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https://github.com/LCPQ/quantum_package
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fci_zmq with N_states > 1
This commit is contained in:
Yann Garniron
parent
521c37add9
commit
74ffa71dc6
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@ -31,7 +31,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
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!call assert(psi_det_generators(1,1,i_generator) == psi_det_sorted(1,1,i_generator), "sorted selex")
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do s1=1,2
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do s2=s1,2
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sp = s1
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@ -43,7 +42,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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h1 = hole_list(i1,s1)
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h2 = hole_list(i2,s2)
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call apply_holes(psi_det_generators(1,1,i_generator), s1,h1,s2,h2, mask, ok, N_int)
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!call assert(ok, irp_here)
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logical :: banned(mo_tot_num, mo_tot_num,2)
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logical :: bannedOrb(mo_tot_num, 2)
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@ -88,14 +86,13 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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double precision, intent(inout) :: pt2(N_states)
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type(selection_buffer), intent(inout) :: buf
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logical :: ok
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integer :: s1, s2, p1, p2, ib, j
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integer :: s1, s2, p1, p2, ib, j, istate
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integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
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double precision :: e_pert, delta_E, val, Hii
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double precision :: e_pert, delta_E, val, Hii, max_e_pert
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double precision, external :: diag_H_mat_elem_fock
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logical, external :: detEq
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if(N_states > 1) stop "fill_buffer_double N_states > 1"
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if(sp == 3) then
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s1 = 1
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@ -106,7 +103,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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end if
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call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
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!call assert(ok, "sosoqs")
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do p1=1,mo_tot_num
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if(bannedOrb(p1, s1)) cycle
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ib = 1
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@ -116,19 +113,24 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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if(banned(p1,p2)) cycle
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if(mat(1, p1, p2) == 0d0) cycle
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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!call assert(ok, "ododod")
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val = mat(1, p1, p2)
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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delta_E = E0(1) - Hii
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if (delta_E < 0.d0) then
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e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
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else
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e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
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endif
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pt2(1) += e_pert
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if(dabs(e_pert) > buf%mini) then
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max_e_pert = 0d0
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do istate=1,N_states
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delta_E = E0(istate) - Hii
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if (delta_E < 0.d0) then
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e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
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else
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e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
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endif
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pt2(istate) += e_pert
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if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert
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end do
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if(dabs(max_e_pert) > buf%mini) then
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! do j=1,buf%cur-1
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! if(detEq(buf%det(1,1,j), det, N_int)) then
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! print *, "tops"
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@ -136,7 +138,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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! stop
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! end if
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! end do
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call add_to_selection_buffer(buf, det, e_pert)
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call add_to_selection_buffer(buf, det, max_e_pert)
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end if
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end do
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end do
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@ -72,12 +72,11 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
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double precision, intent(inout) :: pt2(N_states)
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type(selection_buffer), intent(inout) :: buf
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logical :: ok
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integer :: s1, s2, p1, p2, ib
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integer :: s1, s2, p1, p2, ib, istate
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integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
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double precision :: e_pert, delta_E, val, Hii
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double precision :: e_pert, delta_E, val, Hii, max_e_pert
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double precision, external :: diag_H_mat_elem_fock
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if(N_states > 1) stop "fill_buffer_single N_states > 1"
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call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int)
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@ -88,15 +87,20 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
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val = vect(1, p1)
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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max_e_pert = 0d0
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delta_E = E0(1) - Hii
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if (delta_E < 0.d0) then
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e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
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else
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e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
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endif
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pt2(1) += e_pert
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if(dabs(e_pert) > buf%mini) call add_to_selection_buffer(buf, det, e_pert)
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do istate=1,N_states
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delta_E = E0(istate) - Hii
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if (delta_E < 0.d0) then
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e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
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else
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e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
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endif
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pt2(istate) += e_pert
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if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert
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end do
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if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert)
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end do
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end subroutine
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