LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity

microlist for is_connected_to

Browse Source
This commit is contained in:
Yann Garniron 2015-12-18 14:29:45 +01:00
parent 97bc25183f
commit 0ffefd2f75
1 changed files with 25 additions and 17 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

42
plugins/Perturbation/perturbation.template.f
View File

@ -35,7 +35,10 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
integer, allocatable :: idx_microlist(:,:), N_microlist(:) integer, allocatable :: idx_microlist(:,:), N_microlist(:)
integer :: mobiles(2), smallerlist integer :: mobiles(2), smallerlist
integer(bit_kind), allocatable :: microlist_gen(:,:,:,:)
integer, allocatable :: idx_microlist_gen(:,:), N_microlist_gen(:)
allocate( minilist(Nint,2,N_det_selectors), & allocate( minilist(Nint,2,N_det_selectors), &
minilist_gen(Nint,2,N_det_generators), & minilist_gen(Nint,2,N_det_generators), &
idx_minilist(N_det_selectors)) idx_minilist(N_det_selectors))
@ -61,10 +64,13 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
idx_microlist(N_minilist, 0:mo_tot_num*2), & idx_microlist(N_minilist, 0:mo_tot_num*2), &
N_microlist(0:mo_tot_num*2) ) N_microlist(0:mo_tot_num*2) )
allocate( microlist_gen(Nint,2,N_minilist_gen, 0:mo_tot_num*2), &
idx_microlist_gen(N_minilist_gen, 0:mo_tot_num*2), &
N_microlist_gen(0:mo_tot_num*2) )
if(key_mask(1,1) /= 0) then if(key_mask(1,1) /= 0) then
call create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist,Nint) call create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist,Nint)
call create_microlist(minilist_gen, N_minilist_gen, key_mask, microlist_gen, idx_microlist_gen, N_microlist_gen,Nint)
do i=0,mo_tot_num*2 do i=0,mo_tot_num*2
do k=1,N_microlist(i) do k=1,N_microlist(i)
idx_microlist(k,i) = idx_minilist(idx_microlist(k,i)) idx_microlist(k,i) = idx_minilist(idx_microlist(k,i))
@ -74,31 +80,29 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
do i=1,buffer_size do i=1,buffer_size
if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
cycle
end if
if (is_in_wavefunction(buffer(1,1,i),Nint)) then if (is_in_wavefunction(buffer(1,1,i),Nint)) then
cycle cycle
endif endif
if(key_mask(1,1) /= 0) then
call getMobiles(buffer(:,:,i), key_mask, mobiles, Nint)
! if(popcnt(buffer(1,1,i)) + popcnt(buffer(2,1,i)) /= 16 .or. popcnt(buffer(1,2,i)) + popcnt(buffer(2,2,i)) /= 16 .or. popcnt(key_mask(1,1)) + popcnt(key_mask(1,2)) /= 30) then
! print *, "wtf?"
! print '(3(B70))', buffer(:,1,i)
! print '(3(B70))', buffer(:,2,i)
! print '(3(B70))', popcnt(key_mask(1,1))
! print '(3(B70))', popcnt(key_mask(1,2))
! end if
if(key_mask(1,1) /= 0) then
call getMobiles(buffer(:,:,i), key_mask, mobiles, Nint)
if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
smallerlist = mobiles(1) smallerlist = mobiles(1)
else else
smallerlist = mobiles(2) smallerlist = mobiles(2)
end if end if
if(N_microlist(smallerlist) > 0) then
if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,:,smallerlist), Nint, N_microlist_gen(smallerlist))) then
cycle
end if
end if
if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,:,0), Nint, N_microlist_gen(0))) then
cycle
end if
if(N_microlist(smallerlist) > 0) then if(N_microlist(smallerlist) > 0) then
microlist(:,:,N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = microlist(:,:,1:N_microlist(smallerlist),smallerlist) microlist(:,:,N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = microlist(:,:,1:N_microlist(smallerlist),smallerlist)
idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist) idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist)
@ -110,6 +114,10 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0),n_st,microlist(:,:,:,0),idx_microlist(:,0),N_microlist(smallerlist)+N_microlist(0)) c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0),n_st,microlist(:,:,:,0),idx_microlist(:,0),N_microlist(smallerlist)+N_microlist(0))
else else
if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
cycle
end if
call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
end if end if