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quantum_package/src/Davidson/u0Hu0.irp.f

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subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
use bitmasks
implicit none
BEGIN_DOC
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
!
! n : number of determinants
!
END_DOC
integer, intent(in) :: n,Nint, N_st, sze_8
double precision, intent(out) :: e_0(N_st)
double precision, intent(in) :: u_0(sze_8,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision, allocatable :: H_jj(:), v_0(:,:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
allocate (H_jj(n), v_0(sze_8,N_st))
do i = 1, n
H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint)
enddo
call H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
do i=1,N_st
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
enddo
deallocate (H_jj, v_0)
end
subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0>
!
! n : number of determinants
!
! H_jj : array of <j|H|j>
!
END_DOC
integer, intent(in) :: N_st,n,Nint, sze_8
double precision, intent(out) :: v_0(sze_8,N_st)
double precision, intent(in) :: u_0(sze_8,N_st)
double precision, intent(in) :: H_jj(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision :: hij,s2
double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
integer :: i,j,k,l, jj,ii
integer :: i0, j0
integer, allocatable :: shortcut(:,:), sort_idx(:,:)
integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
integer(bit_kind) :: sorted_i(Nint)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
integer :: N_st_8
integer, external :: align_double
integer :: blockb, blockb2, istep
double precision :: ave_workload, workload, target_workload_inv
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
N_st_8 = align_double(N_st)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
allocate( ut(N_st_8,n))
v_0 = 0.d0
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
allocate(vt(N_st_8,n),st(N_st_8,n))
Vt = 0.d0
St = 0.d0
!$OMP DO
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(sort_idx(i,2),istate)
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2)
do j=shortcut(sh,2),shortcut(sh+1,2)-1
org_j = sort_idx(j,2)
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
if (ext > 4) exit
end do
if(ext == 4) then
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
end if
end do
end do
enddo
!$OMP END DO
!$OMP DO
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(sort_idx(i,1),istate)
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,1)
do sh2=1,shortcut(0,1)
if (sh==sh2) cycle
exa = 0
do ni=1,Nint
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
end do
if(exa > 2) then
cycle
end if
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
enddo
enddo
exa = 0
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh,1),i-1
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
do j=i+1,shortcut(sh+1,1)-1
if (i==j) cycle
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
enddo
enddo
!$OMP END DO
!$OMP CRITICAL (u0Hu0)
do istate=1,N_st
do i=1,n
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
enddo
enddo
!$OMP END CRITICAL (u0Hu0)
deallocate(vt,st)
!$OMP END PARALLEL
do istate=1,N_st
do i=1,n
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
enddo
enddo
deallocate (shortcut, sort_idx, sorted, version, ut)
end
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
implicit none
BEGIN_DOC
! Energy of the current wave function
END_DOC
call u_0_H_u_0(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
END_PROVIDER
subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
use omp_lib
use bitmasks
use f77_zmq
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
!
! n : number of determinants
!
! H_jj : array of <j|H|j>
!
! S2_jj : array of <j|S^2|j>
END_DOC
integer, intent(in) :: N_st,n,Nint, sze_8
double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st)
double precision, intent(in) :: u_0(sze_8,N_st)
double precision, intent(in) :: H_jj(n), S2_jj(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision :: hij,s2
double precision, allocatable :: ut(:,:)
integer :: i,j,k,l, jj,ii
integer :: i0, j0, ithread
integer, allocatable :: shortcut(:,:), sort_idx(:)
integer(bit_kind), allocatable :: sorted(:,:), version(:,:)
integer(bit_kind) :: sorted_i(Nint)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
integer :: N_st_8
integer, external :: align_double
integer :: blockb, blockb2, istep
double precision :: ave_workload, workload, target_workload_inv
integer(ZMQ_PTR) :: handler
if(N_st /= N_states_diag .or. sze_8 < N_det) stop "assert fail in H_S2_u_0_nstates"
N_st_8 = N_st ! align_double(N_st)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy
allocate (shortcut(0:n+1,2), sort_idx(n), sorted(Nint,n), version(Nint,n))
allocate(ut(N_st_8,n))
v_0 = 0.d0
s_0 = 0.d0
do i=1,n
do istate=1,N_st
ut(istate,i) = u_0(i,istate)
enddo
enddo
call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut(0,1), version, n, Nint)
call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut(0,2), version, n, Nint)
blockb = shortcut(0,1)
call davidson_init(handler,n,N_st_8,ut)
PROVIDE nproc
!$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(ithread)
ithread = omp_get_thread_num()
if (ithread == 0 ) then
call zmq_set_running(handler)
ave_workload = 0.d0
do sh=1,shortcut(0,1)
ave_workload += shortcut(0,1)
ave_workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
do i=sh, shortcut(0,2), shortcut(0,1)
do j=i, min(i, shortcut(0,2))
ave_workload += (shortcut(j+1,2) - shortcut(j, 2))**2
end do
end do
enddo
ave_workload = ave_workload/dble(shortcut(0,1))
target_workload_inv = 0.01d0/ave_workload
do sh=1,shortcut(0,1),1
workload = shortcut(0,1)+dble(shortcut(sh+1,1) - shortcut(sh,1))**2
do i=sh, shortcut(0,2), shortcut(0,1)
do j=i, min(i, shortcut(0,2))
workload += (shortcut(j+1,2) - shortcut(j, 2))**2
end do
end do
istep = 1+ int(workload*target_workload_inv)
do blockb2=0, istep-1
call davidson_add_task(handler, sh, blockb2, istep)
enddo
enddo
call davidson_run(handler, v_0, s_0, size(v_0,1))
else if (ithread == 1 ) then
call davidson_miniserver_run ()
else
call davidson_slave_inproc(ithread)
endif
!$OMP END PARALLEL
call end_parallel_job(handler, 'davidson')
do istate=1,N_st
do i=1,n
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
enddo
enddo
deallocate(shortcut, sort_idx, sorted, version)
deallocate(ut)
end
subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
!
! n : number of determinants
!
! H_jj : array of <j|H|j>
!
! S2_jj : array of <j|S^2|j>
END_DOC
integer, intent(in) :: N_st,n,Nint, sze_8
double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st)
double precision, intent(in) :: u_0(sze_8,N_st)
double precision, intent(in) :: H_jj(n), S2_jj(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision :: hij,s2
double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
integer :: i,j,k,l, jj,ii
integer :: i0, j0
logical, allocatable :: utloop(:)
integer, allocatable :: shortcut(:,:), sort_idx(:,:)
integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
integer(bit_kind) :: sorted_i(Nint)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
integer :: N_st_8
integer, external :: align_double
integer :: blockb, blockb2, istep
double precision :: ave_workload, workload, target_workload_inv
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
N_st_8 = align_double(N_st)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy
allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
allocate( ut(N_st_8,n), utloop(n) )
v_0 = 0.d0
s_0 = 0.d0
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8,utloop)
allocate(vt(N_st_8,n),st(N_st_8,n))
Vt = 0.d0
St = 0.d0
!$OMP DO
do i=1,n
utloop(i) = .False.
do istate=1,N_st
ut(istate,i) = u_0(sort_idx(i,2),istate)
utloop(i) = utloop(i) .or. (dabs(u_0(sort_idx(i,2),istate)) > 1.d-20)
enddo
utloop(i) = .not.utloop(i)
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2)
do j=shortcut(sh,2),shortcut(sh+1,2)-1
if (utloop(j)) cycle
org_j = sort_idx(j,2)
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
if (ext > 4) exit
end do
if(ext == 4) then
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
end if
end do
end do
enddo
!$OMP END DO
!$OMP DO
do i=1,n
utloop(i) = .False.
do istate=1,N_st
ut(istate,i) = u_0(sort_idx(i,1),istate)
utloop(i) = utloop(i) .or. (dabs(u_0(sort_idx(i,2),istate)) > 1.d-20)
enddo
utloop(i) = .not.utloop(i)
enddo
!$OMP END DO
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,1)
do sh2=1,shortcut(0,1)
if (sh==sh2) cycle
exa = 0
do ni=1,Nint
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
end do
if(exa > 2) then
cycle
end if
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
if (utloop(j)) cycle
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
enddo
enddo
exa = 0
do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh,1),i-1
if (utloop(j)) cycle
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
do j=i+1,shortcut(sh+1,1)-1
if (utloop(j)) cycle
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
if (ext > 4) cycle
do ni=2,Nint
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
if (ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx(j,1)
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
if (hij /= 0.d0) then
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
enddo
endif
if (ext /= 2) then
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
if (s2 /= 0.d0) then
do istate=1,n_st
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
enddo
endif
endif
endif
enddo
enddo
enddo
!$OMP END DO
!$OMP CRITICAL (u0Hu0)
do istate=1,N_st
do i=1,n
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
s_0(i,istate) = s_0(i,istate) + st(istate,i)
enddo
enddo
!$OMP END CRITICAL (u0Hu0)
deallocate(vt,st)
!$OMP END PARALLEL
do istate=1,N_st
do i=1,n
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
enddo
enddo
deallocate (shortcut, sort_idx, sorted, version, ut)
end
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