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space_q_juan_10_dic.f90
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space_q_juan_10_dic.f90
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subroutine Qspace()
use global
use operator_radial
use density
use wfunction
use operator_spatial_space
use operator_3d
use twoe_basis_set
implicit none
integer :: ij,il,ik,ii,ip,ix,iy,iip,icoloum,i_spatial
complex(kind=k2) :: cs,cff,csum, cww_auxiliar
complex(kind=k2),dimension(fedvr3d%nb_r*fedvr3d%nb_angle,system%nptot) :: cbox1,cbox2
integer :: idicp,jdicp
integer :: indexp,k1p,k2p,index_here
integer :: iy_here !! global basis (FEDVR+ANGULAR)
integer :: iy_ang !! staring angular for the
!!===========================================================
!! This is done by Juan
cbox1=zzero
!!$
do i_spatial =1,system%nptot
!
! not consider the stiffness problem in the calculations
!
if(prop%stiffness==0) then
call act(phi(:,i_spatial),cbox2(:,i_spatial))
else
call act2(phi(:,i_spatial),cbox2(:,i_spatial))
endif
End do
select case (fedvr3d%store)
case(0)
If (allocated(tei_spatial)) then
tei_spatial=zzero
else
!! If tei_spatial is not allocated, do it!
allocate(tei_spatial(1:system%nptot,1:system%nptot,1:system%nptot,1:system%nptot))
tei_spatial=zzero
End If
case default
continue
end select
do ix=1,fedvr3d%nb_r*fedvr3d%nb_angle
!!$ print*, ix !! Juan: Used to debug
do iy = 1,fedvr3d%nb_angle!! 18/nov/2014 1,fedvr3d%nb_angle !! Juan: I have put it here!! CHECK HERE
select case (fedvr3d%store) !! Juan: case to find the FEDVR+angular of the second spatial function!! Juan: I have put it here
case(0) !! Juan: I have put it here
iy_here = (iy-1)*fedvr3d%nb_r+global_to_local(ix,1) !! iy_here is the index in the FEDVR global basis !! Juan: I have put it here
case(1) !! Juan: I have put it here
iy_here = index_two(2,ix,iy)!! Juan: I have put it here
end select!! Juan: I have put it here
do ij=1,system%nptot !! Juan: I have put it here
If (abs(phi(iy_here,ij)).lt.1d-15) cycle !! Juan: I have put it here
do il=1,system%nptot
do ik=1,system%nptot
if (fedvr3d%store.eq.0) then
cww_auxiliar=cww_calc(ix,iy,ik,il)*phi(iy_here,ij) !! here we calculate the cww_calc which are common for the Q-space equations
If (abs(cww_auxiliar).lt.1d-20) cycle !! Juan: I have put it here
end if
do i_spatial =1,system%nptot
!!$ If (abs(cden3(i_spatial,ik,il,ij)).lt.1d-15) cycle!! change 12 november AQUI
select case (fedvr3d%store)
case(0)
!!$ cs=cs+cden3(i_spatial,ik,il,ij)*cww_calc(ix,iy,ik,il)*phi(iy_here,ij)
cbox1(ix,i_spatial)=cbox1(ix,i_spatial)+cden3(i_spatial,ik,il,ij)*cww_auxiliar!! Juan: I put this here. 17 november
!! JUAN: HERE WE CALCULATE THE TWO BODY INTEGRALS AT THE SAME TIME WE SOLVE THE Q EQUATIONS
tei_spatial(i_spatial,ik,il,ij)=tei_spatial(i_spatial,ik,il,ij)+dconjg(phi(ix,i_spatial))*cww_auxiliar
case(1) !! if cww is store
iy_here = index_two(2,ix,iy)
cbox1(ix,i_spatial)=cbox1(ix,i_spatial)+cden3(i_spatial,ik,il,ij)*cww(ix,iy,ik,il)*phi(iy_here,ij)
end select
enddo
enddo
enddo
enddo
enddo
enddo
cbox1=cbox1+ cbox2
!! End of This is done by Juan
!!===========================================================
!!$ do i_spatial =1,system%nptot
!!$
!!$!
!!$! not consider the stiffness problem in the calculations
!!$!
!!$ if(prop%stiffness==0) then
!!$
!!$ call act(phi(:,i_spatial),cbox2(:,i_spatial))
!!$
!!$ else
!!$ call act2(phi(:,i_spatial),cbox2(:,i_spatial))
!!$
!!$ endif
!!$
!!$ do ix=1,fedvr3d%nb_r*fedvr3d%nb_angle
!!$ cs=zzero
!!$ do iy = 1,fedvr3d%nb_angle !! Juan: I have put it here
!!$ select case (fedvr3d%store) !! Juan: case to find the FEDVR+angular of the second function!! Juan: I have put it here
!!$ case(0)!! Juan: I have put it here
!!$ iy_here = (iy-1)*fedvr3d%nb_r+global_to_local(ix,1) !! iy_here is the index in the FEDVR global basis !! Juan: I have put it here
!!$ case(1)!! Juan: I have put it here
!!$ iy_here = index_two(2,ix,iy)!! Juan: I have put it here
!!$ end select!! Juan: I have put it here
!!$
!!$ do ij=1,system%nptot !! Juan: I have put it here
!!$
!!$ If (abs(phi(iy_here,ij)).lt.1d-15) cycle !! Juan: I have put it here
!!$
!!$ do il=1,system%nptot
!!$ do ik=1,system%nptot !! Wenliang has put it here
!!$ do ij=1,system%nptot !! Wenliang has put it here
!!$ do iy = 1,fedvr3d%nb_angle !! Wenliang has put it here
!!$ select case (fedvr3d%store)
!!$ case(0)
!!$ iy_here = (iy-1)*fedvr3d%nb_r+global_to_local(ix,1) !! iy_here is the index in the FEDVR global basis
!!$ If (abs(cden3(i_spatial,ik,il,ij)*phi(iy_here,ij)).lt.1d-15) cycle!! change 12 november AQUI
!!$
!!$ cs=cs+cden3(i_spatial,ik,il,ij)*cww_calc(ix,iy,ik,il)*phi(iy_here,ij)
!!$ cs=cs+cden3(i_spatial,ik,il,ij)*cww_auxiliar*phi(iy_here,ij) !! Juan: I put this here. 17 november
!!$
!!$ case(1) !! iif cww is store
!!$ iy_here = index_two(2,ix,iy)
!!$ cs=cs+cden3(i_spatial,ik,il,ij)*cww(ix,iy,ik,il)*phi(iy_here,ij)
!!$ end select
!!$ enddo
!!$ enddo
!!$ enddo
!!$ enddo
!!$ cbox1(ix,i_spatial)= cs + cbox2(ix,i_spatial)
!!$ enddo
!!$ enddo
!
! the last step, projector acting
!
call projector_Q(cbox1)
return
end subroutine Qspace
!!=============================================================================================
!! Subroutine Qspace_opt is a subroutine to solve the Q space equations and calculate the two
!! body integrals without calling the subroutines which calculates the mean field operators
!!=============================================================================================
subroutine Qspace_opt()
use global
use operator_radial
use density
use wfunction
use operator_spatial_space
use operator_3d
use twoe_basis_set
implicit none
interface
function OMP_get_thread_num()
integer :: OMP_get_thread_num
end function OMP_get_thread_num
function OMP_get_num_procs()
integer :: OMP_get_num_procs
end function OMP_get_num_procs
function OMP_get_num_threads()
integer :: OMP_get_num_threads
end function OMP_get_num_threads
function OMP_get_max_threads()
integer :: OMP_get_num_threads
end function OMP_get_max_threads
subroutine omp_set_num_threads(num_threads)
integer, intent(in) :: num_threads
end subroutine omp_set_num_threads
!!$ function omp_set_num_threads()
!!$ integer :: OMP_set_num_threads
!!$ End function omp_set_num_threads
function OMP_get_nested()
logical :: OMP_get_nested
end function OMP_get_nested
subroutine OMP_set_nested(enable)
logical, intent(in) :: enable
end subroutine OMP_set_nested
end interface
integer :: ij,il,ik,ii,ip,ix,iy,iip,icoloum,i_spatial
complex(kind=k2) :: cs,cff,csum, cww_auxiliar
complex(kind=k2),dimension(fedvr3d%nb_r*fedvr3d%nb_angle,system%nptot) :: cbox1,cbox2
complex(kind=k2), allocatable :: cbox1_proc(:,:,:) !! used to paralellize
complex(kind=k2),allocatable,save :: tei_spatial_proc(:,:,:,:,:)
integer :: proc !! number of processors
integer :: num_proc !! number of process
integer :: idicp,jdicp
integer :: indexp,k1p,k2p,index_here, kdicp, kdicp_radial, kdicp_ang,ldicp_ang
integer :: n1, n2, n3, ll, l1,l2,l3,l4,m1,m2,m3,m4, ldicp
integer :: iy_here !! global basis (FEDVR+ANGULAR)
integer :: iy_ang !! staring angular for the
integer :: ang1,ang2,ang3,ang4
integer :: n1_kdicp_radial !! This variable runs for n1*kdicp
integer :: orb_tot
real (kind=k1) :: twoe_fedvr_angle,twoe_fedvr_aux,twoe_fedvr_total
!!===========================================================
!! This is done by Juan
!!$ call omp_set_num_threads(1)
cbox1=zzero
do i_spatial =1,system%nptot
!
! not consider the stiffness problem in the calculations
!
if(prop%stiffness==0) then
call act(phi(:,i_spatial),cbox2(:,i_spatial))
else
call act2(phi(:,i_spatial),cbox2(:,i_spatial))
!!$ call act3(phi(:,i_spatial),cbox2(:,i_spatial)). made by Juan: This subroutine uses the expansion
! in the eigenvectors of the field-free one body hamitonian.
endif
End do
!! Calculate the two body contributions
If (allocated(tei_spatial)) then
tei_spatial=zzero
else
!! If tei_spatial is not allocated, do it!
allocate(tei_spatial(1:system%nptot,1:system%nptot,1:system%nptot,1:system%nptot))
End If
!! SET MAX NUM OF THREADS
proc=OMP_get_num_procs()
!!$ call OMP_set_num_threads(proc)
if (allocated(tei_spatial_proc).and.allocated(cbox1_proc)) then
continue
else
allocate(tei_spatial_proc(0:proc-1,1:system%nptot,1:system%nptot,1:system%nptot,1:system%nptot)) !! to parallelize
allocate(cbox1_proc(0:proc-1,fedvr3d%nb_r*fedvr3d%nb_angle,system%nptot))!! for the paralellization
!! this is the contribution of each processor
End if
cbox1_proc=zzero
tei_spatial=zzero
tei_spatial_proc=zzero
!!PARALLELIZE HERE
!$OMP PARALLEL PRIVATE(kdicp_radial,ij,il,ik,i_spatial,ang1,iy,l1,m1,l2,m2,kdicp_ang,l3,m3,ldicp_ang,l4,m4,ll,twoe_fedvr_total,n1,ii)!n1_kdicp_radial)! Before ii (runing in angular)
!!PRIVATE(kdicp_radial,ij,il,ik,i_spatial,ang1,iy,l1,m1,l2,m2,kdicp_ang,l3,m3,ldicp_ang,l4,m4,ll,twoe_fedvr_angle,n1_kdicp_radial) Before n1
!!PRIVATE(kdicp_radial,ij,il,ik,i_spatial) !! if it is in the angular part
!$OMP DO
Do n1_kdicp_radial= 1, fedvr3d%nb_r*(fedvr3d%nb_r+1)/2 !! running in the radial part without nested loops
Do ii=1,size(twoe_ang1(:)) !! Running for the combinations of maximum angular momentum
n1=twoe_radial_r1(n1_kdicp_radial) !! radial part of r1
kdicp_radial=twoe_radial_r2(n1_kdicp_radial) !! radial part of r2
ang1=twoe_ang1(ii) !! first angular function
iy=twoe_ang2(ii) !! second angular function
kdicp_ang=twoe_ang3(ii) !! third angular function
ldicp_ang=twoe_ang4(ii) !! fourth angular function
l1=lm_l(ang1) !! total angular momentum of the first basis function
l2=lm_l(iy) !! total angular momentum of the second basis function
l3=lm_l(kdicp_ang) !! total angular momentum of the third basis function
l4=lm_l(ldicp_ang) !! total angular momentum of the fourth basis function
twoe_fedvr_total=zero !initialize the value of the integral
Do ll=max(abs(l1-l2),abs(l3-l4)),min(l1+l2,l3+l4)
twoe_fedvr_total=twoe_fedvr_total+twoe_radial_store(n1,kdicp_radial,ll)*twoe_integral_ll(ii,ll) !! contribution for each element
End Do
if (abs(twoe_fedvr_total).lt.1d-15) cycle
do ij=1,system%nptot !! Run in the orbitals
If (abs(phi((iy-1)*fedvr3d%nb_r+n1,ij)).lt.1d-15.and.abs(phi((iy-1)*fedvr3d%nb_r+kdicp_radial,ij)).lt.1d-15) cycle !! Juan: I have put it here
do il=1,system%nptot !! Run in the orbitals
!!$ If (abs(phi(ldicp,il)).lt.1d-15) cycle
If (abs(phi((ldicp_ang-1)*fedvr3d%nb_r+kdicp_radial,il)).lt.1d-15.and.abs(phi((ldicp_ang-1)*fedvr3d%nb_r+n1,il)).lt.1d-15) cycle
do ik=1,system%nptot !! Run in the orbitals
!!$ If (abs(phi(kdicp,ik)).lt.1d-15) cycle
If (abs(phi((kdicp_ang-1)*fedvr3d%nb_r+kdicp_radial,ik)).lt.1d-15.and.abs(phi((kdicp_ang-1)*fedvr3d%nb_r+n1,ik)).lt.1d-15) cycle
do i_spatial =1,system%nptot
!! HERE WE CALCULATE THE TWO BODY INTEGRALS AT THE SAME TIME WE SOLVE THE Q EQUATIONS
cbox1_proc(OMP_get_thread_num(),(ang1-1)*fedvr3d%nb_r+n1,i_spatial)=&
cbox1_proc(OMP_get_thread_num(),(ang1-1)*fedvr3d%nb_r+n1,i_spatial)+&
cden3(i_spatial,ik,il,ij)*&
dconjg(phi((kdicp_ang-1)*fedvr3d%nb_r+kdicp_radial,ik))*&
phi((ldicp_ang-1)*fedvr3d%nb_r+kdicp_radial,il)*&
twoe_fedvr_total*&!twoe_radial_store(n1,kdicp_radial,ll)*twoe_fedvr_angle*&
phi((iy-1)*fedvr3d%nb_r+n1,ij) !! Term corresponding to the mean field operator in Q-space equations
!!$ cbox1((ang1-1)*fedvr3d%nb_r+n1,i_spatial)=cbox1((ang1-1)*fedvr3d%nb_r+n1,i_spatial)+&
!!$ cden3(i_spatial,ik,il,ij)*&
!!$ dconjg(phi((kdicp_ang-1)*fedvr3d%nb_r+kdicp_radial,ik))*&
!!$ phi((ldicp_ang-1)*fedvr3d%nb_r+kdicp_radial,il)*&
!!$ twoe_radial_store(n1,kdicp_radial,ll)*twoe_fedvr_angle*&
!!$ phi((iy-1)*fedvr3d%nb_r+n1,ij) !! Term corresponding to the mean field operator in Q-space equations
tei_spatial_proc(OMP_get_thread_num(),i_spatial,ik,il,ij)=&
tei_spatial_proc(OMP_get_thread_num(),i_spatial,ik,il,ij)+&
dconjg(phi((ang1-1)*fedvr3d%nb_r+n1,i_spatial))&
*dconjg(phi((kdicp_ang-1)*fedvr3d%nb_r+kdicp_radial,ik))&
*phi((ldicp_ang-1)*fedvr3d%nb_r+kdicp_radial,il)*&
twoe_fedvr_total*&!*twoe_radial_store(n1,kdicp_radial,ll)*twoe_fedvr_angle*&
phi((iy-1)*fedvr3d%nb_r+n1,ij) !! Calculation of the two body operator, which will be used in
If (n1.ne.kdicp_radial) then
cbox1_proc(OMP_get_thread_num(),(ang1-1)*fedvr3d%nb_r+kdicp_radial,i_spatial)=&
cbox1_proc(OMP_get_thread_num(),(ang1-1)*fedvr3d%nb_r+kdicp_radial,i_spatial)+&
cden3(i_spatial,ik,il,ij)*&
dconjg(phi((kdicp_ang-1)*fedvr3d%nb_r+n1,ik))*&
phi((ldicp_ang-1)*fedvr3d%nb_r+n1,il)*&
twoe_fedvr_total*&!twoe_radial_store(n1,kdicp_radial,ll)*twoe_fedvr_angle*&
phi((iy-1)*fedvr3d%nb_r+kdicp_radial,ij) !! Term corresponding to the mean field operator in Q-space equations
tei_spatial_proc(OMP_get_thread_num(),i_spatial,ik,il,ij)=&
tei_spatial_proc(OMP_get_thread_num(),i_spatial,ik,il,ij)+&
dconjg(phi((ang1-1)*fedvr3d%nb_r+kdicp_radial,i_spatial))&
*dconjg(phi((kdicp_ang-1)*fedvr3d%nb_r+n1,ik))&
*phi((ldicp_ang-1)*fedvr3d%nb_r+n1,il)*&
twoe_fedvr_total*&!*twoe_radial_store(n1,kdicp_radial,ll)*twoe_fedvr_angle*&
phi((iy-1)*fedvr3d%nb_r+kdicp_radial,ij) !! Calculation of the two body operator, which will be used in
End If
!!$ tei_spatial(i_spatial,ik,il,ij)=tei_spatial(i_spatial,ik,il,ij)+&
!!$ dconjg(phi((ang1-1)*fedvr3d%nb_r+n1,i_spatial))&
!!$ *dconjg(phi((kdicp_ang-1)*fedvr3d%nb_r+kdicp_radial,ik))&
!!$ *phi((ldicp_ang-1)*fedvr3d%nb_r+kdicp_radial,il)&
!!$ *twoe_radial_store(n1,kdicp_radial,ll)*twoe_fedvr_angle*&
!!$ phi((iy-1)*fedvr3d%nb_r+n1,ij) !! Calculation of the two body operator, which will be used in
end do
enddo
enddo
enddo
enddo
End Do
!$OMP END DO
!$OMP END PARALLEL
Do num_proc=0,OMP_get_num_procs()-1
!! sum all the contributions
tei_spatial(:,:,:,:)=tei_spatial(:,:,:,:)+tei_spatial_proc(num_proc,:,:,:,:)
cbox1(:,:)=cbox1(:,:)+cbox1_proc(num_proc,:,:)
End Do
tei_spatial_proc=zzero
cbox1_proc=zzero
!!$ enddo
!!$ enddo
!!$ end do
!!$ end do
deallocate(tei_spatial_proc,cbox1_proc)
cbox1=cbox1+ cbox2
!!===========================================================================================
!! End of This is done by Juan
!!===========================================================
!!$ do i_spatial =1,system%nptot
!!$
!!$!
!!$! not consider the stiffness problem in the calculations
!!$!
!!$ if(prop%stiffness==0) then
!!$
!!$ call act(phi(:,i_spatial),cbox2(:,i_spatial))
!!$
!!$ else
!!$ call act2(phi(:,i_spatial),cbox2(:,i_spatial))
!!$
!!$ endif
!!$
!!$ do ix=1,fedvr3d%nb_r*fedvr3d%nb_angle
!!$ cs=zzero
!!$ do iy = 1,fedvr3d%nb_angle !! Juan: I have put it here
!!$ select case (fedvr3d%store) !! Juan: case to find the FEDVR+angular of the second function!! Juan: I have put it here
!!$ case(0)!! Juan: I have put it here
!!$ iy_here = (iy-1)*fedvr3d%nb_r+global_to_local(ix,1) !! iy_here is the index in the FEDVR global basis !! Juan: I have put it here
!!$ case(1)!! Juan: I have put it here
!!$ iy_here = index_two(2,ix,iy)!! Juan: I have put it here
!!$ end select!! Juan: I have put it here
!!$
!!$ do ij=1,system%nptot !! Juan: I have put it here
!!$
!!$ If (abs(phi(iy_here,ij)).lt.1d-15) cycle !! Juan: I have put it here
!!$
!!$ do il=1,system%nptot
!!$ do ik=1,system%nptot !! Wenliang has put it here
!!$ do ij=1,system%nptot !! Wenliang has put it here
!!$ do iy = 1,fedvr3d%nb_angle !! Wenliang has put it here
!!$ select case (fedvr3d%store)
!!$ case(0)
!!$ iy_here = (iy-1)*fedvr3d%nb_r+global_to_local(ix,1) !! iy_here is the index in the FEDVR global basis
!!$ If (abs(cden3(i_spatial,ik,il,ij)*phi(iy_here,ij)).lt.1d-15) cycle!! change 12 november AQUI
!!$
!!$ cs=cs+cden3(i_spatial,ik,il,ij)*cww_calc(ix,iy,ik,il)*phi(iy_here,ij)
!!$ cs=cs+cden3(i_spatial,ik,il,ij)*cww_auxiliar*phi(iy_here,ij) !! Juan: I put this here. 17 november
!!$
!!$ case(1) !! iif cww is store
!!$ iy_here = index_two(2,ix,iy)
!!$ cs=cs+cden3(i_spatial,ik,il,ij)*cww(ix,iy,ik,il)*phi(iy_here,ij)
!!$ end select
!!$ enddo
!!$ enddo
!!$ enddo
!!$ enddo
!!$ cbox1(ix,i_spatial)= cs + cbox2(ix,i_spatial)
!!$ enddo
!!$ enddo
!
! the last step, projector acting
!
!!$ call projector_Q_opt(cbox1)
call projector_Q(cbox1)
return
end subroutine Qspace_opt
!#######################################################################################
! projector operator in Q space, i is spatial orbital, n is the num of spatial orbital
! _N___ __N____
! \ \ _N___
! \ \\
! 1 - / | i > <i| == 1 - //___ |i > [O]_ij <j|
! /___ /____
! i=1 i,j=1
! O matrix is the inverse of <i|j> matrix, the reference can be found in
! M.H. Beck, Physics Report, 324, 2000, Page 25
!
!########################################################################################
subroutine projector_Q(cbox1)
use global
use wfunction
use solver
implicit none
integer :: idicp,jdicp,kdicp,ldicp
integer,dimension(system%nptot) :: ipiv2
complex(8),dimension(system%nptot,system%nptot) :: phij,inv_phij
complex(8),dimension(fedvr3d%nb_r*fedvr3d%nb_angle,fedvr3d%nb_r*fedvr3d%nb_angle) :: proj_Q
complex(8),dimension(fedvr3d%nb_r*fedvr3d%nb_angle,system%nptot) :: cbox1
complex(8) :: sumtemp
complex(8),dimension(fedvr3d%nb_r*fedvr3d%nb_angle) :: temp
integer :: info
!
! construct the matrix phij = < i | j >, i,j spatial orbital
!
do idicp =1,system%nptot
do jdicp =1, system%nptot
sumtemp = zzero
do kdicp =1,fedvr3d%nb_r*fedvr3d%nb_angle
sumtemp = sumtemp + dconjg(phi(kdicp,idicp))*phi(kdicp,jdicp)
enddo
phij(idicp,jdicp) = sumtemp
inv_phij(idicp,jdicp) = zzero
enddo
inv_phij(idicp,idicp) = zone
enddo
!
! find the inverse matrix of phij
!
call zgesv(system%nptot,system%nptot,phij,system%nptot,ipiv2,inv_phij,system%nptot,info)
if(info.ne.0) then
write(*,*) '____________________________________________________________'
write(*,*) 'fail to find the inverse of phij <phi | phj> in projector_Q'
write(*,*) '------------------------------------------------------------'
stop
endif
!
! construct the Q.space Projector operator
!
proj_Q = zzero
do idicp =1,system%nptot
do jdicp =1,system%nptot
If (abs(inv_phij(idicp,jdicp)).lt.1d-20) cycle !! Juan: I have put this
do kdicp =1,fedvr3d%nb_r*fedvr3d%nb_angle
If (abs(phi(kdicp,idicp)).lt.1d-15) cycle !! Juan: I have put this
do ldicp =1,fedvr3d%nb_r*fedvr3d%nb_angle
proj_Q(kdicp,ldicp) = proj_Q(kdicp,ldicp) + phi(kdicp,idicp)*inv_phij(idicp,jdicp)*dconjg(phi(ldicp,jdicp))
enddo
enddo
enddo
enddo
!
! projector operator act on the intermediate wavefunction
!
do idicp =1,system%nptot
do jdicp =1,fedvr3d%nb_r*fedvr3d%nb_angle
sumtemp = zzero
do kdicp =1,fedvr3d%nb_r*fedvr3d%nb_angle
sumtemp = sumtemp + proj_Q(jdicp,kdicp)*cbox1(kdicp,idicp)
enddo
temp(jdicp) = sumtemp
enddo
!
! 1 - Projector
!
do ldicp =1,fedvr3d%nb_r*fedvr3d%nb_angle
kphi(ldicp,idicp) = (-ci*(cbox1(ldicp,idicp) - temp(ldicp)))
enddo
enddo
return
end subroutine projector_Q
!! PARALLELIZED VERSION OF PROJECTOR_Q
!===============================================================================================
! not considered the stiffness effect, the matrix is hightly sparse
!===============================================================================================
subroutine act(phi_in,phi_out)
use global
use operator_radial
use operator_3d
implicit none
integer :: idicp,jdicp,kdicp,ldicp
complex(kind=k2) :: phi_in(fedvr3d%nb_r,fedvr3d%nb_angle),phi_out(fedvr3d%nb_r,fedvr3d%nb_angle)
complex(kind=k2) :: temp1,temp2
integer :: mdicp,ndicp
!!AQUI REVISAR QUE ESTA BIEN
do idicp =1,fedvr3d%nb_angle
do jdicp =1,fedvr3d%nb_r
temp1 = phi_in(jdicp,idicp)*(vmat_radial(jdicp) + tmat_3d(jdicp,idicp))
temp2 = zzero
do kdicp =index_ham_act(jdicp,1),index_ham_act(jdicp,2)
ldicp = index_kinetic_operator(max(jdicp,kdicp), min(jdicp,kdicp))
temp2 = temp2 + tmat_radial(ldicp)*phi_in(kdicp,idicp)
enddo
phi_out(jdicp,idicp) = temp1 + temp2
enddo
enddo
!=================================================================================================
! the laser interaction term
!=================================================================================================
if(laser%tdornot) then
do idicp=1,fedvr3d%nb_angle
do jdicp =1,fedvr3d%nb_r
temp1 = zzero
do ldicp =1,fedvr3d%nb_angle
temp1 = temp1 + laser%ez_t*zmat_3d(idicp,ldicp)*fedvrx_global(jdicp)*phi_in(jdicp,ldicp)
enddo
phi_out(jdicp,idicp) = phi_out(jdicp,idicp) + temp1
enddo
enddo
endif
return
end subroutine act
!===============================================================================================
! considered the stiffness effect, the matrix is full with element
!===============================================================================================
subroutine act2(phi_in,phi_out)
use global
use operator_radial
use operator_3d
implicit none
integer :: idicp,jdicp,kdicp,ldicp
complex(kind=k2) :: phi_in(fedvr3d%nb_r,fedvr3d%nb_angle),phi_out(fedvr3d%nb_r,fedvr3d%nb_angle)
complex(kind=k2) :: temp1
do idicp =1,fedvr3d%nb_angle
do jdicp =1,fedvr3d%nb_r
temp1 = zzero
do kdicp =1,fedvr3d%nb_r
temp1 = temp1 + h_stiffness(ia(max(jdicp,kdicp))+min(jdicp,kdicp),idicp)*phi_in(kdicp,idicp)
enddo
phi_out(jdicp,idicp) = temp1
enddo
enddo
!=================================================================================================
! the laser interaction term
!=================================================================================================
if(laser%tdornot) then
do idicp=1,fedvr3d%nb_angle
do jdicp =1,fedvr3d%nb_r
temp1 = zzero
do ldicp =1,fedvr3d%nb_angle
temp1 = temp1 + laser%ez_t*zmat_3d(idicp,ldicp)*fedvrx_global(jdicp)*phi_in(jdicp,ldicp)
enddo
phi_out(jdicp,idicp) = phi_out(jdicp,idicp) + temp1
enddo
enddo
endif
return
end subroutine act2
!===============================================================================================
! considered the stiffness effect, using Juan's method.
! We take the stiffness hamiltonian as the sum of the vectors times the
! corresponding
!===============================================================================================
subroutine act3(phi_in,phi_out)
use global
use operator_radial
use operator_3d
implicit none
integer :: idicp,jdicp,kdicp,ldicp
complex(kind=k2),intent(in) :: phi_in(1:fedvr3d%nb_r*fedvr3d%nb_angle)
complex(kind=k2), intent(out) :: phi_out(1:fedvr3d%nb_r*fedvr3d%nb_angle)
complex(kind=k2) :: temp1
phi_out=zzero
Do idicp=1,size(z_band(1,:)) !! Run for all the eigenvectors
phi_out=phi_out+dot_product(z_band(:,idicp),phi_in)*w_band(idicp)*z_band(:,idicp)
End Do
!!$
!!$
!!$
!!$do idicp =1,fedvr3d%nb_angle
!!$ do jdicp =1,fedvr3d%nb_r
!!$ temp1 = zzero
!!$ do kdicp =1,fedvr3d%nb_r
!!$
!!$ temp1 = temp1 + h_stiffness(ia(max(jdicp,kdicp))+min(jdicp,kdicp),idicp)*phi_in(kdicp,idicp)
!!$
!!$ enddo
!!$ phi_out(jdicp,idicp) = temp1
!!$ enddo
!!$
!!$enddo
!!$
!!$!=================================================================================================
!!$! the laser interaction term
!=================================================================================================
if(laser%tdornot) then
do idicp=1,fedvr3d%nb_angle
do jdicp =1,fedvr3d%nb_r
temp1 = zzero
do ldicp =1,fedvr3d%nb_angle
temp1 = temp1 + laser%ez_t*zmat_3d(idicp,ldicp)*fedvrx_global(jdicp)*phi_out((ldicp-1)*fedvr3d%nb_r+jdicp)
enddo
phi_out((idicp-1)*fedvr3d%nb_r+jdicp) = phi_out((idicp-1)*fedvr3d%nb_r+jdicp) + temp1
enddo
enddo
endif
return
end subroutine act3