1112 lines
34 KiB
Fortran
1112 lines
34 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, fragment_count ]
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implicit none
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BEGIN_DOC
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! Number of fragments for the deterministic part
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END_DOC
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fragment_count = (elec_alpha_num-n_core_orb)**2
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END_PROVIDER
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double precision function integral8(i,j,k,l)
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implicit none
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integer, intent(in) :: i,j,k,l
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double precision, external :: get_mo_bielec_integral
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integer :: ii
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ii = l-mo_integrals_cache_min
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ii = ior(ii, k-mo_integrals_cache_min)
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ii = ior(ii, j-mo_integrals_cache_min)
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ii = ior(ii, i-mo_integrals_cache_min)
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if (iand(ii, -64) /= 0) then
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integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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else
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ii = l-mo_integrals_cache_min
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ii = ior( ishft(ii,6), k-mo_integrals_cache_min)
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ii = ior( ishft(ii,6), j-mo_integrals_cache_min)
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ii = ior( ishft(ii,6), i-mo_integrals_cache_min)
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integral8 = mo_integrals_cache(ii)
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endif
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end function
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BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)]
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use bitmasks
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implicit none
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integer :: i
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do i=1, N_det
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call get_mask_phase(psi_det_sorted(1,1,i), psi_phasemask(1,1,i))
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end do
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END_PROVIDER
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subroutine assert(cond, msg)
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character(*), intent(in) :: msg
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logical, intent(in) :: cond
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if(.not. cond) then
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print *, "assert failed: "//msg
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stop
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end if
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end
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subroutine get_mask_phase(det, phasemask)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: det(N_int, 2)
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integer(1), intent(out) :: phasemask(2,N_int*bit_kind_size)
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integer :: s, ni, i
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logical :: change
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phasemask = 0_1
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do s=1,2
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change = .false.
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do ni=1,N_int
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do i=0,bit_kind_size-1
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if(BTEST(det(ni, s), i)) change = .not. change
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if(change) phasemask(s, (ni-1)*bit_kind_size + i + 1) = 1_1
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end do
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end do
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end do
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end
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subroutine select_connected(i_generator,E0,pt2,b,subset)
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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, subset
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type(selection_buffer), intent(inout) :: b
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double precision, intent(inout) :: pt2(N_states)
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integer :: k,l
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double precision, intent(in) :: E0(N_states)
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integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision :: fock_diag_tmp(2,mo_tot_num+1)
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call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
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do l=1,N_generators_bitmask
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do k=1,N_int
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hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator))
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hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator))
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particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
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particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
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enddo
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call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset)
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enddo
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end
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double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
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use bitmasks
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implicit none
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integer(1), intent(in) :: phasemask(2,*)
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integer, intent(in) :: s1, s2, h1, h2, p1, p2
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logical :: change
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integer(1) :: np1
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integer :: np
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double precision, save :: res(0:1) = (/1d0, -1d0/)
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np1 = phasemask(s1,h1) + phasemask(s1,p1) + phasemask(s2,h2) + phasemask(s2,p2)
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np = np1
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if(p1 < h1) np = np + 1
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if(p2 < h2) np = np + 1
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if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1
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get_phase_bi = res(iand(np,1))
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end
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subroutine get_m2(gen, phasemask, bannedOrb, vect, 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) :: gen(N_int, 2), mask(N_int, 2)
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integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
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logical, intent(in) :: bannedOrb(mo_tot_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: vect(N_states, mo_tot_num)
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integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
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integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti
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double precision :: hij
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double precision, external :: get_phase_bi, integral8
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integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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integer, parameter :: turn2(2) = (/2,1/)
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if(h(0,sp) == 2) then
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h1 = h(1, sp)
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h2 = h(2, sp)
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do i=1,3
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puti = p(i, sp)
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if(bannedOrb(puti)) cycle
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p1 = p(turn3_2(1,i), sp)
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p2 = p(turn3_2(2,i), sp)
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hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2)
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hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2)
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vect(:, puti) += hij * coefs
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end do
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else if(h(0,sp) == 1) then
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sfix = turn2(sp)
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hfix = h(1,sfix)
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pfix = p(1,sfix)
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hmob = h(1,sp)
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do j=1,2
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puti = p(j, sp)
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if(bannedOrb(puti)) cycle
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pmob = p(turn2(j), sp)
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hij = integral8(pfix, pmob, hfix, hmob)
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hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix)
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vect(:, puti) += hij * coefs
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end do
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else
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puti = p(1,sp)
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if(.not. bannedOrb(puti)) then
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sfix = turn2(sp)
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p1 = p(1,sfix)
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p2 = p(2,sfix)
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h1 = h(1,sfix)
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h2 = h(2,sfix)
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hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2))
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hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2)
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vect(:, puti) += hij * coefs
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end if
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end if
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end
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subroutine get_m1(gen, phasemask, bannedOrb, vect, 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) :: gen(N_int, 2), mask(N_int, 2)
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integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
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logical, intent(in) :: bannedOrb(mo_tot_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: vect(N_states, mo_tot_num)
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integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
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integer :: i, hole, p1, p2, sh
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logical :: ok, lbanned(mo_tot_num)
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integer(bit_kind) :: det(N_int, 2)
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double precision :: hij
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double precision, external :: get_phase_bi, integral8
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lbanned = bannedOrb
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sh = 1
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if(h(0,2) == 1) sh = 2
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hole = h(1, sh)
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lbanned(p(1,sp)) = .true.
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if(p(0,sp) == 2) lbanned(p(2,sp)) = .true.
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!print *, "SPm1", sp, sh
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p1 = p(1, sp)
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if(sp == sh) then
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p2 = p(2, sp)
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lbanned(p2) = .true.
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do i=1,hole-1
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if(lbanned(i)) cycle
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hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole))
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hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2)
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vect(:,i) += hij * coefs
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end do
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do i=hole+1,mo_tot_num
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if(lbanned(i)) cycle
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hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i))
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hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2)
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vect(:,i) += hij * coefs
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end do
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call apply_particle(mask, sp, p2, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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vect(:, p2) += hij * coefs
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else
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p2 = p(1, sh)
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do i=1,mo_tot_num
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if(lbanned(i)) cycle
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hij = integral8(p1, p2, i, hole)
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hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2)
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vect(:,i) += hij * coefs
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end do
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end if
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call apply_particle(mask, sp, p1, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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vect(:, p1) += hij * coefs
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end
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subroutine get_m0(gen, phasemask, bannedOrb, vect, 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) :: gen(N_int, 2), mask(N_int, 2)
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integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
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logical, intent(in) :: bannedOrb(mo_tot_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: vect(N_states, mo_tot_num)
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integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
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integer :: i
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logical :: ok, lbanned(mo_tot_num)
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integer(bit_kind) :: det(N_int, 2)
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double precision :: hij
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lbanned = bannedOrb
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lbanned(p(1,sp)) = .true.
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do i=1,mo_tot_num
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if(lbanned(i)) cycle
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call apply_particle(mask, sp, i, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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vect(:, i) += hij * coefs
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end do
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end
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subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
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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, subset
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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,s3,i1,i2,ib,sp,k,i,j,nt,ii
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integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2)
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logical :: fullMatch, ok
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integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2)
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integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:)
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integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
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logical :: monoAdo, monoBdo;
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integer :: maskInd
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PROVIDE fragment_count
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monoAdo = .true.
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monoBdo = .true.
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allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det))
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allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det))
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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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! ! ======
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! ! If the subset doesn't exist, return
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! logical :: will_compute
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! will_compute = subset == 0
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!
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! if (.not.will_compute) then
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! maskInd = N_holes(1)*N_holes(2) + N_holes(2)*((N_holes(2)-1)/2) + N_holes(1)*((N_holes(1)-1)/2)
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! will_compute = (maskInd >= subset)
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! if (.not.will_compute) then
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! return
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! endif
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! endif
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! ! ======
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integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
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allocate (preinteresting_det(N_int,2,N_det))
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preinteresting(0) = 0
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prefullinteresting(0) = 0
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do i=1,N_int
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negMask(i,1) = not(psi_det_generators(i,1,i_generator))
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negMask(i,2) = not(psi_det_generators(i,2,i_generator))
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end do
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do i=1,N_det
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mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
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mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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do j=2,N_int
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mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
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nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt <= 4) then
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if(i <= N_det_selectors) then
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preinteresting(0) += 1
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preinteresting(preinteresting(0)) = i
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do j=1,N_int
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preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted(j,1,i)
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preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted(j,2,i)
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enddo
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else if(nt <= 2) then
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prefullinteresting(0) += 1
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prefullinteresting(prefullinteresting(0)) = i
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end if
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end if
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end do
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maskInd = -1
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integer :: nb_count
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do s1=1,2
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do i1=N_holes(s1),1,-1 ! Generate low excitations first
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h1 = hole_list(i1,s1)
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call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
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negMask = not(pmask)
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interesting(0) = 0
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fullinteresting(0) = 0
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do ii=1,preinteresting(0)
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i = preinteresting(ii)
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mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii))
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mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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do j=2,N_int
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mobMask(j,1) = iand(negMask(j,1), preinteresting_det(j,1,ii))
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mobMask(j,2) = iand(negMask(j,2), preinteresting_det(j,2,ii))
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nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt <= 4) then
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interesting(0) += 1
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interesting(interesting(0)) = i
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minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii)
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minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii)
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do j=2,N_int
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minilist(j,1,interesting(0)) = preinteresting_det(j,1,ii)
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minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii)
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enddo
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if(nt <= 2) then
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fullinteresting(0) += 1
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fullinteresting(fullinteresting(0)) = i
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fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii)
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fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii)
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do j=2,N_int
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fullminilist(j,1,fullinteresting(0)) = preinteresting_det(j,1,ii)
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fullminilist(j,2,fullinteresting(0)) = preinteresting_det(j,2,ii)
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enddo
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end if
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end if
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end do
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do ii=1,prefullinteresting(0)
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i = prefullinteresting(ii)
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nt = 0
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mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
|
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mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
|
|
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
|
do j=2,N_int
|
|
mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
|
|
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
|
|
nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
|
end do
|
|
|
|
if(nt <= 2) then
|
|
fullinteresting(0) += 1
|
|
fullinteresting(fullinteresting(0)) = i
|
|
fullminilist(1,1,fullinteresting(0)) = psi_det_sorted(1,1,i)
|
|
fullminilist(1,2,fullinteresting(0)) = psi_det_sorted(1,2,i)
|
|
do j=2,N_int
|
|
fullminilist(j,1,fullinteresting(0)) = psi_det_sorted(j,1,i)
|
|
fullminilist(j,2,fullinteresting(0)) = psi_det_sorted(j,2,i)
|
|
enddo
|
|
end if
|
|
end do
|
|
|
|
|
|
|
|
do s2=s1,2
|
|
sp = s1
|
|
|
|
if(s1 /= s2) sp = 3
|
|
|
|
ib = 1
|
|
if(s1 == s2) ib = i1+1
|
|
monoAdo = .true.
|
|
do i2=N_holes(s2),ib,-1 ! Generate low excitations first
|
|
logical :: banned(mo_tot_num, mo_tot_num,2)
|
|
logical :: bannedOrb(mo_tot_num, 2)
|
|
|
|
h2 = hole_list(i2,s2)
|
|
call apply_hole(pmask, s2,h2, mask, ok, N_int)
|
|
banned = .false.
|
|
do j=1,mo_tot_num
|
|
bannedOrb(j, 1) = .true.
|
|
bannedOrb(j, 2) = .true.
|
|
enddo
|
|
do s3=1,2
|
|
do i=1,N_particles(s3)
|
|
bannedOrb(particle_list(i,s3), s3) = .false.
|
|
enddo
|
|
enddo
|
|
if(s1 /= s2) then
|
|
if(monoBdo) then
|
|
bannedOrb(h1,s1) = .false.
|
|
end if
|
|
if(monoAdo) then
|
|
bannedOrb(h2,s2) = .false.
|
|
monoAdo = .false.
|
|
end if
|
|
end if
|
|
|
|
maskInd += 1
|
|
if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
|
|
|
|
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
|
|
if(fullMatch) cycle
|
|
|
|
mat = 0d0
|
|
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
|
|
|
|
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
|
|
end if
|
|
enddo
|
|
if(s1 /= s2) monoBdo = .false.
|
|
enddo
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
|
|
|
|
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
|
|
use bitmasks
|
|
use selection_types
|
|
implicit none
|
|
|
|
integer, intent(in) :: i_generator, sp, h1, h2
|
|
double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num)
|
|
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
|
|
double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
|
|
double precision, intent(in) :: E0(N_states)
|
|
double precision, intent(inout) :: pt2(N_states)
|
|
type(selection_buffer), intent(inout) :: buf
|
|
logical :: ok
|
|
integer :: s1, s2, p1, p2, ib, j, istate
|
|
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
|
|
double precision :: e_pert, delta_E, val, Hii, max_e_pert,tmp
|
|
double precision, external :: diag_H_mat_elem_fock
|
|
|
|
logical, external :: detEq
|
|
|
|
|
|
if(sp == 3) then
|
|
s1 = 1
|
|
s2 = 2
|
|
else
|
|
s1 = sp
|
|
s2 = sp
|
|
end if
|
|
|
|
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
|
|
|
|
do p1=1,mo_tot_num
|
|
if(bannedOrb(p1, s1)) cycle
|
|
ib = 1
|
|
if(sp /= 3) ib = p1+1
|
|
do p2=ib,mo_tot_num
|
|
if(bannedOrb(p2, s2)) cycle
|
|
if(banned(p1,p2)) cycle
|
|
if(mat(1, p1, p2) == 0d0) cycle
|
|
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
|
|
|
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
|
|
max_e_pert = 0d0
|
|
|
|
do istate=1,N_states
|
|
delta_E = E0(istate) - Hii
|
|
val = mat(istate, p1, p2) + mat(istate, p1, p2)
|
|
tmp = dsqrt(delta_E * delta_E + val * val)
|
|
if (delta_E < 0.d0) then
|
|
tmp = -tmp
|
|
endif
|
|
e_pert = 0.5d0 * ( tmp - delta_E)
|
|
pt2(istate) = pt2(istate) + e_pert
|
|
max_e_pert = min(e_pert,max_e_pert)
|
|
! ci(istate) = e_pert / mat(istate, p1, p2)
|
|
end do
|
|
|
|
if(dabs(max_e_pert) > buf%mini) then
|
|
call add_to_selection_buffer(buf, det, max_e_pert)
|
|
end if
|
|
end do
|
|
end do
|
|
end
|
|
|
|
|
|
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: sp, i_gen, N_sel
|
|
integer, intent(in) :: interesting(0:N_sel)
|
|
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
|
|
logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2)
|
|
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
|
|
|
|
integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt
|
|
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
|
|
! logical :: bandon
|
|
!
|
|
! bandon = .false.
|
|
PROVIDE psi_phasemask psi_selectors_coef_transp
|
|
mat = 0d0
|
|
|
|
do i=1,N_int
|
|
negMask(i,1) = not(mask(i,1))
|
|
negMask(i,2) = not(mask(i,2))
|
|
end do
|
|
|
|
do i=1, N_sel ! interesting(0)
|
|
!i = interesting(ii)
|
|
if (interesting(i) < 0) then
|
|
stop 'prefetch interesting(i)'
|
|
endif
|
|
|
|
|
|
mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
|
|
mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
|
|
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
|
|
|
if(nt > 4) cycle
|
|
|
|
do j=2,N_int
|
|
mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
|
|
mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
|
|
nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
|
end do
|
|
|
|
if(nt > 4) cycle
|
|
|
|
if (interesting(i) == i_gen) then
|
|
if(sp == 3) then
|
|
do j=1,mo_tot_num
|
|
do k=1,mo_tot_num
|
|
banned(j,k,2) = banned(k,j,1)
|
|
enddo
|
|
enddo
|
|
else
|
|
do k=1,mo_tot_num
|
|
do l=k+1,mo_tot_num
|
|
banned(l,k,1) = banned(k,l,1)
|
|
end do
|
|
end do
|
|
end if
|
|
end if
|
|
|
|
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
|
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
|
|
|
|
perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
|
|
perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
|
|
do j=2,N_int
|
|
perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
|
|
perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
|
|
end do
|
|
|
|
call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
|
|
call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
|
|
|
|
if (interesting(i) >= i_gen) then
|
|
if(nt == 4) then
|
|
call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
|
else if(nt == 3) then
|
|
call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
|
else
|
|
call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
|
end if
|
|
else
|
|
if(nt == 4) call past_d2(banned, p, sp)
|
|
if(nt == 3) call past_d1(bannedOrb, p)
|
|
end if
|
|
end do
|
|
end
|
|
|
|
|
|
subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
|
integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
|
|
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,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
|
|
|
|
double precision, external :: get_phase_bi, integral8
|
|
|
|
integer :: i, j, tip, ma, mi, puti, putj
|
|
integer :: h1, h2, p1, p2, i1, i2
|
|
double precision :: hij, phase
|
|
|
|
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
|
|
integer, parameter :: turn2(2) = (/2, 1/)
|
|
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
|
|
|
integer :: bant
|
|
bant = 1
|
|
|
|
tip = p(0,1) * p(0,2)
|
|
|
|
ma = sp
|
|
if(p(0,1) > p(0,2)) ma = 1
|
|
if(p(0,1) < p(0,2)) ma = 2
|
|
mi = mod(ma, 2) + 1
|
|
|
|
if(sp == 3) then
|
|
if(ma == 2) bant = 2
|
|
|
|
if(tip == 3) then
|
|
puti = p(1, mi)
|
|
do i = 1, 3
|
|
putj = p(i, ma)
|
|
if(banned(putj,puti,bant)) cycle
|
|
i1 = turn3(1,i)
|
|
i2 = turn3(2,i)
|
|
p1 = p(i1, ma)
|
|
p2 = p(i2, ma)
|
|
h1 = h(1, ma)
|
|
h2 = h(2, ma)
|
|
|
|
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
|
if(ma == 1) then
|
|
mat(:, putj, puti) += coefs * hij
|
|
else
|
|
mat(:, puti, putj) += coefs * hij
|
|
end if
|
|
end do
|
|
else
|
|
h1 = h(1,1)
|
|
h2 = h(1,2)
|
|
do j = 1,2
|
|
putj = p(j, 2)
|
|
p2 = p(turn2(j), 2)
|
|
do i = 1,2
|
|
puti = p(i, 1)
|
|
|
|
if(banned(puti,putj,bant)) cycle
|
|
p1 = p(turn2(i), 1)
|
|
|
|
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
|
mat(:, puti, putj) += coefs * hij
|
|
end do
|
|
end do
|
|
end if
|
|
|
|
else
|
|
if(tip == 0) then
|
|
h1 = h(1, ma)
|
|
h2 = h(2, ma)
|
|
do i=1,3
|
|
puti = p(i, ma)
|
|
do j=i+1,4
|
|
putj = p(j, ma)
|
|
if(banned(puti,putj,1)) cycle
|
|
|
|
i1 = turn2d(1, i, j)
|
|
i2 = turn2d(2, i, j)
|
|
p1 = p(i1, ma)
|
|
p2 = p(i2, ma)
|
|
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
|
mat(:, puti, putj) += coefs * hij
|
|
end do
|
|
end do
|
|
else if(tip == 3) then
|
|
h1 = h(1, mi)
|
|
h2 = h(1, ma)
|
|
p1 = p(1, mi)
|
|
do i=1,3
|
|
puti = p(turn3(1,i), ma)
|
|
putj = p(turn3(2,i), ma)
|
|
if(banned(puti,putj,1)) cycle
|
|
p2 = p(i, ma)
|
|
|
|
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
|
|
mat(:, min(puti, putj), max(puti, putj)) += coefs * hij
|
|
end do
|
|
else ! tip == 4
|
|
puti = p(1, sp)
|
|
putj = p(2, sp)
|
|
if(.not. banned(puti,putj,1)) then
|
|
p1 = p(1, mi)
|
|
p2 = p(2, mi)
|
|
h1 = h(1, mi)
|
|
h2 = h(2, mi)
|
|
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
|
|
mat(:, puti, putj) += coefs * hij
|
|
end if
|
|
end if
|
|
end if
|
|
end
|
|
|
|
|
|
subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
|
integer(1),intent(in) :: phasemask(2,N_int*bit_kind_size)
|
|
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
|
|
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)
|
|
double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num)
|
|
double precision, external :: get_phase_bi, integral8
|
|
|
|
logical :: lbanned(mo_tot_num, 2), ok
|
|
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib
|
|
|
|
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
|
|
|
integer, parameter :: turn2(2) = (/2,1/)
|
|
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
|
|
|
integer :: bant
|
|
|
|
|
|
lbanned = bannedOrb
|
|
|
|
do i=1, p(0,1)
|
|
lbanned(p(i,1), 1) = .true.
|
|
end do
|
|
do i=1, p(0,2)
|
|
lbanned(p(i,2), 2) = .true.
|
|
end do
|
|
|
|
ma = 1
|
|
if(p(0,2) >= 2) ma = 2
|
|
mi = turn2(ma)
|
|
|
|
bant = 1
|
|
|
|
if(sp == 3) then
|
|
!move MA
|
|
if(ma == 2) bant = 2
|
|
puti = p(1,mi)
|
|
hfix = h(1,ma)
|
|
p1 = p(1,ma)
|
|
p2 = p(2,ma)
|
|
if(.not. bannedOrb(puti, mi)) then
|
|
tmp_row = 0d0
|
|
do putj=1, hfix-1
|
|
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
|
hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
|
tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
|
end do
|
|
do putj=hfix+1, mo_tot_num
|
|
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
|
hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
|
tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
|
end do
|
|
|
|
if(ma == 1) then
|
|
mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num)
|
|
else
|
|
mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num)
|
|
end if
|
|
end if
|
|
|
|
!MOVE MI
|
|
pfix = p(1,mi)
|
|
tmp_row = 0d0
|
|
tmp_row2 = 0d0
|
|
do puti=1,mo_tot_num
|
|
if(lbanned(puti,mi)) cycle
|
|
!p1 fixed
|
|
putj = p1
|
|
if(.not. banned(putj,puti,bant)) then
|
|
hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
|
|
tmp_row(:,puti) += hij * coefs
|
|
end if
|
|
|
|
putj = p2
|
|
if(.not. banned(putj,puti,bant)) then
|
|
hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
|
|
tmp_row2(:,puti) += hij * coefs
|
|
end if
|
|
end do
|
|
|
|
if(mi == 1) then
|
|
mat(:,:,p1) += tmp_row(:,:)
|
|
mat(:,:,p2) += tmp_row2(:,:)
|
|
else
|
|
mat(:,p1,:) += tmp_row(:,:)
|
|
mat(:,p2,:) += tmp_row2(:,:)
|
|
end if
|
|
else
|
|
if(p(0,ma) == 3) then
|
|
do i=1,3
|
|
hfix = h(1,ma)
|
|
puti = p(i, ma)
|
|
p1 = p(turn3(1,i), ma)
|
|
p2 = p(turn3(2,i), ma)
|
|
tmp_row = 0d0
|
|
do putj=1,hfix-1
|
|
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
|
hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
|
tmp_row(:,putj) += hij * coefs
|
|
end do
|
|
do putj=hfix+1,mo_tot_num
|
|
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
|
hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
|
tmp_row(:,putj) += hij * coefs
|
|
end do
|
|
|
|
mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
|
|
mat(:, puti, puti:) += tmp_row(:,puti:)
|
|
end do
|
|
else
|
|
hfix = h(1,mi)
|
|
pfix = p(1,mi)
|
|
p1 = p(1,ma)
|
|
p2 = p(2,ma)
|
|
tmp_row = 0d0
|
|
tmp_row2 = 0d0
|
|
do puti=1,mo_tot_num
|
|
if(lbanned(puti,ma)) cycle
|
|
putj = p2
|
|
if(.not. banned(puti,putj,1)) then
|
|
hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
|
|
tmp_row(:,puti) += hij * coefs
|
|
end if
|
|
|
|
putj = p1
|
|
if(.not. banned(puti,putj,1)) then
|
|
hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
|
|
tmp_row2(:,puti) += hij * coefs
|
|
end if
|
|
end do
|
|
mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
|
|
mat(:,p2,p2:) += tmp_row(:,p2:)
|
|
mat(:,:p1-1,p1) += tmp_row2(:,:p1-1)
|
|
mat(:,p1,p1:) += tmp_row2(:,p1:)
|
|
end if
|
|
end if
|
|
|
|
!! MONO
|
|
if(sp == 3) then
|
|
s1 = 1
|
|
s2 = 2
|
|
else
|
|
s1 = sp
|
|
s2 = sp
|
|
end if
|
|
|
|
do i1=1,p(0,s1)
|
|
ib = 1
|
|
if(s1 == s2) ib = i1+1
|
|
do i2=ib,p(0,s2)
|
|
p1 = p(i1,s1)
|
|
p2 = p(i2,s2)
|
|
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
|
|
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
|
call i_h_j(gen, det, N_int, hij)
|
|
mat(:, p1, p2) += coefs * hij
|
|
end do
|
|
end do
|
|
end
|
|
|
|
|
|
|
|
|
|
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)
|
|
integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size)
|
|
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
|
|
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, puti, putj
|
|
double precision :: hij, phase
|
|
double precision, external :: get_phase_bi, integral8
|
|
logical :: ok
|
|
|
|
integer :: bant
|
|
bant = 1
|
|
|
|
|
|
if(sp == 3) then ! AB
|
|
h1 = p(1,1)
|
|
h2 = p(1,2)
|
|
do p1=1, mo_tot_num
|
|
if(bannedOrb(p1, 1)) cycle
|
|
do p2=1, mo_tot_num
|
|
if(bannedOrb(p2,2)) cycle
|
|
if(banned(p1, p2, bant)) 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)
|
|
else
|
|
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
|
hij = integral8(p1, p2, h1, h2) * phase
|
|
end if
|
|
mat(:, p1, p2) += coefs(:) * hij
|
|
end do
|
|
end do
|
|
else ! AA BB
|
|
p1 = p(1,sp)
|
|
p2 = p(2,sp)
|
|
do puti=1, mo_tot_num
|
|
if(bannedOrb(puti, sp)) cycle
|
|
do putj=puti+1, mo_tot_num
|
|
if(bannedOrb(putj, sp)) cycle
|
|
if(banned(puti, putj, bant)) cycle ! rentable?
|
|
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
|
|
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
|
|
call i_h_j(gen, det, N_int, hij)
|
|
else
|
|
hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2)
|
|
end if
|
|
mat(:, puti, putj) += coefs(:) * hij
|
|
end do
|
|
end do
|
|
end if
|
|
end
|
|
|
|
|
|
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 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 spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: i_gen, N
|
|
integer, intent(in) :: interesting(0:N)
|
|
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, 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, 2)) cycle genl
|
|
end do
|
|
|
|
if(interesting(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_in_selection(myMask(1,1), list(1), na, N_int)
|
|
call bitstring_to_list_in_selection(myMask(1,2), list(na+1), nb, N_int)
|
|
banned(list(1), list(2)) = .true.
|
|
end do genl
|
|
end
|
|
|
|
|
|
subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Gives the inidices(+1) of the bits set to 1 in the bit string
|
|
END_DOC
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: string(Nint)
|
|
integer, intent(out) :: list(Nint*bit_kind_size)
|
|
integer, intent(out) :: n_elements
|
|
|
|
integer :: i, ishift
|
|
integer(bit_kind) :: l
|
|
|
|
n_elements = 0
|
|
ishift = 2
|
|
do i=1,Nint
|
|
l = string(i)
|
|
do while (l /= 0_bit_kind)
|
|
n_elements = n_elements+1
|
|
list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l)
|
|
l = iand(l,l-1_bit_kind)
|
|
enddo
|
|
ishift = ishift + bit_kind_size
|
|
enddo
|
|
|
|
end
|