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reversed past and futur

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This commit is contained in:
Yann Garniron 2016-07-21 14:29:38 +02:00
parent 418190168e
commit f0bb2fe8fb
1 changed files with 27 additions and 24 deletions
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51
plugins/Full_CI_ZMQ/selection.irp.f
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@ -406,12 +406,14 @@ subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
! !
nok = .false. nok = .false.
sporb = i_particle + (ispin - 1) * mo_tot_num sporb = i_particle + (ispin - 1) * mo_tot_num
! ! ! ! ! ! subroutine check_past(det, list, idx, N, cur, ok, Nint)
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(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(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*3,N_states,i_H_psi_value) 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)
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) 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)
i_H_psi_value(:) = i_H_psi_value(:) + i_H_psi_value2(:) i_H_psi_value(:) = i_H_psi_value(:) + i_H_psi_value2(:)
double precision :: Hii, diag_H_mat_elem_fock 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) Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int)
@ -550,7 +552,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
microlist, idx_microlist, N_microlist, ptr_microlist, & microlist, idx_microlist, N_microlist, ptr_microlist, &
tmicrolist, idx_tmicrolist, N_tmicrolist, ptr_tmicrolist, & tmicrolist, idx_tmicrolist, N_tmicrolist, ptr_tmicrolist, &
isinwf, d0s, N_int) isinwf, d0s, N_int)
if(N_microlist(0) > 0 .and. idx_microlist(1) < i_generator) stop "wtf..." if(N_microlist(0) > 0 .and. idx_microlist(1) > i_generator) stop "wtf..."
if(ptr_microlist(mo_tot_num * 2 + 1) == 1 .and. ptr_tmicrolist(mo_tot_num * 2 + 1) == 1) cycle if(ptr_microlist(mo_tot_num * 2 + 1) == 1 .and. ptr_tmicrolist(mo_tot_num * 2 + 1) == 1) cycle
call finish_isinwf(ion_det, psi_det_sorted(1,1,N_det_selectors+1), N_det - N_det_selectors, isinwf) call finish_isinwf(ion_det, psi_det_sorted(1,1,N_det_selectors+1), N_det - N_det_selectors, isinwf)
@ -576,7 +578,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
do j1=1,N_particles(ispin1) do j1=1,N_particles(ispin1)
i_particle1 = particle_list(j1, ispin1) i_particle1 = particle_list(j1, ispin1)
p1 = i_particle1 + (ispin1 - 1) * mo_tot_num p1 = i_particle1 + (ispin1 - 1) * mo_tot_num
if(N_tmicrolist(p1) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p1)) < i_generator) cycle if(N_tmicrolist(p1) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p1+1)-1) > i_generator) cycle
jb = 1 jb = 1
if(ispin1 == ispin2) jb = j1+1 if(ispin1 == ispin2) jb = j1+1
do j2=jb,N_particles(ispin2) do j2=jb,N_particles(ispin2)
@ -586,7 +588,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
p2 = i_particle2 + (ispin2 - 1) * mo_tot_num p2 = i_particle2 + (ispin2 - 1) * mo_tot_num
if(N_tmicrolist(p2) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p2)) < i_generator) cycle if(N_tmicrolist(p2) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p2+1)-1) > i_generator) cycle
if(isinwf(p1, p2)) cycle if(isinwf(p1, p2)) cycle
exc_det = ion_det exc_det = ion_det
@ -645,12 +647,13 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
! if(nok) cycle ! if(nok) cycle
nok = .false. 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)
call check_past_s(exc_det, microlist(1,1,ptr_microlist(sporb)), N_microlist(sporb) - N_futur_microlist(sporb), nok, N_int) call check_futur(exc_det, microlist(1,1,ptr_futur_microlist(sporb)), N_futur_microlist(sporb), nok, N_int)
if(nok) cycle if(nok) cycle
if(N_futur_microlist(0) > 0) then if(N_microlist(0)-N_futur_microlist(0) > 0) then
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) 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)
! if(i_H_psi_value(1) /= d0s(p1, p2, 1) .and. d0s(p1, p2, 1) /= 0d0) then ! if(i_H_psi_value(1) /= d0s(p1, p2, 1) .and. d0s(p1, p2, 1) /= 0d0) then
! print *, d0s(p1, p2, 1), i_H_psi_value(1) ! print *, d0s(p1, p2, 1), i_H_psi_value(1)
! print *, d0s(:3, :3, 1) ! print *, d0s(:3, :3, 1)
@ -664,7 +667,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
if(N_futur_microlist(sporb) > 0) then if(N_microlist(sporb)-N_futur_microlist(sporb) > 0) then
! ! if(dfloat(N_futur_microlist(lorb)) / dfloat(N_futur_microlist(sporb)) < 2d0) then ! ! if(dfloat(N_futur_microlist(lorb)) / dfloat(N_futur_microlist(sporb)) < 2d0) then
! c1 = ptr_futur_microlist(p1) ! c1 = ptr_futur_microlist(p1)
! c2 = ptr_futur_microlist(p2) ! c2 = ptr_futur_microlist(p2)
@ -683,7 +686,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
! endif ! endif
! end do ! end do
! else ! else
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) 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)
i_H_psi_value = i_H_psi_value + i_H_psi_value2 i_H_psi_value = i_H_psi_value + i_H_psi_value2
! !$OMP ATOMIC ! !$OMP ATOMIC
! d2 += dabs(i_H_psi_value2(1)) ! d2 += dabs(i_H_psi_value2(1))
@ -703,19 +706,19 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
integer :: c1, c2 integer :: c1, c2
double precision :: hij double precision :: hij
c1 = ptr_futur_tmicrolist(p1) c1 = ptr_tmicrolist(p1)
c2 = ptr_futur_tmicrolist(p2) c2 = ptr_tmicrolist(p2)
do while(.true.) do while(.true.)
if(c1 >= ptr_tmicrolist(p1+1) .or. c2 >= ptr_tmicrolist(p2+1)) then if(c1 >= ptr_futur_tmicrolist(p1) .or. c2 >= ptr_futur_tmicrolist(p2)) then
if(ptr_tmicrolist(p1+1) /= c1) then if(ptr_futur_tmicrolist(p1) /= c1) 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*3,N_states,i_H_psi_value2) 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)
i_H_psi_value = i_H_psi_value + i_H_psi_value2 i_H_psi_value = i_H_psi_value + i_H_psi_value2
! ! !$OMP ATOMIC ! ! !$OMP ATOMIC
! d1 += dabs(i_H_psi_value2(1)) ! d1 += dabs(i_H_psi_value2(1))
end if end if
if(ptr_tmicrolist(p2+1) /= c2) then if(ptr_futur_tmicrolist(p2) /= c2) then
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) 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)
i_H_psi_value = i_H_psi_value + i_H_psi_value2 i_H_psi_value = i_H_psi_value + i_H_psi_value2
! !$OMP ATOMIC ! !$OMP ATOMIC
! d1 += dabs(i_H_psi_value2(1)) ! d1 += dabs(i_H_psi_value2(1))
@ -802,7 +805,7 @@ subroutine create_futur_ptr(ptr_microlist, idx_microlist, ptr_futur_microlist, N
do i=0,mo_tot_num*2 do i=0,mo_tot_num*2
ptr_futur_microlist(i) = ptr_microlist(i+1) ptr_futur_microlist(i) = ptr_microlist(i+1)
do j=ptr_microlist(i), ptr_microlist(i+1) - 1 do j=ptr_microlist(i), ptr_microlist(i+1) - 1
if(idx_microlist(j) >= i_generator) then if(idx_microlist(j) > i_generator) then
ptr_futur_microlist(i) = j ptr_futur_microlist(i) = j
N_futur_microlist(i) = ptr_microlist(i+1) - j N_futur_microlist(i) = ptr_microlist(i+1) - j
exit exit
@ -847,7 +850,7 @@ subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microl
if(nt > 3) then !! TOO MANY DIFFERENCES if(nt > 3) then !! TOO MANY DIFFERENCES
continue continue
else if(nt < 3) then else if(nt < 3) then
if(i < i_cur) then !!!!!!!!!!!!!!!!!!!!! DESACTIVADO if(i > i_cur) then
N_microlist(:) = 0 !!!! PAST LINKED TO EVERYBODY! N_microlist(:) = 0 !!!! PAST LINKED TO EVERYBODY!
ptr_microlist(:) = 1 ptr_microlist(:) = 1
return return
@ -1009,7 +1012,7 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
if(nt <= 2) then if(nt <= 2) then
if(i < i_cur) then if(i > i_cur) then
N_microlist = 0 N_microlist = 0
ptr_microlist = 1 ptr_microlist = 1
N_tmicrolist = 0 N_tmicrolist = 0
@ -1107,8 +1110,8 @@ subroutine check_past(det, list, idx, N, cur, ok, Nint)
integer :: i,s,ni integer :: i,s,ni
ok = .false. ok = .false.
do i=1,N do i=N,1,-1
if(idx(i) >= cur) exit if(idx(i) <= cur) exit
s = 0 s = 0
do ni=1,Nint do ni=1,Nint
s += popcnt(xor(det(ni,1), list(ni,1,i))) + popcnt(xor(det(ni,2), list(ni,2,i))) s += popcnt(xor(det(ni,1), list(ni,1,i))) + popcnt(xor(det(ni,2), list(ni,2,i)))
@ -1121,7 +1124,7 @@ subroutine check_past(det, list, idx, N, cur, ok, Nint)
end subroutine end subroutine
subroutine check_past_s(det, list, N, ok, Nint) subroutine check_futur(det, list, N, ok, Nint)
implicit none implicit none
use bitmasks use bitmasks