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Accelerated Davidson in MRCC

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This commit is contained in:
Anthony Scemama 2016-09-17 01:54:44 +02:00
parent 342927be90
commit bd9d322068
3 changed files with 189 additions and 138 deletions
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211
plugins/MRCC_Utils/davidson.irp.f
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@ -96,7 +96,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
integer, allocatable :: kl_pairs(:,:) integer, allocatable :: kl_pairs(:,:)
integer :: k_pairs, kl integer :: k_pairs, kl
integer :: iter2 integer :: iter2, sze_8
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:) double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:)
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:) double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
double precision :: diag_h_mat_elem double precision :: diag_h_mat_elem
@ -134,11 +134,14 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
enddo enddo
write(iunit,'(A)') trim(write_buffer) write(iunit,'(A)') trim(write_buffer)
integer, external :: align_double
sze_8 = align_double(sze)
allocate( & allocate( &
kl_pairs(2,N_st*(N_st+1)/2), & kl_pairs(2,N_st*(N_st+1)/2), &
W(sze,N_st,davidson_sze_max), & W(sze_8,N_st,davidson_sze_max), &
U(sze,N_st,davidson_sze_max), & U(sze_8,N_st,davidson_sze_max), &
R(sze,N_st), & R(sze_8,N_st), &
h(N_st,davidson_sze_max,N_st,davidson_sze_max), & h(N_st,davidson_sze_max,N_st,davidson_sze_max), &
y(N_st,davidson_sze_max,N_st,davidson_sze_max), & y(N_st,davidson_sze_max,N_st,davidson_sze_max), &
lambda(N_st*davidson_sze_max)) lambda(N_st*davidson_sze_max))
@ -152,6 +155,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
! ============== ! ==============
if (N_st > 1) then
k_pairs=0 k_pairs=0
do l=1,N_st do l=1,N_st
@ -187,6 +191,17 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze) call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze)
else
overlap(1,1) = u_dot_u(U_in(1,1),sze)
double precision :: f
f = 1.d0 / dsqrt(overlap(1,1))
do i=1,sze
U_in(i,1) = U_in(i,1) * f
enddo
endif
! Davidson iterations ! Davidson iterations
! =================== ! ===================
@ -211,9 +226,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
! Compute W_k = H |u_k> ! Compute W_k = H |u_k>
! ---------------------- ! ----------------------
do k=1,N_st call H_u_0_mrcc_nstates(W(1,1,iter),U(1,1,iter),H_jj,sze,dets_in,Nint,istate,N_st,sze_8)
call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
enddo
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l> ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! ------------------------------------------- ! -------------------------------------------
@ -364,8 +377,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
end end
subroutine u_0_H_u_0_mrcc(e_0,u_0,n,keys_tmp,Nint,istate)
subroutine u0_H_u_0_mrcc(e_0,u_0,n,keys_tmp,Nint,istate)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -374,14 +386,30 @@ subroutine u0_H_u_0_mrcc(e_0,u_0,n,keys_tmp,Nint,istate)
! n : number of determinants ! n : number of determinants
! !
END_DOC END_DOC
integer, intent(in) :: n,Nint integer, intent(in) :: n,Nint,istate
double precision, intent(out) :: e_0 double precision, intent(out) :: e_0
double precision, intent(in) :: u_0(n) double precision, intent(in) :: u_0(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
call u_0_H_u_0_mrcc_nstates(e_0,u_0,n,keys_tmp,Nint,1,n,istate)
end
subroutine u_0_H_u_0_mrcc_nstates(e_0,u_0,n,keys_tmp,Nint,istate,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(n,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
integer,intent(in) :: istate integer,intent(in) :: istate
double precision :: H_jj(n) double precision :: H_jj(n)
double precision :: v_0(n) double precision :: v_0(n,N_st)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j integer :: i,j
do i = 1, n do i = 1, n
@ -392,12 +420,14 @@ subroutine u0_H_u_0_mrcc(e_0,u_0,n,keys_tmp,Nint,istate)
H_jj(idx_ref(i)) += delta_ii(istate,i) H_jj(idx_ref(i)) += delta_ii(istate,i)
enddo enddo
call H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate) call H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate,N_st,sze_8)
e_0 = u_dot_v(v_0,u_0,n)/u_dot_u(u_0,n) 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
end end
subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate) subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -407,130 +437,153 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
! !
! H_jj : array of <j|H|j> ! H_jj : array of <j|H|j>
END_DOC END_DOC
integer, intent(in) :: n,Nint,istate integer, intent(in) :: n,Nint,istate_in
double precision, intent(out) :: v_0(n) double precision, intent(out) :: v_0(n)
double precision, intent(in) :: u_0(n) double precision, intent(in) :: u_0(n)
double precision, intent(in) :: H_jj(n) double precision, intent(in) :: H_jj(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
integer, allocatable :: idx(:) call H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,1,n)
end
subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,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,Nint,istate_in,N_st,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 double precision :: hij
double precision, allocatable :: vt(:) double precision, allocatable :: vt(:,:)
integer :: i,j,k,l, jj,ii integer :: i,j,k,l, jj,ii
integer :: i0, j0 integer :: i0, j0
integer(bit_kind) :: sorted_i(Nint)
integer :: shortcut(0:n+1), sort_idx(n)
integer(bit_kind) :: sorted(Nint,n), version(Nint,n)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass integer,allocatable :: shortcut(:,:), sort_idx(:,:)
! integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, pass, istate
ASSERT (Nint > 0) ASSERT (Nint > 0)
ASSERT (Nint == N_int) ASSERT (Nint == N_int)
ASSERT (n>0) ASSERT (n>0)
PROVIDE ref_bitmask_energy delta_ij PROVIDE ref_bitmask_energy
integer, parameter :: block_size = 157 allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
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 PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii,sh, sh2, ni, exa, ext, org_i, org_j, endi, pass) & !$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij,sorted,shortcut,sort_idx,version) !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,sze_8,&
!$OMP istate_in,delta_ij,N_det_ref,N_det_non_ref,idx_ref,idx_non_ref)
allocate(vt(sze_8,N_st))
!$OMP DO SCHEDULE(static)
do i=1,n
v_0(i) = H_jj(i) * u_0(i)
enddo
!$OMP END DO
allocate(idx(0:n), vt(n))
Vt = 0.d0 Vt = 0.d0
!$OMP SINGLE
call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint)
!$OMP END SINGLE
!$OMP DO SCHEDULE(dynamic) !$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0) do sh=1,shortcut(0,1)
do sh2=1,sh do sh2=sh,shortcut(0,1)
exa = 0 exa = 0
do ni=1,Nint do ni=1,Nint
exa += popcnt(xor(version(ni,sh), version(ni,sh2))) exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
end do end do
if(exa > 2) then if(exa > 2) then
cycle cycle
end if end if
do i=shortcut(sh),shortcut(sh+1)-1 do i=shortcut(sh,1),shortcut(sh+1,1)-1
org_i = sort_idx(i,1)
if(sh==sh2) then if(sh==sh2) then
endi = i-1 endi = i-1
else else
endi = shortcut(sh2+1)-1 endi = shortcut(sh2+1,1)-1
end if end if
do ni=1,Nint
sorted_i(ni) = sorted(ni,i,1)
enddo
do j=shortcut(sh2),endi do j=shortcut(sh2,1),endi
org_j = sort_idx(j,1)
ext = exa ext = exa
do ni=1,Nint do ni=1,Nint
ext += popcnt(xor(sorted(ni,i), sorted(ni,j))) ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
end do end do
if(ext <= 4) then if(ext <= 4) then
org_i = sort_idx(i)
org_j = sort_idx(j)
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij) call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
vt (org_i) = vt (org_i) + hij*u_0(org_j) do istate=1,N_st
vt (org_j) = vt (org_j) + hij*u_0(org_i) vt (org_i,istate) = vt (org_i,istate) + hij*u_0(org_j,istate)
end if vt (org_j,istate) = vt (org_j,istate) + hij*u_0(org_i,istate)
end do
end do
end do
enddo enddo
!$OMP END DO endif
enddo
!$OMP SINGLE enddo
call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut, version, n, Nint) enddo
!$OMP END SINGLE enddo
!$OMP END DO NOWAIT
!$OMP DO SCHEDULE(dynamic) !$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0) do sh=1,shortcut(0,2)
do i=shortcut(sh),shortcut(sh+1)-1 do i=shortcut(sh,2),shortcut(sh+1,2)-1
do j=shortcut(sh),i-1 org_i = sort_idx(i,2)
do j=shortcut(sh,2),i-1
org_j = sort_idx(j,2)
ext = 0 ext = 0
do ni=1,Nint do ni=1,Nint
ext += popcnt(xor(sorted(ni,i), sorted(ni,j))) ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
end do end do
if(ext == 4) then if(ext == 4) then
org_i = sort_idx(i)
org_j = sort_idx(j)
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij) call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
vt (org_i) = vt (org_i) + hij*u_0(org_j) do istate=1,N_st
vt (org_j) = vt (org_j) + hij*u_0(org_i) vt (org_i,istate) = vt (org_i,istate) + hij*u_0(org_j,istate)
vt (org_j,istate) = vt (org_j,istate) + hij*u_0(org_i,istate)
enddo
end if end if
end do end do
end do end do
enddo enddo
!$OMP END DO !$OMP END DO NOWAIT
!$OMP DO
!$OMP DO SCHEDULE(guided)
do ii=1,n_det_ref do ii=1,n_det_ref
i = idx_ref(ii) i = idx_ref(ii)
do jj = 1, n_det_non_ref do jj = 1, n_det_non_ref
j = idx_non_ref(jj) j = idx_non_ref(jj)
vt (i) = vt (i) + delta_ij(istate,jj,ii)*u_0(j) do istate=1,N_st
vt (j) = vt (j) + delta_ij(istate,jj,ii)*u_0(i) vt (i,istate) = vt (i,istate) + delta_ij(istate_in,jj,ii)*u_0(j,istate)
vt (j,istate) = vt (j,istate) + delta_ij(istate_in,jj,ii)*u_0(i,istate)
enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP CRITICAL !$OMP CRITICAL
do i=1,n do istate=1,N_st
v_0(i) = v_0(i) + vt(i) do i=n,1,-1
v_0(i,istate) = v_0(i,istate) + vt(i,istate)
enddo
enddo enddo
!$OMP END CRITICAL !$OMP END CRITICAL
deallocate(idx,vt)
deallocate(vt)
!$OMP END PARALLEL !$OMP END PARALLEL
do istate=1,N_st
do i=1,n
v_0(i,istate) += H_jj(i) * u_0(i,istate)
enddo
enddo
deallocate (shortcut, sort_idx, sorted, version)
end end

4
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -129,7 +129,7 @@ END_PROVIDER
integer :: i_other_state integer :: i_other_state
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:) double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
integer :: i_state integer :: i_state
double precision :: s2,e_0 double precision :: e_0
integer :: i,j,k integer :: i,j,k
double precision, allocatable :: s2_eigvalues(:) double precision, allocatable :: s2_eigvalues(:)
double precision, allocatable :: e_array(:) double precision, allocatable :: e_array(:)
@ -168,7 +168,7 @@ END_PROVIDER
N_det,size(eigenvectors,1)) N_det,size(eigenvectors,1))
do j=1,N_det do j=1,N_det
! Select at least n_states states with S^2 values closed to "expected_s2" ! Select at least n_states states with S^2 values closed to "expected_s2"
if(dabs(s2-expected_s2).le.0.5d0)then if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
i_state += 1 i_state += 1
index_good_state_array(i_state) = j index_good_state_array(i_state) = j
good_state_array(j) = .True. good_state_array(j) = .True.

6
src/Determinants/davidson.irp.f
View File

@ -327,7 +327,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
integer :: k_pairs, kl integer :: k_pairs, kl
integer :: iter2 integer :: iter2
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:), Wt(:) double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:)
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:) double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
double precision :: diag_h_mat_elem double precision :: diag_h_mat_elem
double precision :: residual_norm(N_st) double precision :: residual_norm(N_st)
@ -335,7 +335,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
double precision :: to_print(2,N_st) double precision :: to_print(2,N_st)
double precision :: cpu, wall double precision :: cpu, wall
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, Wt, y, h, lambda !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, y, h, lambda
call write_time(iunit) call write_time(iunit)
@ -370,7 +370,6 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
allocate( & allocate( &
kl_pairs(2,N_st*(N_st+1)/2), & kl_pairs(2,N_st*(N_st+1)/2), &
W(sze_8,N_st,davidson_sze_max), & W(sze_8,N_st,davidson_sze_max), &
Wt(sze), &
U(sze_8,N_st,davidson_sze_max), & U(sze_8,N_st,davidson_sze_max), &
R(sze_8,N_st), & R(sze_8,N_st), &
h(N_st,davidson_sze_max,N_st,davidson_sze_max), & h(N_st,davidson_sze_max,N_st,davidson_sze_max), &
@ -612,7 +611,6 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
deallocate ( & deallocate ( &
kl_pairs, & kl_pairs, &
W, & W, &
Wt, &
U, & U, &
R, & R, &
h, & h, &