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https://github.com/LCPQ/quantum_package
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reversed past and futur
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@ -406,12 +406,14 @@ subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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!
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nok = .false.
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sporb = i_particle + (ispin - 1) * mo_tot_num
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! ! !
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! ! ! subroutine check_past(det, list, idx, N, cur, ok, Nint)
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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)
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if(nok) cycle
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!
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if(N_microlist(0) > 0) call i_H_psi(exc_det,microlist,psi_coef_microlist,N_int,N_microlist(0),psi_selectors_size*3,N_states,i_H_psi_value)
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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*3,N_states,i_H_psi_value2)
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i_H_psi_value(:) = i_H_psi_value(:) + i_H_psi_value2(:)
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double precision :: Hii, diag_H_mat_elem_fock
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int)
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@ -550,7 +552,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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microlist, idx_microlist, N_microlist, ptr_microlist, &
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tmicrolist, idx_tmicrolist, N_tmicrolist, ptr_tmicrolist, &
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isinwf, d0s, N_int)
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if(N_microlist(0) > 0 .and. idx_microlist(1) < i_generator) stop "wtf..."
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if(N_microlist(0) > 0 .and. idx_microlist(1) > i_generator) stop "wtf..."
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if(ptr_microlist(mo_tot_num * 2 + 1) == 1 .and. ptr_tmicrolist(mo_tot_num * 2 + 1) == 1) cycle
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call finish_isinwf(ion_det, psi_det_sorted(1,1,N_det_selectors+1), N_det - N_det_selectors, isinwf)
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@ -576,7 +578,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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do j1=1,N_particles(ispin1)
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i_particle1 = particle_list(j1, ispin1)
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p1 = i_particle1 + (ispin1 - 1) * mo_tot_num
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if(N_tmicrolist(p1) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p1)) < i_generator) cycle
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if(N_tmicrolist(p1) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p1+1)-1) > i_generator) cycle
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jb = 1
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if(ispin1 == ispin2) jb = j1+1
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do j2=jb,N_particles(ispin2)
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@ -586,7 +588,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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p2 = i_particle2 + (ispin2 - 1) * mo_tot_num
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if(N_tmicrolist(p2) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p2)) < i_generator) cycle
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if(N_tmicrolist(p2) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p2+1)-1) > i_generator) cycle
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if(isinwf(p1, p2)) cycle
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exc_det = ion_det
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@ -645,12 +647,13 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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! if(nok) cycle
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nok = .false.
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!call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int)
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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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call check_futur(exc_det, microlist(1,1,ptr_futur_microlist(sporb)), N_futur_microlist(sporb), nok, N_int)
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if(nok) cycle
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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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if(N_microlist(0)-N_futur_microlist(0) > 0) then
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call i_H_psi(exc_det,microlist(1,1,ptr_microlist(0)),psi_coef_microlist(ptr_microlist(0), 1),N_int,N_microlist(0)-N_futur_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value)
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! if(i_H_psi_value(1) /= d0s(p1, p2, 1) .and. d0s(p1, p2, 1) /= 0d0) then
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! print *, d0s(p1, p2, 1), i_H_psi_value(1)
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! print *, d0s(:3, :3, 1)
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@ -664,7 +667,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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if(N_futur_microlist(sporb) > 0) then
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if(N_microlist(sporb)-N_futur_microlist(sporb) > 0) then
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! ! if(dfloat(N_futur_microlist(lorb)) / dfloat(N_futur_microlist(sporb)) < 2d0) then
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! c1 = ptr_futur_microlist(p1)
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! c2 = ptr_futur_microlist(p2)
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@ -683,7 +686,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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! endif
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! end do
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! else
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call i_H_psi(exc_det,microlist(1,1,ptr_futur_microlist(sporb)),psi_coef_microlist(ptr_futur_microlist(sporb), 1),N_int,N_futur_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2)
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call i_H_psi(exc_det,microlist(1,1,ptr_microlist(sporb)),psi_coef_microlist(ptr_microlist(sporb), 1),N_int,N_microlist(sporb)-N_futur_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2)
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i_H_psi_value = i_H_psi_value + i_H_psi_value2
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! !$OMP ATOMIC
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! d2 += dabs(i_H_psi_value2(1))
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@ -703,19 +706,19 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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integer :: c1, c2
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double precision :: hij
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c1 = ptr_futur_tmicrolist(p1)
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c2 = ptr_futur_tmicrolist(p2)
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c1 = ptr_tmicrolist(p1)
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c2 = ptr_tmicrolist(p2)
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do while(.true.)
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if(c1 >= ptr_tmicrolist(p1+1) .or. c2 >= ptr_tmicrolist(p2+1)) then
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if(ptr_tmicrolist(p1+1) /= c1) then
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call i_H_psi(exc_det,tmicrolist(1,1,c1),psi_coef_tmicrolist(c1, 1),N_int, ptr_tmicrolist(p1+1)-c1 ,psi_selectors_size*3,N_states,i_H_psi_value2)
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if(c1 >= ptr_futur_tmicrolist(p1) .or. c2 >= ptr_futur_tmicrolist(p2)) then
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if(ptr_futur_tmicrolist(p1) /= c1) then
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call i_H_psi(exc_det,tmicrolist(1,1,c1),psi_coef_tmicrolist(c1, 1),N_int, ptr_futur_tmicrolist(p1)-c1 ,psi_selectors_size*3,N_states,i_H_psi_value2)
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i_H_psi_value = i_H_psi_value + i_H_psi_value2
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! ! !$OMP ATOMIC
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! d1 += dabs(i_H_psi_value2(1))
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end if
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if(ptr_tmicrolist(p2+1) /= c2) then
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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*3,N_states,i_H_psi_value2)
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if(ptr_futur_tmicrolist(p2) /= c2) then
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call i_H_psi(exc_det,tmicrolist(1,1,c2),psi_coef_tmicrolist(c2, 1),N_int, ptr_futur_tmicrolist(p2)-c2 ,psi_selectors_size*3,N_states,i_H_psi_value2)
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i_H_psi_value = i_H_psi_value + i_H_psi_value2
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! !$OMP ATOMIC
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! d1 += dabs(i_H_psi_value2(1))
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@ -802,7 +805,7 @@ subroutine create_futur_ptr(ptr_microlist, idx_microlist, ptr_futur_microlist, N
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do i=0,mo_tot_num*2
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ptr_futur_microlist(i) = ptr_microlist(i+1)
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do j=ptr_microlist(i), ptr_microlist(i+1) - 1
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if(idx_microlist(j) >= i_generator) then
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if(idx_microlist(j) > i_generator) then
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ptr_futur_microlist(i) = j
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N_futur_microlist(i) = ptr_microlist(i+1) - j
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exit
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@ -847,7 +850,7 @@ subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microl
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if(nt > 3) then !! TOO MANY DIFFERENCES
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continue
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else if(nt < 3) then
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if(i < i_cur) then !!!!!!!!!!!!!!!!!!!!! DESACTIVADO
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if(i > i_cur) then
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N_microlist(:) = 0 !!!! PAST LINKED TO EVERYBODY!
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ptr_microlist(:) = 1
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return
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@ -1009,7 +1012,7 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
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if(nt <= 2) then
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if(i < i_cur) then
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if(i > i_cur) then
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N_microlist = 0
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ptr_microlist = 1
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N_tmicrolist = 0
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@ -1107,8 +1110,8 @@ subroutine check_past(det, list, idx, N, cur, ok, Nint)
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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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do i=N,1,-1
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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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@ -1121,7 +1124,7 @@ subroutine check_past(det, list, idx, N, cur, ok, Nint)
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end subroutine
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subroutine check_past_s(det, list, N, ok, Nint)
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subroutine check_futur(det, list, N, ok, Nint)
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implicit none
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use bitmasks
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