mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
513 lines
15 KiB
Fortran
513 lines
15 KiB
Fortran
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subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
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use bitmasks
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use selection_types
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implicit none
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integer, intent(in) :: i_generator
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integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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double precision, intent(in) :: E0(N_states)
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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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double precision :: mat(N_states, mo_tot_num, mo_tot_num)
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integer :: h1,h2,s1,s2,i1,i2,ib,sp,k
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integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
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logical :: fullMatch, ok
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do k=1,N_int
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
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enddo
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integer :: N_holes(2), N_particles(2)
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integer :: hole_list(N_int*bit_kind_size,2)
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integer :: particle_list(N_int*bit_kind_size,2)
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call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
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call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
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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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if(s1 /= s2) sp = 3
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do i1=N_holes(s1),1,-1 ! Generate low excitations first
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ib = 1
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if(s1 == s2) ib = i1+1
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do i2=N_holes(s2),ib,-1 ! Generate low excitations first
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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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logical :: banned(mo_tot_num, mo_tot_num)
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logical :: bannedOrb(mo_tot_num, 2)
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banned = .false.
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bannedOrb = .false.
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call spot_isinwf(mask, psi_det_sorted, i_generator, N_det, banned, fullMatch)
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if(fullMatch) cycle
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call spot_occupied(mask, bannedOrb)
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mat = 0d0
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call splash_pq(mask, sp, psi_det_sorted, i_generator, N_det_selectors, bannedOrb, banned, mat)
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call fill_buffer_double(i_generator, sp, h1, h2, banned, bannedOrb, fock_diag_tmp, E0, mat, buf)
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end do
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end do
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end do
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end do
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end subroutine
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subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, mat, buf)
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use bitmasks
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use selection_types
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implicit none
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integer, intent(in) :: i_generator, sp, h1, h2
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double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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double precision, intent(in) :: E0(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(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, external :: diag_H_mat_elem_fock
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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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s2 = 2
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else
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s1 = sp
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s2 = sp
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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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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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if(sp /= 3) ib = p1+1
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do p2=ib,mo_tot_num
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if(bannedOrb(p2, s2)) cycle
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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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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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if(dabs(e_pert) > buf%mini) call add_to_selection_buffer(buf, det, e_pert)
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end do
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end do
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end subroutine
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subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat)
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use bitmasks
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implicit none
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integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
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integer, intent(in) :: sp, i_gen, N_sel
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logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
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double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) ! intent out
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integer :: i, j, h(0:2,2), p(0:4,2), nt
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integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
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do i=1,N_int
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negMask(i,1) = not(mask(i,1))
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negMask(i,2) = not(mask(i,2))
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end do
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do i=1, N_sel
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nt = 0
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do j=1,N_int
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mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
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nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt > 4) cycle
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do j=1,N_int
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perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
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perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
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end do
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call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int)
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call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int)
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call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int)
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call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int)
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if(i < i_gen) then
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if(nt == 4) call past_d2(banned, p, sp)
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if(nt == 3) call past_d1(bannedOrb, p)
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else
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if(i == i_gen) mat = 0d0
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if(nt == 4) then
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call get_d2(det(1,1,i), psi_phasemask(1,1,i), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, i))
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else if(nt == 3) then
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call get_d1(det(1,1,i), psi_phasemask(1,1,i), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, i))
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else
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call get_d0(det(1,1,i), psi_phasemask(1,1,i), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, i))
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end if
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end if
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end do
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end subroutine
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subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2), phasemask(N_int, 2)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: mat(mo_tot_num, mo_tot_num, N_states)
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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double precision, external :: get_phase_bi
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integer :: i, j, tip, ma, mi, puti, putj
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integer :: h1, h2, p1, p2
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double precision :: hij, phase
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tip = p(0,1) * p(0,2)
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ma = sp
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if(p(0,1) > p(0,2)) ma = 1
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if(p(0,1) < p(0,2)) ma = 2
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mi = mod(ma, 2) + 1
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if(sp == 3) then
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if(tip == 3) then
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putj = p(1, 2)
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do i = 1, 3
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puti = p(i, ma)
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p1 = p(mod(i, 3) + 1, ma)
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p2 = p(mod(i+1, 3) + 1, ma)
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hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
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if(ma == 1) then
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mat(:, puti, putj) += coefs * hij
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else
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mat(:, putj, puti) += coefs * hij
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end if
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end do
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else ! tip == 4
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do i = 1,2
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do j = 1,2
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puti = p(i, 1)
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putj = p(j, 2)
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p1 = p(mod(i, 2) + 1, 1)
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p2 = p(mod(j, 2) + 1, 2)
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hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
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mat(:, puti, putj) += coefs * hij
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end do
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end do
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end if
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else !! AA/BB
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if(tip == 0) then
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do i=1,3
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puti = p(i, ma)
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do j=i+1,4
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putj = p(j, ma)
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if(j == i+1) then
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p1 = p(mod(j, 4) + 1, ma)
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p2 = p(mod(j+1, 4) + 1, ma)
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else if(j == i+2) then
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p1 = p(mod(i, 4) + 1, ma)
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p2 = p(mod(j, 4) + 1, ma)
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else
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p1 = 2
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p2 = 3
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end if
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hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
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mat(:, puti, putj) += coefs * hij
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end do
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end do
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else if(tip == 3) then
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p2 = p(1, mi)
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do i=1,3
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p1 = p(i, ma)
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puti = p(mod(i, 3) + 1, ma)
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putj = p(mod(i+1, 3) + 1, ma)
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hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, ma, mi, h1, p1, h2, p2)
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mat(:, min(puti, putj), max(puti, putj)) += coefs * hij
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end do
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else ! tip == 4
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puti = p(1, sp)
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putj = p(2, sp)
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p1 = p(1, mi)
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p2 = p(2, mi)
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hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
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mat(:, puti, putj) += coefs * hij
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end if
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end if
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end subroutine
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subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, ho, pa, sp, coefs)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2), phasemask(N_int, 2)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
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integer(bit_kind) :: det(N_int, 2)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
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double precision :: hij, tmp_row(N_states, mo_tot_num)
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double precision, external :: get_phase_bi
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logical :: lbanned(mo_tot_num, 2), ok
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integer :: ms, i, i1, i2, j, hole, tmp, s(3), p(3)
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integer, intent(in) :: ho(0:2,2), pa(0:4,2), sp
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do i = 1, pa(0,1)
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s(i) = 1
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p(i) = pa(i, 1)
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end do
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j = i
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do i = 1, pa(0,2)
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s(j) = 2
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p(j) = pa(i, 2)
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j += 1
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end do
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if(ho(0,1) == 1) then
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hole = ho(1,1)
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else
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hole = ho(1,2)
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end if
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lbanned = bannedOrb
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do i=1, 3
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lbanned(p(i), s(i)) = .true.
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end do
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do i=1, 3
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if(lbanned(p(i), s(i))) cycle
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if(sp /= 3 .and. sp /= s(i)) cycle
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ms = sp
|
||
|
|
if(sp == 3) ms = mod(s(i), 2) + 1
|
||
|
|
i1 = mod(i,3)+1
|
||
|
|
i2 = mod(i+1,3)+1
|
||
|
|
|
||
|
|
if(s(i1) /= s(i2)) then
|
||
|
|
if(s(i1) /= ms) then
|
||
|
|
tmp = i1
|
||
|
|
i1 = i2
|
||
|
|
i2 = tmp
|
||
|
|
end if
|
||
|
|
tmp_row = 0d0
|
||
|
|
do j=1,mo_tot_num
|
||
|
|
if(lbanned(j, s(i))) cycle
|
||
|
|
tmp_row(:, j) += coefs * integral8(p(i1), p(i2), j, hole) * get_phase_bi(phasemask, 1, 2, j, p(i1), hole, p(i2))
|
||
|
|
end do
|
||
|
|
if(ms == 1) then
|
||
|
|
mat(:, :, p(i)) += tmp_row
|
||
|
|
else
|
||
|
|
mat(:, p(i), :) += tmp_row
|
||
|
|
end if
|
||
|
|
else
|
||
|
|
do j=1,mo_tot_num
|
||
|
|
if(lbanned(j, s(i))) cycle
|
||
|
|
tmp_row(:, j) += coefs * (integral8(p(i1), p(i2), j, hole) - integral8(p(i2), p(i1), j, hole)) * get_phase_bi(phasemask, 1, 2, j, p(i1), hole, p(i2))
|
||
|
|
end do
|
||
|
|
mat(:, :p(i), p(i)) += tmp_row(:, :p(i))
|
||
|
|
mat(:, p(i), p(i):) += tmp_row(:, p(i):)
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
!! MONO
|
||
|
|
do i=1, 2
|
||
|
|
do j=i+1,3
|
||
|
|
if(bannedOrb(p(i), s(i)) .or. bannedOrb(p(j), s(j))) cycle
|
||
|
|
if((s(i) /= s(j) .or. sp /= s(i)) .and. (s(i) == s(j) .or. sp /= 3)) cycle
|
||
|
|
call apply_particles(mask, s(i), p(i), s(j), p(j), det, ok, N_int)
|
||
|
|
call i_h_j(gen, det, N_int, hij)
|
||
|
|
|
||
|
|
if(s(i) == s(j)) then
|
||
|
|
mat(:, p(i), p(j)) += coefs * hij
|
||
|
|
else if(s(i) == 1) then
|
||
|
|
mat(:, p(i), p(j)) += coefs * hij
|
||
|
|
else
|
||
|
|
mat(:, p(j), p(i)) += coefs * hij
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end subroutine
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2), phasemask(N_int, 2)
|
||
|
|
logical, intent(in) :: bannedOrb(mo_tot_num), banned(mo_tot_num, mo_tot_num)
|
||
|
|
integer(bit_kind) :: det(N_int, 2)
|
||
|
|
double precision, intent(in) :: coefs(N_states)
|
||
|
|
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
|
||
|
|
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||
|
|
|
||
|
|
integer :: i, j, s, h1, h2, p1, p2
|
||
|
|
double precision :: hij
|
||
|
|
double precision, external :: get_phase_bi
|
||
|
|
logical :: ok
|
||
|
|
|
||
|
|
if(sp == 3) then ! AB
|
||
|
|
h1 = p(1,1)
|
||
|
|
h2 = p(1,2)
|
||
|
|
do p1=1, mo_tot_num
|
||
|
|
if(bannedOrb(i)) cycle
|
||
|
|
do p2=1, mo_tot_num
|
||
|
|
if(bannedOrb(j)) cycle
|
||
|
|
if(banned(i, j)) cycle ! rentable?
|
||
|
|
if(p1 == h1 .or. p2 == h2) then
|
||
|
|
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
|
||
|
|
call i_h_j(gen, det, N_int, hij)
|
||
|
|
mat(:, p1, p2) += coefs * hij
|
||
|
|
else
|
||
|
|
mat(:, p1, p2) += coefs * integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
else ! AA BB
|
||
|
|
s = 1
|
||
|
|
if(p(0,2) == 2) s =2
|
||
|
|
h1 = p(1,s)
|
||
|
|
h2 = p(2,s)
|
||
|
|
do p1=1, mo_tot_num
|
||
|
|
if(bannedOrb(i)) cycle
|
||
|
|
do p2=p1+1, mo_tot_num
|
||
|
|
if(bannedOrb(j)) cycle
|
||
|
|
if(banned(i, j)) cycle ! rentable?
|
||
|
|
if(p1 == h1 .or. p2 == h2 .or. p1 == h2 .or. p2 == h1) then
|
||
|
|
call apply_particles(mask, s,p1,s,p2, det, ok, N_int)
|
||
|
|
ASSERT(ok)
|
||
|
|
call i_h_j(gen, det, N_int, hij)
|
||
|
|
mat(:, p1, p2) += coefs * hij
|
||
|
|
else
|
||
|
|
mat(:, p1, p2) += coefs * (integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2))* get_phase_bi(phasemask, s, s, h1, p1, h2, p2)
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end if
|
||
|
|
end subroutine
|
||
|
|
|
||
|
|
|
||
|
|
subroutine past_d1(bannedOrb, p)
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
logical, intent(inout) :: bannedOrb(mo_tot_num, 2)
|
||
|
|
integer, intent(in) :: p(0:4, 2)
|
||
|
|
integer :: i,s
|
||
|
|
|
||
|
|
do s = 1, 2
|
||
|
|
do i = 1, p(0, s)
|
||
|
|
bannedOrb(p(i, s), s) = .true.
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end subroutine
|
||
|
|
|
||
|
|
|
||
|
|
subroutine past_d2(banned, p, sp)
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
logical, intent(inout) :: banned(mo_tot_num, mo_tot_num)
|
||
|
|
integer, intent(in) :: p(0:4, 2), sp
|
||
|
|
integer :: i,j
|
||
|
|
|
||
|
|
if(sp == 3) then
|
||
|
|
do i=1,p(0,1)
|
||
|
|
do j=1,p(0,2)
|
||
|
|
banned(p(i,1), p(j,2)) = .true.
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
else
|
||
|
|
do i=1,p(0, sp)
|
||
|
|
do j=1,i-1
|
||
|
|
banned(p(j,sp), p(i,sp)) = .true.
|
||
|
|
banned(p(i,sp), p(j,sp)) = .true.
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end if
|
||
|
|
end subroutine
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch)
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
|
||
|
|
integer, intent(in) :: i_gen, N
|
||
|
|
logical, intent(inout) :: banned(mo_tot_num, mo_tot_num)
|
||
|
|
logical, intent(out) :: fullMatch
|
||
|
|
|
||
|
|
|
||
|
|
integer :: i, j, na, nb, list(3)
|
||
|
|
integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
|
||
|
|
|
||
|
|
fullMatch = .false.
|
||
|
|
|
||
|
|
do i=1,N_int
|
||
|
|
negMask(i,1) = not(mask(i,1))
|
||
|
|
negMask(i,2) = not(mask(i,2))
|
||
|
|
end do
|
||
|
|
|
||
|
|
genl : do i=1, N
|
||
|
|
do j=1, N_int
|
||
|
|
if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl
|
||
|
|
if(iand(det(j,2,i), mask(j,2)) /= mask(j, 1)) cycle genl
|
||
|
|
end do
|
||
|
|
|
||
|
|
if(i < i_gen) then
|
||
|
|
fullMatch = .true.
|
||
|
|
return
|
||
|
|
end if
|
||
|
|
|
||
|
|
do j=1, N_int
|
||
|
|
myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
|
||
|
|
myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
|
||
|
|
end do
|
||
|
|
|
||
|
|
call bitstring_to_list(myMask(1,1), list(1), na, N_int)
|
||
|
|
call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int)
|
||
|
|
|
||
|
|
banned(list(1), list(2)) = .true.
|
||
|
|
end do genl
|
||
|
|
end subroutine
|
||
|
|
|