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Removed memory bottleneck in CISD SC2

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This commit is contained in:
Anthony Scemama 2015-03-19 14:08:26 +01:00
parent 6c7d94f403
commit 39bf2889ce
3 changed files with 40 additions and 95 deletions
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3
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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@ -64,9 +64,8 @@ program cisd_sc2_selected
endif
enddo
N_det = min(n_det_max_cisd_sc2,N_det)
touch N_det psi_det psi_coef
davidson_threshold = 1.d-10
touch davidson_threshold davidson_criterion
touch N_det psi_det psi_coef davidson_threshold davidson_criterion
call diagonalize_CI_SC2
pt2 = 0.d0
if(do_pt2_end)then

130
src/Dets/SC2.irp.f
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@ -38,23 +38,11 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
integer,allocatable :: degree_exc(:), index_double(:)
integer :: i_ok
double precision,allocatable :: e_corr_array(:),H_jj_ref(:),H_jj_dressed(:),hij_double(:)
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:),H_matrix_tmp(:,:)
integer(bit_kind), allocatable :: doubles(:,:,:)
integer ,parameter :: sze_max = 1000
if(sze.le.sze_max)then
allocate (eigenvectors(size(H_matrix_all_dets,1),sze))
allocate (H_matrix_tmp(size(H_matrix_all_dets,1),sze))
allocate (eigenvalues(sze))
do i = 1, sze
do j = 1, sze
H_matrix_tmp(i,j) = H_matrix_all_dets(i,j)
enddo
enddo
endif
allocate (doubles(Nint,2,sze),e_corr_array(sze),H_jj_ref(sze),H_jj_dressed(sze), &
index_double(sze), degree_exc(sze), hij_double(sze))
allocate (doubles(Nint,2,sze),e_corr_array(sze),H_jj_ref(sze),H_jj_dressed(sze),&
index_double(sze), degree_exc(sze), hij_double(sze))
call write_time(output_Dets)
write(output_Dets,'(A)') ''
write(output_Dets,'(A)') 'CISD SC2'
@ -119,8 +107,8 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
select case (N_int)
case (1)
do j=1,N_double
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j)))
if (degree<=ishft(degree_exc(i),1)) then
@ -129,10 +117,10 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
enddo
case (2)
do j=1,N_double
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) + &
popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) + &
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) + &
popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) + &
popcnt(xor( dets_in(2,2,i),doubles(2,2,j)))
if (degree<=ishft(degree_exc(i),1)) then
@ -141,19 +129,19 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
enddo
case (3)
do j=1,N_double
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) + &
popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) + &
popcnt(xor( dets_in(2,2,i),doubles(2,2,j))) + &
popcnt(xor( dets_in(3,1,i),doubles(3,1,j))) + &
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) + &
popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) + &
popcnt(xor( dets_in(2,2,i),doubles(2,2,j))) + &
popcnt(xor( dets_in(3,1,i),doubles(3,1,j))) + &
popcnt(xor( dets_in(3,2,i),doubles(3,2,j)))
if (degree<=ishft(degree_exc(i),1)) then
accu += e_corr_array(j)
endif
enddo
case default
case default
do j=1,N_double
call get_excitation_degree(dets_in(1,1,i),doubles(1,1,j),degree,N_int)
if (degree<=degree_exc(i)) then
@ -166,23 +154,30 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
!$OMP END DO
!$OMP END PARALLEL
PROVIDE n_states_diag h_matrix_all_dets
if(sze>sze_max)then
call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_Dets)
if(sze<=N_det_max_jacobi)then
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:),H_matrix_tmp(:,:)
allocate (H_matrix_tmp(size(H_matrix_all_dets,1),sze),eigenvalues(sze),eigenvectors(size(H_matrix_all_dets,1),sze))
do j=1,sze
do i=1,sze
H_matrix_tmp(i,j) = H_matrix_all_dets(i,j)
enddo
enddo
do i = 1,sze
H_matrix_tmp(i,i) = H_jj_dressed(i)
enddo
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_tmp,size(H_matrix_all_dets,1),sze)
do j=1,min(N_states_diag,sze)
do i=1,sze
u_in(i,j) = eigenvectors(i,j)
enddo
energies(j) = eigenvalues(j)
enddo
deallocate (H_matrix_tmp, eigenvalues, eigenvectors)
else
do i = 1,sze
H_matrix_tmp(i,i) = H_jj_dressed(i)
enddo
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_tmp,size(H_matrix_all_dets,1),sze)
do j=1,min(N_states_diag,sze)
do i=1,sze
u_in(i,j) = eigenvectors(i,j)
enddo
energies(j) = eigenvalues(j)
enddo
call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_Dets)
endif
e_corr_double = 0.d0
inv_c0 = 1.d0/u_in(index_hf,1)
do i = 1, N_double
@ -212,56 +207,9 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
enddo
call write_time(output_Dets)
deallocate (doubles,e_corr_array,H_jj_ref,H_jj_dressed, &
index_double, degree_exc, hij_double)
deallocate (doubles,e_corr_array,H_jj_ref,H_jj_dressed, &
index_double, degree_exc, hij_double)
end
subroutine repeat_excitation(key_in,key_1,key_2,i_ok,Nint)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: key_in(Nint,2),key_1(Nint,2),key_2(Nint,2)
integer :: Nint
integer,intent(out) :: i_ok
integer :: ispin,i_hole,k_hole,j_hole,i_particl,k_particl,j_particl,i_trou,degree,exc(0:2,2,2)
double precision :: phase
i_ok = 1
call get_excitation(key_1,key_2,exc,degree,phase,Nint)
integer :: h1,p1,h2,p2,s1,s2
if(degree==2)then
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
! first hole
k_hole = ishft(h1-1,-5)+1
j_hole = h1-ishft(k_hole-1,5)-1
if(iand(key_in(k_hole,s1),ibset(0,j_hole)).eq.0)then
i_ok = 0
return
endif
! second hole
k_hole = ishft(h2-1,-5)+1
j_hole = h2-ishft(k_hole-1,5)-1
if(iand(key_in(k_hole,s2),ibset(0,j_hole)).eq.0)then
i_ok = 0
return
endif
! first particle
k_particl = ishft(p1-1,-5)+1
j_particl = p1-ishft(k_particl-1,5)-1
if(iand(key_in(k_particl,s1),ibset(0,j_particl)).ne.0)then
i_ok = 0
return
endif
! second particle
k_particl = ishft(p2-1,-5)+1
j_particl = p2-ishft(k_particl-1,5)-1
if(iand(key_in(k_particl,s2),ibset(0,j_particl)).ne.0)then
i_ok = 0
return
endif
return
endif
end

2
src/Dets/diagonalize_CI_SC2.irp.f
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@ -34,12 +34,10 @@ END_PROVIDER
do j=1,N_states_diag
do i=1,N_det
CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
! CI_SC2_eigenvectors(i,j) = CI_eigenvectors(i,j)
enddo
CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
enddo
double precision :: convergence
call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
size(CI_SC2_eigenvectors,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
END_PROVIDER