmat(pp%numc,pp%numv,pp%numv,pp%numc))
allocate(zmat0(bd%num,bd%num))
allocate(zmat1(pd%ntot_e,pd%ntot_e,pd%ntot_e,pd%ntot_e))
do ik=1,bd%nk_loc
call ZGEMM('C','N',bd%num,bd%num,bd%ntot_e,(1.d0,0.d0),bd%omat(1,1,ik),bd%ntot_e,bd%omat(1,1,ik),bd%ntot_e,&
&(0.d0,0.d0),zmat0,bd%num)
do iv=1,bd%num
do ic=1,bd%num
write(*,*) 'CHECK OMAT ik, ic,iv', ik, ic, iv, zmat0(ic,iv)
enddo
enddo
enddo
call ZGEMM('C','N',pd%ntot_e*pd%ntot_e,pd%ntot_e*pd%ntot_e,pd%nprod_e,(1.d0,0.d0),pd%fij,&
pd%nprod_e,pd%fij,pd%nprod_e,(0.d0,0.d0),zmat1,pd%ntot_e*pd%ntot_e)
do iv=1,pd%ntot_e
do ic=1,pd%ntot_e
write(*,*) 'CHECK FIJ ic,iv', ic, iv, zmat1(iv,ic,iv,ic)
enddo
enddo
do ik=1,pp%nk_loc
call ZGEMM('C','N',pp%numc*pp%numv,pp%numc*pp%numv,pp%nprod_e,(1.d0,0.d0),pp%javc(1,1,1,ik),pp%nprod_e,&
& pp%javc(1,1,1,ik),pp%nprod_e,(0.d0,0.0),zmat, pp%numc*pp%numv)
do iv=1,pp%numv
do ic=1,pp%numc
write(*,*) 'CHECK JAVC ik, ic,iv', ik, ic, iv, zmat(iv,ic,iv,ic)
enddo
enddo
enddo
deallocate(zmat,zmat0,zmat1)
endif
return
END SUBROUTINE build_prod_proj
SUBROUTINE build_prod_mix(sin,bd,pd,pm,pt)
!this subroutine constructs the prod_mix object
!COMPLEX(kind=DP), DIMENSION(:,:,:,:,:), POINTER :: gvv! (nprod_e,numv,nk,numv,nk_loc)
!COMPLEX(kind=DP), DIMENSION(:,:,:,:,:), POINTER :: gcc! (nprod_e,numc,nk,numc,nk_loc)
USE input_simple_exc
USE simple_objects, ONLY : bands,product,potential
USE mp_world, ONLY : mpime, world_comm
USE mp, ONLY : mp_sum, mp_bcast
USE io_global, ONLY : stdout
implicit none
TYPE(input_options) :: sin
TYPE(bands), INTENT(in) :: bd
TYPE(product), INTENT(in) :: pd
TYPE(prod_mix), INTENT(out) :: pm
TYPE(potential) :: pt
INTEGER :: ik,iv,ic
COMPLEX(kind=DP), ALLOCATABLE :: tmp_mat(:,:,:),tmp_mat2(:,:),tmp_mat3(:,:,:)
LOGICAL, parameter :: debug = .true.
COMPLEX(kind=DP), ALLOCATABLE :: emat(:,:)
INTEGER :: is_mine
INTEGER :: jk
COMPLEX(kind=DP), ALLOCATABLE :: tmp_pot(:,:),tmp_fij(:,:,:)
INTEGER :: ii,jj,kk
pm%numv=bd%numv
pm%numc=bd%numc
pm%ntot_e=bd%ntot_e
pm%nk=bd%nk
pm%nk_loc=bd%nk_loc
pm%ik_first=bd%ik_first
pm%ik_last=bd%ik_last
pm%nprod_e=pd%nprod_e
if(pm%nk_loc>0) then
allocate( pm%gvv(pm%nprod_e,pm%numv,pm%nk,pm%numv,pm%nk_loc))
allocate( pm%gcc(pm%nprod_e,pm%numc,pm%nk,pm%numc,pm%nk_loc))
else
nullify(pm%gcc)
nullify(pm%gvv)
endif
!now do gvv
!loop on nk
!if ik is my distribute to others
!loop on nk_loc
!calculate terms
allocate(emat(pm%ntot_e,pm%numv))
allocate(tmp_mat2(pm%ntot_e,pm%numv))
allocate(tmp_mat(pm%nprod_e,pm%ntot_e,pm%numv))
allocate(tmp_mat3(pm%nprod_e,pm%numv,pm%numv))
allocate(tmp_pot(pm%nprod_e,pm%nprod_e))
allocate(tmp_fij(pm%nprod_e,pm%ntot_e,pm%ntot_e))
do ik=1,pm%nk
if(ik>=pm%ik_first.and.ik<=pm%ik_last) then
emat(1:pm%ntot_e,1:pm%numv)=bd%omat(1:pm%ntot_e,1:pm%numv,ik-pm%ik_first+1)
is_mine=mpime+1
else
is_mine=0
endif
call mp_sum(is_mine,world_comm)
is_mine=is_mine-1
call mp_bcast( emat,is_mine, world_comm )
do jk=1,pm%nk_loc!on k' local
!find out q=k_i-k_j
ii=pt%ijk(1,ik,jk+pm%ik_first-1)
jj=pt%ijk(2,ik,jk+pm%ik_first-1)
kk=pt%ijk(3,ik,jk+pm%ik_first-1)
tmp_pot(1:pm%nprod_e,1:pm%nprod_e)= pt%vpotq(1:pm%nprod_e,1:pm%nprod_e,ii,jj,kk)
!tmp_pot(1:pm%nprod_e,1:pm%nprod_e)=1.d0!DEBUG
if(sin%h_level >= 3) then
tmp_pot(1:pm%nprod_e,1:pm%nprod_e)= tmp_pot(1:pm%nprod_e,1:pm%nprod_e) +&
&pt%wpotq(1:pm%nprod_e,1:pm%nprod_e,ii,jj,kk)
endif
call ZGEMM('N','N',pm%nprod_e,pm%ntot_e*pm%ntot_e,pm%nprod_e,(-1.d0,0.d0),&
&tmp_pot,pm%nprod_e,pd%fij,pm%nprod_e,(0.d0,0.d0),tmp_fij,pm%nprod_e)
tmp_mat2(1:pm%ntot_e,1:pm%numv)=conjg(bd%omat(1:pm%ntot_e,1:pm%numv,jk))
!call ZGEMM('N','N',pm%nprod_e*pm%ntot_e,pm%numv,pm%ntot_e,(1.d0,0.d0),pd%fij,&
! &pm%nprod_e*pm%ntot_e,emat,pm%ntot_e,(0.d0,0.d0),tmp_mat,pm%nprod_e*pm%ntot_e)
call ZGEMM('N','N',pm%nprod_e*pm%ntot_e,pm%numv,pm%ntot_e,(1.d0,0.d0),tmp_fij,&
&pm%nprod_e*pm%ntot_e,emat,pm%ntot_e,(0.d0,0.d0),tmp_mat,pm%nprod_e*pm%ntot_e)
do iv=1,pm%numv
call ZGEMM('N','N',pm%nprod_e,pm%numv,pm%ntot_e,(1.d0,0.d0),tmp_mat(1,1,iv),pm%nprod_e,tmp_mat2,pm%ntot_e,&
&(0.d0,0.d0),tmp_mat3(1,1,iv),pm%nprod_e)
enddo
do iv=1,pm%numv
pm%gvv(1:pm%nprod_e,1:pm%numv,ik,iv,jk)=tmp_mat3(1:pm%nprod_e,iv,1:pm%numv)
enddo
enddo
enddo
deallocate(emat)
deallocate(tmp_mat2)
deallocate(tmp_mat)
deallocate(tmp_mat3)
deallocate(tmp_pot)
deallocate(tmp_fij)
allocate(emat(pm%ntot_e,pm%numc))
allocate(tmp_mat2(pm%ntot_e,pm%numc))
allocate(tmp_mat(pm%nprod_e,pm%ntot_e,pm%numc))
allocate(tmp_mat3(pm%nprod_e,pm%numc,pm%numc))
do ik=1,pm%nk
if(ik>=pm%ik_first.and.ik<=pm%ik_last) then
emat(1:pm%ntot_e,1:pm%numc)=bd%omat(1:pm%ntot_e,pm%numv+1:pm%numv+pm%numc,ik-pm%ik_first+1)
is_mine=mpime+1
else
is_mine=0
endif
call mp_sum(is_mine,world_comm)
is_mine=is_mine-1
call mp_bcast( emat,is_mine, world_comm )
do jk=1,pm%nk_loc!on k' local
tmp_mat2(1:pm%ntot_e,1:pm%numc)=conjg(bd%omat(1:pm%ntot_e,pm%numv+1:pm%numv+pm%numc,jk))
call ZGEMM('N','N',pm%nprod_e*pm%ntot_e,pm%numc,pm%ntot_e,(1.d0,0.d0),pd%fij,&
&pm%nprod_e*pm%ntot_e,emat,pm%ntot_e,(0.d0,0.d0),tmp_mat,pm%nprod_e*pm%ntot_e)
do ic=1,pm%numc
call ZGEMM('N','N',pm%nprod_e,pm%numc,pm%ntot_e,(1.d0,0.d0),tmp_mat(1,1,ic),pm%nprod_e,tmp_mat2,pm%ntot_e,&
&(0.d0,0.d0),tmp_mat3(1,1,ic),pm%nprod_e)
enddo
do ic=1,pm%numc
pm%gcc(1:pm%nprod_e,1:pm%numc,ik,ic,jk)=tmp_mat3(1:pm%nprod_e,ic,1:pm%numc)
enddo
enddo
enddo
deallocate(emat)
deallocate(tmp_mat2)
deallocate(tmp_mat)
deallocate(tmp_mat3)
END SUBROUTINE build_prod_mix
END MODULE derived_objects
|
