mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
4190aee606
@ -181,8 +181,8 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
|
||||
integer :: nbuckets
|
||||
nbuckets = 100
|
||||
|
||||
double precision, allocatable :: ED(:)
|
||||
double precision, allocatable :: wsum(:)
|
||||
allocate(wsum(nbuckets))
|
||||
|
||||
converged = .False.
|
||||
Ncomputed = 0_8
|
||||
@ -197,7 +197,8 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
|
||||
iright = Nabc
|
||||
integer*8, allocatable :: bounds(:,:)
|
||||
|
||||
allocate (bounds(2,nbuckets))
|
||||
allocate(wsum(nbuckets), ED(nbuckets), bounds(2,nbuckets))
|
||||
ED(:) = 0.d0
|
||||
do isample=1,nbuckets
|
||||
eta = 1.d0/dble(nbuckets) * dble(isample)
|
||||
ieta = binary_search(waccu,eta,Nabc)
|
||||
@ -233,7 +234,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
|
||||
enddo
|
||||
|
||||
! Deterministic part
|
||||
if (imin < Nabc) then
|
||||
if (imin <= Nabc) then
|
||||
ieta=imin
|
||||
sampled(ieta) = 0_8
|
||||
a = abc(1,ieta)
|
||||
@ -254,7 +255,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
|
||||
! Stochastic part
|
||||
call random_number(eta)
|
||||
do isample=1,nbuckets
|
||||
if (imin >= bounds(2,isample)) then
|
||||
if (imin > bounds(2,isample)) then
|
||||
cycle
|
||||
endif
|
||||
ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)+1
|
||||
@ -280,7 +281,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
|
||||
enddo
|
||||
|
||||
call wall_time(t01)
|
||||
if ((t01-t00 > 1.0d0).or.(imin >= Nabc)) then
|
||||
if ((t01-t00 > 1.0d0).or.(imin > Nabc)) then
|
||||
|
||||
!$OMP TASKWAIT
|
||||
call wall_time(t01)
|
||||
@ -300,8 +301,11 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
|
||||
|
||||
|
||||
do isample=1,nbuckets
|
||||
if (imin >= bounds(2,isample)) then
|
||||
energy_det = energy_det + sum(memo(bounds(1,isample):bounds(2,isample)))
|
||||
if (imin > bounds(2,isample)) then
|
||||
if (ED(isample) == 0.d0) then
|
||||
ED(isample) = sum(memo(bounds(1,isample):bounds(2,isample)))
|
||||
endif
|
||||
energy_det = energy_det + ED(isample)
|
||||
scale = scale - wsum(isample)
|
||||
else
|
||||
exit
|
||||
@ -310,12 +314,14 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
|
||||
|
||||
isample = min(isample,nbuckets)
|
||||
do ieta=bounds(1,isample), Nabc
|
||||
w = dble(max(sampled(ieta),0_8))
|
||||
if (sampled(ieta) < 0_8) cycle
|
||||
w = dble(sampled(ieta))
|
||||
tmp = w * memo(ieta) * Pabc(ieta)
|
||||
ET = ET + tmp
|
||||
ET2 = ET2 + tmp * memo(ieta) * Pabc(ieta)
|
||||
norm = norm + w
|
||||
enddo
|
||||
|
||||
norm = norm/scale
|
||||
if (norm > 0.d0) then
|
||||
energy_stoch = ET / norm
|
||||
@ -327,7 +333,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
|
||||
print '('' '',F20.8, '' '', ES12.4,'' '', F8.2,'' '')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc)
|
||||
endif
|
||||
!$OMP END MASTER
|
||||
if (imin >= Nabc) exit
|
||||
if (imin > Nabc) exit
|
||||
enddo
|
||||
|
||||
!$OMP END PARALLEL
|
||||
|
@ -139,7 +139,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
integer :: iter2, itertot
|
||||
double precision, allocatable :: y(:,:), h(:,:), h_p(:,:), lambda(:), s2(:)
|
||||
real, allocatable :: y_s(:,:)
|
||||
double precision, allocatable :: s_(:,:), s_tmp(:,:)
|
||||
double precision, allocatable :: s_(:,:), s_tmp(:,:), prev_y(:,:)
|
||||
double precision :: diag_h_mat_elem
|
||||
double precision, allocatable :: residual_norm(:)
|
||||
character*(16384) :: write_buffer
|
||||
@ -288,6 +288,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
h(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
! h_p(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
prev_y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
s_(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
residual_norm(N_st_diag), &
|
||||
@ -301,6 +302,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
s_ = 0.d0
|
||||
s_tmp = 0.d0
|
||||
|
||||
prev_y = 0.d0
|
||||
do i = 1, N_st_diag*itermax
|
||||
prev_y(i,i) = 1d0
|
||||
enddo
|
||||
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (N_st_diag >= N_st)
|
||||
@ -479,6 +484,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
if (info > 0) then
|
||||
! Numerical errors propagate. We need to reduce the number of iterations
|
||||
itermax = iter-1
|
||||
|
||||
! eigenvectors of the previous iteration
|
||||
y = prev_y
|
||||
shift2 = shift2 - N_st_diag
|
||||
exit
|
||||
endif
|
||||
|
||||
@ -553,7 +562,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
do l = 1, N_st
|
||||
do k = 1, N_st_diag
|
||||
do i = 1, sze
|
||||
overlp(k+j-1,l) += U(i,l) * U(i,shift2+k)
|
||||
overlp(k+j-1,l) += u_in(i,l) * U(i,shift2+k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -576,7 +585,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
enddo
|
||||
|
||||
! Maximum overlap
|
||||
if (dabs(overlp(k,l)) > omax .and. .not. used .and. state_ok(k)) then
|
||||
if ((dabs(overlp(k,l)) > omax) .and. (.not. used) .and. state_ok(k)) then
|
||||
omax = dabs(overlp(k,l))
|
||||
idx = k
|
||||
endif
|
||||
@ -615,6 +624,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
endif
|
||||
enddo
|
||||
|
||||
! Swapped eigenvectors
|
||||
prev_y = y
|
||||
|
||||
! if (state_following) then
|
||||
!
|
||||
! overlap = -1.d0
|
||||
@ -677,7 +689,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
do i=1,sze
|
||||
U(i,shift2+k) = &
|
||||
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||
/max(H_jj(i) - lambda (k),1.d-2)
|
||||
/max(dabs(H_jj(i) - lambda (k)),1.d-2) * dsign(1d0,H_jj(i) - lambda (k))
|
||||
enddo
|
||||
|
||||
if (k <= N_st) then
|
||||
@ -792,7 +804,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
residual_norm, &
|
||||
U, overlap, &
|
||||
h, y_s, S_d, &
|
||||
y, s_, s_tmp, &
|
||||
y, s_, s_tmp, prev_y, &
|
||||
lambda &
|
||||
)
|
||||
FREE nthreads_davidson
|
||||
|
Loading…
Reference in New Issue
Block a user