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union microlist

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This commit is contained in:
Yann Garniron 2016-07-13 13:17:26 +02:00
parent ece06c79ae
commit 32e911cea8
1 changed files with 124 additions and 56 deletions
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180
plugins/Full_CI_ZMQ/selection.irp.f
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@ -119,7 +119,7 @@ subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
if(N_particles(1) /= (27-9) .or. N_particles(2) /= (27-8) .or. N_holes(1) /= 4 .or. N_holes(2) /= 3) stop "wyyyzkklk"
! Create excited determinants
! ---------------------------
@ -206,12 +206,11 @@ subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
! call i_H_psi(exc_det,psi_selectors,psi_selectors_coef,N_int,N_det_selectors,psi_selectors_size,N_states,i_H_psi_value)
!
nok = .false.
sporb = i_particle + (ispin - 1) * mo_tot_num
! !
! if(N_microlist(sporb) > 0) call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int)
! if(nok) cycle
sporb = i_particle + (ispin - 1) * mo_tot_num
! ! !
if(N_microlist(sporb) > 0) call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int)
if(nok) cycle
!
if(N_microlist(0) > 0) call i_H_psi(exc_det,microlist,psi_coef_microlist,N_int,N_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value)
if(N_microlist(sporb) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_microlist(sporb)),psi_coef_microlist(ptr_microlist(sporb), 1),N_int,N_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2)
i_H_psi_value(:) = i_H_psi_value(:) + i_H_psi_value2(:)
@ -266,8 +265,6 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
double precision, intent(in) :: E0(N_states)
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision, save :: med = 0d0
double precision, save :: nmed = 0d0
ASSERT (thr >= 0.d0)
integer :: i,j,k,l,j1,j2,i1,i2,ib,jb
@ -295,8 +292,6 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
if(N_particles(1) /= (27-9) .or. N_particles(2) /= (27-8) .or. N_holes(1) /= 4 .or. N_holes(2) /= 3) stop "wyyyzkklk"
! Create excited determinants
! ---------------------------
@ -343,48 +338,69 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
integer(bit_kind) :: microlist(N_int, 2, N_det_selectors * 4)
double precision :: psi_coef_microlist(psi_selectors_size * 4, N_states)
integer :: idx_tmicrolist(N_det_selectors * 4), ptr_tmicrolist(0:mo_tot_num * 2 + 1), N_tmicrolist(0:mo_tot_num * 2)
integer(bit_kind) :: tmicrolist(N_int, 2, N_det_selectors * 4)
double precision :: psi_coef_tmicrolist(psi_selectors_size * 4, N_states)
call create_microlist_double(psi_selectors, i_generator, N_det_selectors, ion_det, &
microlist, idx_microlist, N_microlist, ptr_microlist, &
tmicrolist, idx_tmicrolist, N_tmicrolist, ptr_tmicrolist, &
N_int)
call create_microlist_double(psi_selectors, i_generator, N_det_selectors, ion_det, microlist, idx_microlist, N_microlist, ptr_microlist, N_int)
do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1
psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:) !!!!!! :
psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:)
enddo
do j=1, ptr_tmicrolist(mo_tot_num * 2 + 1) - 1
psi_coef_tmicrolist(j,:) = psi_selectors_coef(idx_tmicrolist(j),:)
enddo
if(ptr_microlist(mo_tot_num * 2 + 1) == 1) then
if(ptr_microlist(mo_tot_num * 2 + 1) == 1 .and. ptr_tmicrolist(mo_tot_num * 2 + 1) == 1) then
cycle
endif
! Create particles
! ----------------
integer :: i_particle1, i_particle2, k_particle, j_particle
do j1=1,N_particles(ispin1)
i_particle1 = particle_list(j1, ispin1)
p1 = i_particle1 + (ispin1 - 1) * mo_tot_num
if(N_tmicrolist(p1) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p1)) < i_generator) cycle
jb = 1
if(ispin1 == ispin2) jb = j1+1
do j2=jb,N_particles(ispin2)
exc_det = ion_det
integer :: i_particle2, k_particle, j_particle
i_particle2 = particle_list(j2, ispin2)
integer :: p1, p2
p2 = i_particle2 + (ispin2 - 1) * mo_tot_num
if(N_tmicrolist(p2) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p2)) < i_generator) cycle
if(N_microlist(p1) < N_microlist(p2)) then
sporb = p1
else
sporb = p2
endif
! Apply the particle
k_particle = ishft(i_particle2-1,-bit_kind_shift)+1 ! N_int
j_particle = i_particle2-ishft(k_particle-1,bit_kind_shift)-1 ! bit index
exc_det(k_particle,ispin2) = ibset(exc_det(k_particle,ispin2),j_particle)
integer :: i_particle1
i_particle1 = particle_list(j1, ispin1)
! Apply the particle
k_particle = ishft(i_particle1-1,-bit_kind_shift)+1 ! N_int
j_particle = i_particle1-ishft(k_particle-1,bit_kind_shift)-1 ! bit index
exc_det(k_particle,ispin1) = ibset(exc_det(k_particle,ispin1),j_particle)
if(N_microlist(i_particle1 + (ispin1 - 1) * mo_tot_num) < N_microlist(i_particle2 + (ispin2 - 1) * mo_tot_num)) then
sporb = i_particle1 + (ispin1 - 1) * mo_tot_num
else
sporb = i_particle2 + (ispin2 - 1) * mo_tot_num
endif
nmed += N_microlist(0)
med += N_microlist(sporb)
print *, "MICRO", nmed / med
! TODO
logical, external :: is_in_wavefunction
@ -395,19 +411,53 @@ subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,
double precision :: i_H_psi_value(N_states), i_H_psi_value2(N_states)
i_H_psi_value = 0d0
i_H_psi_value2 = 0d0
integer :: sporb
! call i_H_psi(exc_det,psi_selectors,psi_selectors_coef,N_int,N_det_selectors,psi_selectors_size,N_states,i_H_psi_value)
! call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int)
! if(nok) cycle
!
! call check_past(exc_det, microlist, idx_microlist, N_microlist(0), i_generator, nok, N_int)
! if(nok) cycle
!
nok = .false.
call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int)
if(nok) cycle
if(N_microlist(0) > 0) call i_H_psi(exc_det,microlist,psi_coef_microlist,N_int,N_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value)
if(N_microlist(sporb) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_microlist(sporb)),psi_coef_microlist(ptr_microlist(sporb), 1),N_int,N_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2)
i_H_psi_value = i_H_psi_value + i_H_psi_value2
integer :: c1, c2
double precision :: hij
c1 = ptr_tmicrolist(p1)
c2 = ptr_tmicrolist(p2)
do while(.true.)
if(c1 >= ptr_tmicrolist(p1+1) .or. c2 >= ptr_tmicrolist(p2+1)) then
call i_H_psi(exc_det,tmicrolist(1,1,c1),psi_coef_tmicrolist(c1, 1),N_int, ptr_tmicrolist(p1+1)-c1 ,psi_selectors_size*4,N_states,i_H_psi_value2)
i_H_psi_value = i_H_psi_value + i_H_psi_value2
call i_H_psi(exc_det,tmicrolist(1,1,c2),psi_coef_tmicrolist(c2, 1),N_int, ptr_tmicrolist(p2+1)-c2 ,psi_selectors_size*4,N_states,i_H_psi_value2)
i_H_psi_value = i_H_psi_value + i_H_psi_value2
exit
endif
if(idx_tmicrolist(c1) < idx_tmicrolist(c2)) then
call i_H_j(exc_det,tmicrolist(1,1,c1),N_int,hij)
do j = 1, N_states
i_H_psi_value(j) = i_H_psi_value(j) + psi_coef_tmicrolist(c1,j)*hij
enddo
c1 += 1
else
call i_H_j(exc_det,tmicrolist(1,1,c2),N_int,hij)
do j = 1, N_states
i_H_psi_value(j) = i_H_psi_value(j) + psi_coef_tmicrolist(c2,j)*hij
enddo
if(idx_tmicrolist(c1) == idx_tmicrolist(c2)) c1 = c1 + 1
c2 += 1
end if
enddo
double precision :: Hii, diag_H_mat_elem_fock
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int)
double precision :: delta_E, e_pert
@ -479,7 +529,6 @@ subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microl
continue
else if(nt < 3) then
if(i < i_cur) then !!!!!!!!!!!!!!!!!!!!! DESACTIVADO
print *, i, i_cur
N_microlist(:) = 0 !!!! PAST LINKED TO EVERYBODY!
ptr_microlist(:) = 1
return
@ -543,7 +592,8 @@ subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microl
end subroutine
subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, &
tmicrolist, idx_tmicrolist, N_tmicrolist, ptr_tmicrolist, Nint)
use bitmasks
integer, intent(in) :: Nint, i_cur, N_minilist
integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2)
@ -551,8 +601,11 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
integer, intent(out) :: N_microlist(0:mo_tot_num*2), ptr_microlist(0:mo_tot_num*2+1), idx_microlist(N_minilist*4)
integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4)
integer, intent(out) :: N_tmicrolist(0:mo_tot_num*2), ptr_tmicrolist(0:mo_tot_num*2+1), idx_tmicrolist(N_minilist*4)
integer(bit_kind), intent(out) :: tmicrolist(Nint,2,N_minilist*4)
integer :: i,j,k,s,nt,n_element(2)
integer :: list(Nint*bit_kind_size,2), cur_microlist(0:mo_tot_num*2+1)
integer :: list(Nint*bit_kind_size,2), cur_microlist(0:mo_tot_num*2+1), cur_tmicrolist(0:mo_tot_num*2+1)
integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2)
integer :: mo_tot_num_2
mo_tot_num_2 = mo_tot_num+mo_tot_num
@ -565,6 +618,7 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
do i=0,mo_tot_num_2
N_microlist(i) = 0
N_tmicrolist(i) = 0
enddo
do i=1, N_minilist
@ -577,32 +631,40 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
if(nt > 4) then !! TOO MANY DIFFERENCES
continue
else if(nt < 3 .and. i < i_cur) then
N_microlist = 0 !!!! PAST LINKED TO EVERYBODY!
ptr_microlist = 1
return
else if(nt == 4) then
else if(nt < 3) then
if(i < i_cur) then
N_microlist = 0 !!!! PAST LINKED TO EVERYBODY!
ptr_microlist = 1
N_tmicrolist = 0 !!!! PAST LINKED TO EVERYBODY!
ptr_tmicrolist = 1
return
else
N_microlist(0) = N_microlist(0) + 1
endif
else
call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint)
call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint)
do s=1,2
do j=1,n_element(s)
nt = list(j,s) + mo_tot_num * (s-1)
N_microlist(nt) = N_microlist(nt) + 1
k = list(j,s) + mo_tot_num * (s-1)
if(nt == 4) N_microlist(k) = N_microlist(k) + 1
if(nt == 3) N_tmicrolist(k) = N_tmicrolist(k) + 1
end do
end do
else
N_microlist(0) = N_microlist(0) + 1
endif
end do
ptr_microlist(0) = 1
ptr_tmicrolist(0) = 1
do i=1,mo_tot_num_2+1
ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1)
ptr_tmicrolist(i) = ptr_tmicrolist(i-1) + N_tmicrolist(i-1)
end do
do i=0,mo_tot_num_2+1
cur_microlist(i) = ptr_microlist(i)
cur_tmicrolist(i) = ptr_tmicrolist(i)
end do
@ -615,24 +677,35 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint)
call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint)
if(n_element(1) + n_element(2) < 4) then
if(n_element(1) + n_element(2) > 4) then
cycle
else if(n_element(1) + n_element(2) < 3) then
idx_microlist(cur_microlist(0)) = i
do k=1,Nint
microlist(k,1,cur_microlist(0)) = minilist(k,1,i)
microlist(k,2,cur_microlist(0)) = minilist(k,2,i)
enddo
cur_microlist(0) = cur_microlist(0) + 1
else if(n_element(1) + n_element(2) == 4) then
else ! if(n_element(1) + n_element(2) == 4) then
do s = 1, 2
do j=1,n_element(s)
nt = list(j,s) + mo_tot_num * (s-1)
idx_microlist(cur_microlist(nt)) = i
do k=1,Nint
microlist(k,1,cur_microlist(nt)) = minilist(k,1,i)
microlist(k,2,cur_microlist(nt)) = minilist(k,2,i)
enddo
cur_microlist(nt) = cur_microlist(nt) + 1
if(n_element(1) + n_element(2) == 4) then
idx_microlist(cur_microlist(nt)) = i
do k=1,Nint
microlist(k,1,cur_microlist(nt)) = minilist(k,1,i)
microlist(k,2,cur_microlist(nt)) = minilist(k,2,i)
enddo
cur_microlist(nt) = cur_microlist(nt) + 1
else
idx_tmicrolist(cur_tmicrolist(nt)) = i
do k=1,Nint
tmicrolist(k,1,cur_tmicrolist(nt)) = minilist(k,1,i)
tmicrolist(k,2,cur_tmicrolist(nt)) = minilist(k,2,i)
enddo
cur_tmicrolist(nt) = cur_tmicrolist(nt) + 1
endif
end do
end do
end if
@ -657,11 +730,6 @@ subroutine check_past(det, list, idx, N, cur, ok, Nint)
s += popcnt(xor(det(ni,1), list(ni,1,i))) + popcnt(xor(det(ni,2), list(ni,2,i)))
end do
if(s <= 4) then
if(s /= 2 .and. s /= 4) then
print *,s
call debug_det(det, N_int)
stop "s"
endif
ok = .true.
return
end if