357 lines
11 KiB
Fortran
357 lines
11 KiB
Fortran
use bitmasks
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subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,buf)
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use bitmasks
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use selection_types
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implicit none
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BEGIN_DOC
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! Select determinants connected to i_det by H
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END_DOC
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integer, intent(in) :: i_gen
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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_num)
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double precision, intent(in) :: E0(N_states)
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type(pt2_type), intent(inout) :: pt2_data
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type(selection_buffer), intent(inout) :: buf
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logical, allocatable :: banned(:,:), bannedOrb(:)
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double precision, allocatable :: mat(:,:,:)
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integer :: i, j, k
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integer :: h1,h2,s1,s2,i1,i2,ib,sp
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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_gen), hole_mask(k,1))
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hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2))
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enddo
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allocate(banned(mo_num,mo_num), bannedOrb(mo_num), mat(N_states, mo_num, 1))
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banned = .False.
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! Create lists of holes and particles
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! -----------------------------------
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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 sp=1,2
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do i=1, N_holes(sp)
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h1 = hole_list(i,sp)
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call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int)
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bannedOrb = .true.
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do j=1,N_particles(sp)
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bannedOrb(particle_list(j, sp)) = .false.
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end do
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call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
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if(fullMatch) cycle
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mat = 0d0
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call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, mat(1,1,1))
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call fill_buffer_single(i_gen, sp, h1, 0, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
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end do
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enddo
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end subroutine
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subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch)
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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)
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integer, intent(in) :: i_gen, N, sp
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logical, intent(inout) :: banned(mo_num)
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logical, intent(out) :: fullMatch
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integer :: i, j, na, nb, list(3), nt
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integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
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fullMatch = .false.
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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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genl : do i=1, N
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nt = 0
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do j=1, N_int
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myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
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myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
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nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2))
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end do
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if(nt > 3) cycle
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if(nt <= 2 .and. i < i_gen) then
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fullMatch = .true.
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return
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end if
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call bitstring_to_list(myMask(1,sp), list(1), na, N_int)
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if(nt == 3 .and. i < i_gen) then
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do j=1,na
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banned(list(j)) = .true.
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end do
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else if(nt == 1 .and. na == 1) then
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banned(list(1)) = .true.
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end if
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end do genl
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end subroutine
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subroutine splash_p(mask, sp, det, coefs, N_sel, bannedOrb, vect)
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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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double precision, intent(in) :: coefs(N_states, N_sel)
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integer, intent(in) :: sp, N_sel
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logical, intent(inout) :: bannedOrb(mo_num)
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double precision, intent(inout) :: vect(N_states, mo_num)
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integer :: i, j, h(0:2,2), p(0:3,2), nt
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integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
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integer(bit_kind) :: phasemask(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 > 3) 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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call get_mask_phase(psi_det_sorted(1,1,i), phasemask, N_int)
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if(nt == 3) then
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call get_m2(det(1,1,i), phasemask, bannedOrb, vect, mask, h, p, sp, coefs(1, i))
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else if(nt == 2) then
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call get_m1(det(1,1,i), phasemask, bannedOrb, vect, mask, h, p, sp, coefs(1, i))
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else
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call get_m0(det(1,1,i), phasemask, bannedOrb, vect, mask, h, p, sp, coefs(1, i))
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end if
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end do
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end subroutine
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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(bit_kind), intent(in) :: phasemask(N_int, 2)
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logical, intent(in) :: bannedOrb(mo_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: vect(N_states, mo_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, mo_two_e_integral
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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 = mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(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 = mo_two_e_integral(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 = (mo_two_e_integral(p1,p2,h1,h2) - mo_two_e_integral(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 subroutine
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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(bit_kind), intent(in) :: phasemask(N_int, 2)
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logical, intent(in) :: bannedOrb(mo_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: vect(N_states, mo_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_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,mo_two_e_integral
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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 = (mo_two_e_integral(p1, p2, i, hole) - mo_two_e_integral(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_num
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if(lbanned(i)) cycle
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hij = (mo_two_e_integral(p1, p2, hole, i) - mo_two_e_integral(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_num
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if(lbanned(i)) cycle
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hij = mo_two_e_integral(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 subroutine
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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(bit_kind), intent(in) :: phasemask(N_int, 2)
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logical, intent(in) :: bannedOrb(mo_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: vect(N_states, mo_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_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_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 subroutine
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!
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!subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
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! use bitmasks
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! use selection_types
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! implicit none
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!
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! integer, intent(in) :: i_generator, sp, h1
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! double precision, intent(in) :: vect(N_states, mo_num)
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! logical, intent(in) :: bannedOrb(mo_num)
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! double precision, intent(in) :: fock_diag_tmp(mo_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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! logical :: ok
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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, max_e_pert, tmp
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! double precision, external :: diag_H_mat_elem_fock
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!
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!
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! call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int)
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!
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! do p1=1,mo_num
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! if(bannedOrb(p1)) cycle
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! if(vect(1, p1) == 0d0) cycle
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! call apply_particle(mask, sp, p1, det, ok, N_int)
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!
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!
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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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!
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! do istate=1,N_states
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! val = vect(istate, p1) + vect(istate, p1)
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! delta_E = E0(istate) - Hii
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! tmp = dsqrt(delta_E * delta_E + val * val)
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! if (delta_E < 0.d0) then
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! tmp = -tmp
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! endif
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! e_pert = 0.5d0 * ( tmp - delta_E)
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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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!
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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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!
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