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https://github.com/LCPQ/quantum_package
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simple N^4 integral map - integral driven d0
This commit is contained in:
Yann Garniron
parent
a117ac1a6b
commit
993517cef0
@ -1,5 +1,18 @@
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BEGIN_PROVIDER [ double precision, integral8, (mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num) ]
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integral8 = 0d0
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integer :: h1, h2
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print *, "provide int"
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do h1=1, mo_tot_num
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do h2=1, mo_tot_num
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call get_mo_bielec_integrals_ij(h1, h2 ,mo_tot_num,integral8(1,1,h1,h2),mo_integrals_map)
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end do
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end do
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print *, "end provide int"
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END_PROVIDER
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subroutine selection_slave(thread,iproc)
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use f77_zmq
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use selection_types
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@ -611,11 +624,13 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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call check_past_s(exc_det, microlist(1,1,ptr_microlist(sporb)), N_microlist(sporb) - N_futur_microlist(sporb), nok, N_int)
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if(nok) cycle
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!DET DRIVEN
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if(N_futur_microlist(0) > 0) then
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call i_H_psi(exc_det,microlist(1,1,ptr_futur_microlist(0)),psi_coef_microlist(ptr_futur_microlist(0), 1),N_int,N_futur_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value)
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end if
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! if(N_futur_microlist(0) > 0) then
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! call i_H_psi(exc_det,microlist(1,1,ptr_futur_microlist(0)),psi_coef_microlist(ptr_futur_microlist(0), 1),N_int,N_futur_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value)
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! end if
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!INTEGRAL DRIVEN
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! i_H_psi_value = d0s(mod(p1-1, mo_tot_num)+1, mod(p2-1, mo_tot_num)+1, :)
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do j=1, N_states
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i_H_psi_value(j) = d0s(mod(p1-1, mo_tot_num)+1, mod(p2-1, mo_tot_num)+1, j)
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end do
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if(N_futur_microlist(sporb) > 0) then
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@ -888,10 +903,13 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
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integer, allocatable :: n_element(:,:), idx(:), list(:,:,:)
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integer :: cur_microlist(0:mo_tot_num*2+1), cur_tmicrolist(0:mo_tot_num*2+1)
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integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2)
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integer :: mo_tot_num_2
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integer :: mo_tot_num_2, pwen(4), pweni
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logical,intent(out) :: isinwf(mo_tot_num*2, mo_tot_num*2)
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double precision, intent(out) :: d0s(mo_tot_num, mo_tot_num, N_states)
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double precision :: integ(mo_tot_num, mo_tot_num)
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logical :: banned(mo_tot_num*2), banned_pair(mo_tot_num*2, mo_tot_num*2)
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banned = .false.
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banned_pair = .false.
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allocate(list(4,2,N_minilist), n_element(2,N_minilist), idx(0:N_minilist))
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@ -961,6 +979,44 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
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end do
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do i=1, idx(0)
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if(n_element(1, i) + n_element(2, i) == 2) cycle
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pweni = 0
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do s = 1, 2
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do j=1,n_element(s,i)
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nt = list(j,s,i) + mo_tot_num * (s-1)
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if(n_element(1,i) + n_element(2,i) == 4) then
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pweni += 1
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pwen(pweni) = nt
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idx_microlist(cur_microlist(nt)) = idx(i)
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do k=1,Nint
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microlist(k,1,cur_microlist(nt)) = minilist(k,1,idx(i))
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microlist(k,2,cur_microlist(nt)) = minilist(k,2,idx(i))
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enddo
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cur_microlist(nt) = cur_microlist(nt) + 1
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else
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if(idx(i) < i_cur) banned(nt) = .true.
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idx_tmicrolist(cur_tmicrolist(nt)) = idx(i)
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do k=1,Nint
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tmicrolist(k,1,cur_tmicrolist(nt)) = minilist(k,1,idx(i))
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tmicrolist(k,2,cur_tmicrolist(nt)) = minilist(k,2,idx(i))
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enddo
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cur_tmicrolist(nt) = cur_tmicrolist(nt) + 1
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endif
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end do
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end do
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if(idx(i) < i_cur .and. pweni == 4) then
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do j=1,4
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do k=j+1,4
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banned_pair(pwen(j), pwen(k)) = .true.
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banned_pair(pwen(k), pwen(j)) = .true.
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end do
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end do
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end if
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end do
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do i=1, idx(0)
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if(n_element(1, i) + n_element(2, i) <= 2) then
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idx_microlist(cur_microlist(0)) = idx(i)
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@ -978,108 +1034,47 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
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isinwf(nt, nt2) = .true.
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isinwf(nt2, nt) = .true.
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!!!! INTEGRAL DRIVEN
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!!!!!!!!!!!!!!!!!!!!
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! call get_d0(minilist(1,1,idx(i)), integ, key_mask, 1+(nt2-1)/mo_tot_num, 1+(nt-1)/mo_tot_num, &
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! mod(nt2-1, mo_tot_num)+1, mod(nt-1, mo_tot_num)+1)
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!
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! do j=1, N_states
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! do nt=1, mo_tot_num
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! do nt2=1, mo_tot_num
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! d0s(nt,nt2,j) = d0s(nt,nt2,j) + (integ(nt,nt2) * psi_selectors_coef(idx(i), j)) !!! SUPPOSE MINILIST = SELECTORS !!!!
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! end do
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! end do
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! end do
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else
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do s = 1, 2
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do j=1,n_element(s,i)
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nt = list(j,s,i) + mo_tot_num * (s-1)
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! !!!!!!!!!!!!!!!!!!!!
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call get_d0(minilist(1,1,idx(i)), banned, banned_pair, integ, key_mask, 1+(nt2-1)/mo_tot_num, 1+(nt-1)/mo_tot_num, &
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mod(nt2-1, mo_tot_num)+1, mod(nt-1, mo_tot_num)+1)
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if(n_element(1,i) + n_element(2,i) == 4) then
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idx_microlist(cur_microlist(nt)) = idx(i)
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do k=1,Nint
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microlist(k,1,cur_microlist(nt)) = minilist(k,1,idx(i))
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microlist(k,2,cur_microlist(nt)) = minilist(k,2,idx(i))
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enddo
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cur_microlist(nt) = cur_microlist(nt) + 1
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else
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idx_tmicrolist(cur_tmicrolist(nt)) = idx(i)
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do k=1,Nint
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tmicrolist(k,1,cur_tmicrolist(nt)) = minilist(k,1,idx(i))
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tmicrolist(k,2,cur_tmicrolist(nt)) = minilist(k,2,idx(i))
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enddo
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cur_tmicrolist(nt) = cur_tmicrolist(nt) + 1
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endif
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end do
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do j=1, N_states
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do nt2=1, mo_tot_num
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do nt=1, mo_tot_num
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d0s(nt,nt2,j) = d0s(nt,nt2,j) + (integ(nt,nt2) * psi_selectors_coef(idx(i), j)) !!! SUPPOSE MINILIST = SELECTORS !!!!
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end do
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end do
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end do
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end if
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end do
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end subroutine
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subroutine check_past(det, list, idx, N, cur, ok, Nint)
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implicit none
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use bitmasks
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integer(bit_kind), intent(in) :: det(Nint, 2), list(Nint, 2, N)
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integer, intent(in) :: Nint, idx(N), N, cur
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logical, intent(out) :: ok
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integer :: i,s,ni
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ok = .false.
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do i=1,N
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if(idx(i) >= cur) exit
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s = 0
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do ni=1,Nint
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s += popcnt(xor(det(ni,1), list(ni,1,i))) + popcnt(xor(det(ni,2), list(ni,2,i)))
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end do
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if(s <= 4) then
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ok = .true.
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return
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end if
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end do
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end subroutine
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subroutine check_past_s(det, list, N, ok, Nint)
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implicit none
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use bitmasks
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integer(bit_kind), intent(in) :: det(Nint, 2), list(Nint, 2, N)
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integer, intent(in) :: Nint, N
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logical, intent(out) :: ok
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integer :: i,s,ni
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ok = .false.
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do i=1,N
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s = 0
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do ni=1,Nint
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s += popcnt(xor(det(ni,1), list(ni,1,i))) + popcnt(xor(det(ni,2), list(ni,2,i)))
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end do
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if(s <= 4) then
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ok = .true.
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return
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end if
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end do
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end subroutine
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subroutine get_d0(gen, mat, mask, s1, s2, h1, h2)
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subroutine get_d0(gen, banned, banned_pair, mat, mask, s1, s2, h1, h2)
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use bitmasks
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implicit none
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double precision, intent(out) :: mat(mo_tot_num, mo_tot_num)
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logical, intent(in) :: banned(mo_tot_num*2), banned_pair(mo_tot_num*2, mo_tot_num*2)
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double precision :: mat_mwen(mo_tot_num, mo_tot_num)
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integer, intent(in) :: h1, h2, s1, s2
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
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integer(bit_kind) :: det1(N_int, 2), det2(N_int, 2)
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logical :: ok, mono
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double precision :: phase, phase2, inv
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integer :: p1, p2, hmi, hma
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integer :: p1, p2, hmi, hma, ns1, ns2
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logical, external :: detEq
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integer :: exc(0:2, 2, 2), exc2(0:2,2,2)
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exc = 0
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call get_mo_bielec_integrals_ij(h1, h2 ,mo_tot_num,mat_mwen,mo_integrals_map)
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! mat_mwen = integral8(:,:,h1,h2)
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!call get_mo_bielec_integrals_ij(h1, h2 ,mo_tot_num,mat_mwen,mo_integrals_map)
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ns1 = mo_tot_num*(s1-1)
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ns2 = mo_tot_num*(s2-1)
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mat = 0d0
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if(s1 == s2) then
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hmi = min(h1, h2)
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@ -1089,20 +1084,22 @@ subroutine get_d0(gen, mat, mask, s1, s2, h1, h2)
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exc(0, :, s1) = 2
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exc(1, 1, s1) = hmi
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exc(2, 1, s1) = hma
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do p1=1,mo_tot_num
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do p2=1,mo_tot_num
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if(banned(p2 + ns2)) cycle
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do p1=1,mo_tot_num
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if(banned(p1 + ns1)) cycle
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if(p1 == p2) cycle
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if(banned_pair(p1 + ns1, p2 + ns2)) cycle
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call apply_particle(mask, (/s1,p1,s2,p2/), det2, ok, N_int)
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if(.not. ok) cycle
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mono = (hmi == p1 .or. hma == p2 .or. hmi == p2 .or. hma == p1)
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if(mono) then
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call i_h_j(gen, det2, N_int, mat(p1, p2))
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!mat(p1, p2) = phase
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else
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exc(1, 2, s1) = min(p1, p2)
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exc(2, 2, s2) = max(p2, p1)
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call get_double_excitation_phase(gen, det2, exc, phase, N_int)
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mat(p1, p2) = inv * (mat_mwen(p1, p2) - mat_mwen(p2, p1)) * phase
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mat(p1, p2) = inv * (integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2)) * phase
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end if
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end do
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end do
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@ -1113,19 +1110,21 @@ subroutine get_d0(gen, mat, mask, s1, s2, h1, h2)
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exc(1, 1, 1) = h2
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exc(1, 1, 2) = h1
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do p1=1, mo_tot_num
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do p2=1, mo_tot_num
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if(banned(p2 + ns2)) cycle
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do p1=1, mo_tot_num
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if(banned(p1 + ns1)) cycle
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if(banned_pair(p1 + ns1, p2 + ns2)) cycle
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call apply_particle(mask, (/s1,p1,s2,p2/), det2, ok, N_int)
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if(.not. ok) cycle
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mono = (h1 == p1 .or. h2 == p2)
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if(mono) then
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call i_h_j(gen, det2, N_int, phase)
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mat(p1, p2) = phase
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call i_h_j(gen, det2, N_int, mat(p1, p2))
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else
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exc(1, 2, s1) = p1
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exc(1, 2, s2) = p2
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call get_double_excitation_phase(gen, det2, exc, phase, N_int)
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mat(p1, p2) = mat_mwen(p1, p2) * phase
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mat(p1, p2) = integral8(p1, p2, h1, h2) * phase
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end if
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end do
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end do
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@ -1263,3 +1262,52 @@ subroutine get_double_excitation_phase(det1,det2,exc,phase,Nint)
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enddo
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phase = phase_dble(iand(nperm,1))
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end
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subroutine check_past(det, list, idx, N, cur, ok, Nint)
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implicit none
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use bitmasks
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integer(bit_kind), intent(in) :: det(Nint, 2), list(Nint, 2, N)
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integer, intent(in) :: Nint, idx(N), N, cur
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logical, intent(out) :: ok
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integer :: i,s,ni
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ok = .false.
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do i=1,N
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if(idx(i) >= cur) exit
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s = 0
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do ni=1,Nint
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s += popcnt(xor(det(ni,1), list(ni,1,i))) + popcnt(xor(det(ni,2), list(ni,2,i)))
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end do
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if(s <= 4) then
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ok = .true.
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return
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end if
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end do
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end subroutine
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subroutine check_past_s(det, list, N, ok, Nint)
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implicit none
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use bitmasks
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integer(bit_kind), intent(in) :: det(Nint, 2), list(Nint, 2, N)
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integer, intent(in) :: Nint, N
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logical, intent(out) :: ok
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integer :: i,s,ni
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ok = .false.
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do i=1,N
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s = 0
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do ni=1,Nint
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s += popcnt(xor(det(ni,1), list(ni,1,i))) + popcnt(xor(det(ni,2), list(ni,2,i)))
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end do
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if(s <= 4) then
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ok = .true.
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return
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end if
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end do
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end subroutine
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