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added general Slater rules
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330
src/tc_bi_ortho/h_mat_triple.irp.f
Normal file
330
src/tc_bi_ortho/h_mat_triple.irp.f
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@ -0,0 +1,330 @@
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subroutine get_excitation_general(key_i,key_j, Nint,degree_array,holes_array, particles_array,phase)
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use bitmasks
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BEGIN_DOC
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! returns the array, for each spin, of holes/particles between key_i and key_j
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!
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! with the following convention: a^+_{particle} a_{hole}|key_i> = |key_j>
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END_DOC
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include 'utils/constants.include.F'
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
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integer, intent(out) :: holes_array(100,2),particles_array(100,2),degree_array(2)
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double precision, intent(out) :: phase
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integer :: ispin,k,i,pos
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integer(bit_kind) :: key_hole, key_particle
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integer(bit_kind) :: xorvec(N_int_max,2)
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holes_array = -1
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particles_array = -1
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degree_array = 0
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do i = 1, N_int
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xorvec(i,1) = xor( key_i(i,1), key_j(i,1))
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xorvec(i,2) = xor( key_i(i,2), key_j(i,2))
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degree_array(1) += popcnt(xorvec(i,1))
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degree_array(2) += popcnt(xorvec(i,2))
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enddo
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degree_array(1) = shiftr(degree_array(1),1)
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degree_array(2) = shiftr(degree_array(2),1)
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do ispin = 1, 2
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k = 1
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!!! GETTING THE HOLES
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do i = 1, N_int
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key_hole = iand(xorvec(i,ispin),key_i(i,ispin))
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do while(key_hole .ne.0_bit_kind)
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pos = trailz(key_hole)
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holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
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key_hole = ibclr(key_hole,pos)
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k += 1
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if(k .gt.100)then
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print*,'WARNING in get_excitation_general'
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print*,'More than a 100-th excitation for spin ',ispin
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print*,'stoping ...'
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stop
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endif
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enddo
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enddo
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enddo
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do ispin = 1, 2
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k = 1
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!!! GETTING THE PARTICLES
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do i = 1, N_int
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key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
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do while(key_particle .ne.0_bit_kind)
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pos = trailz(key_particle)
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particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
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key_particle = ibclr(key_particle,pos)
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k += 1
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if(k .gt.100)then
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print*,'WARNING in get_excitation_general '
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print*,'More than a 100-th excitation for spin ',ispin
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print*,'stoping ...'
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stop
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endif
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enddo
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enddo
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enddo
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integer :: h,p, i_ok
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integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
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integer :: exc(0:2,2,2)
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double precision :: phase_tmp
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allocate(det_i(Nint,2),det_ip(N_int,2))
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det_i = key_i
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phase = 1.d0
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do ispin = 1, 2
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do i = 1, degree_array(ispin)
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h = holes_array(i,ispin)
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p = particles_array(i,ispin)
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det_ip = det_i
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call do_single_excitation(det_ip,h,p,ispin,i_ok)
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if(i_ok == -1)then
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print*,'excitation was not possible '
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stop
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endif
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call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
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phase *= phase_tmp
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det_i = det_ip
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enddo
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enddo
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end
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subroutine get_holes_general(key_i, key_j,Nint, holes_array)
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use bitmasks
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BEGIN_DOC
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! returns the array, per spin, of holes between key_i and key_j
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!
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! with the following convention: a_{hole}|key_i> --> |key_j>
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END_DOC
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
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integer, intent(out) :: holes_array(100,2)
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integer(bit_kind) :: key_hole
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integer :: ispin,k,i,pos
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holes_array = -1
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do ispin = 1, 2
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k = 1
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do i = 1, N_int
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key_hole = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_i(i,ispin))
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do while(key_hole .ne.0_bit_kind)
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pos = trailz(key_hole)
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holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
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key_hole = ibclr(key_hole,pos)
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k += 1
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if(k .gt.100)then
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print*,'WARNING in get_holes_general'
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print*,'More than a 100-th excitation for spin ',ispin
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print*,'stoping ...'
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stop
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endif
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enddo
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enddo
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enddo
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end
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subroutine get_particles_general(key_i, key_j,Nint,particles_array)
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use bitmasks
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BEGIN_DOC
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! returns the array, per spin, of particles between key_i and key_j
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!
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! with the following convention: a^dagger_{particle}|key_i> --> |key_j>
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END_DOC
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
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integer, intent(out) :: particles_array(100,2)
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integer(bit_kind) :: key_particle
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integer :: ispin,k,i,pos
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particles_array = -1
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do ispin = 1, 2
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k = 1
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do i = 1, N_int
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key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
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do while(key_particle .ne.0_bit_kind)
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pos = trailz(key_particle)
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particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
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key_particle = ibclr(key_particle,pos)
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k += 1
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if(k .gt.100)then
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print*,'WARNING in get_holes_general'
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print*,'More than a 100-th excitation for spin ',ispin
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print*,'Those are the two determinants'
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call debug_det(key_i, N_int)
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call debug_det(key_j, N_int)
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print*,'stoping ...'
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stop
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endif
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enddo
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enddo
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enddo
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end
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subroutine get_phase_general(key_i,Nint,degree, holes_array, particles_array,phase)
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implicit none
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integer, intent(in) :: degree(2), Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2)
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integer, intent(in) :: holes_array(100,2),particles_array(100,2)
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double precision, intent(out) :: phase
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integer :: i,ispin,h,p, i_ok
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integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
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integer :: exc(0:2,2,2)
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double precision :: phase_tmp
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allocate(det_i(Nint,2),det_ip(N_int,2))
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det_i = key_i
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phase = 1.d0
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do ispin = 1, 2
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do i = 1, degree(ispin)
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h = holes_array(i,ispin)
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p = particles_array(i,ispin)
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det_ip = det_i
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call do_single_excitation(det_ip,h,p,ispin,i_ok)
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if(i_ok == -1)then
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print*,'excitation was not possible '
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stop
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endif
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call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
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phase *= phase_tmp
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det_i = det_ip
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enddo
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enddo
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end
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subroutine H_tc_s2_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze)
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BEGIN_DOC
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! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
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!
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! Assumes that the determinants are in psi_det
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!
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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use bitmasks
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implicit none
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integer, intent(in) :: N_st,sze
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double precision, intent(in) :: u_0(sze,N_st)
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double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
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call H_tc_s2_u_0_opt(v_0, s_0, u_0, N_st, sze)
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integer :: i,j,degree,ist
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double precision :: hmono, htwoe, hthree, htot
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do i = 1, N_det
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do j = 1, N_det
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call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
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if(degree .ne. 3)cycle
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call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), psi_det(1,1,j), hmono, htwoe, hthree, htot)
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do ist = 1, N_st
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v_0(i,ist) += htot * u_0(j,ist)
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enddo
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enddo
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enddo
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end
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! ---
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subroutine H_tc_s2_dagger_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze)
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BEGIN_DOC
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! Computes $v_0 = (H^TC)^dagger | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
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!
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! Assumes that the determinants are in psi_det
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!
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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use bitmasks
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implicit none
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integer, intent(in) :: N_st,sze
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double precision, intent(in) :: u_0(sze,N_st)
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double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
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call H_tc_s2_dagger_u_0_opt(v_0, s_0, u_0, N_st, sze)
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integer :: i,j,degree,ist
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double precision :: hmono, htwoe, hthree, htot
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do i = 1, N_det
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do j = 1, N_det
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call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
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if(degree .ne. 3)cycle
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call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,j), psi_det(1,1,i), hmono, htwoe, hthree, htot)
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do ist = 1, N_st
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v_0(i,ist) += htot * u_0(j,ist)
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enddo
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enddo
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enddo
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end
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! ---
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subroutine triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
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use bitmasks
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BEGIN_DOC
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! <key_j | H_tilde | key_i> for triple excitation
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!!
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!! WARNING !!
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!
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! Genuine triple excitations of the same spin are not yet implemented
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END_DOC
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implicit none
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integer(bit_kind), intent(in) :: key_j(N_int,2),key_i(N_int,2)
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integer, intent(in) :: Nint
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double precision, intent(out) :: hmono, htwoe, hthree, htot
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integer :: occ(N_int*bit_kind_size,2)
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integer :: Ne(2),i,j,ii,jj,ispin,jspin,k,kk
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integer :: degree,exc_double(0:2,2,2),exc_single(0:2,2,2)
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integer :: degree_alpha,degree_beta
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integer :: h1, p1, h2, p2, s1, s2, h3, p3, s3, h4, p4, s4
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double precision :: phase_double, phase_single
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integer(bit_kind) :: key_j_alpha(N_int,2),key_i_alpha(N_int,2)
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integer(bit_kind) :: key_j_beta(N_int,2),key_i_beta(N_int,2)
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integer :: other_spin(2)
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hmono = 0.d0
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htwoe = 0.d0
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hthree = 0.d0
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htot = 0.d0
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call bitstring_to_list_ab(key_i,occ,Ne,N_int)
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call get_excitation_degree(key_i,key_j,degree,N_int)
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if(degree.ne.3)then
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return
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endif
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other_spin(1) = 2
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other_spin(2) = 1
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do i = 1, N_int
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key_j_alpha(i,1) = key_j(i,1)
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key_j_alpha(i,2) = 0_bit_kind
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key_i_alpha(i,1) = key_i(i,1)
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key_i_alpha(i,2) = 0_bit_kind
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key_j_beta(i,2) = key_j(i,2)
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key_j_beta(i,1) = 0_bit_kind
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key_i_beta(i,2) = key_i(i,2)
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key_i_beta(i,1) = 0_bit_kind
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enddo
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! check whether it is a triple excitation of the same spin
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call get_excitation_degree(key_i_alpha,key_j_alpha,degree_alpha,N_int)
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call get_excitation_degree(key_i_beta,key_j_beta,degree_beta,N_int)
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if(degree_alpha==3.or.degree_beta==3)then
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return
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else
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if(degree_alpha == 2.and.degree_beta == 1)then ! double alpha + single beta
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call get_double_excitation(key_i_alpha,key_j_alpha,exc_double,phase_double,N_int)
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call decode_exc(exc_double,2,h1,p1,h2,p2,s1,s2)
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call get_single_excitation(key_i_beta,key_j_beta,exc_single,phase_single,N_int)
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call decode_exc(exc_single,1,h3,p3,h4,p4,s3,s4)
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else if(degree_beta == 2 .and. degree_alpha == 1)then ! double beta + single alpha
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call get_double_excitation(key_i_beta,key_j_beta,exc_double,phase_double,N_int)
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call decode_exc(exc_double,2,h1,p1,h2,p2,s1,s2)
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call get_single_excitation(key_i_alpha,key_j_alpha,exc_single,phase_single,N_int)
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call decode_exc(exc_single,1,h3,p3,h4,p4,s3,s4)
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else
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print*,'PB !!'
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print*,'degree_beta, degree_alpha',degree_beta, degree_alpha
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print*,'degree',degree
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stop
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endif
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hthree = three_body_ints_bi_ort(p3,p2,p1,h3,h2,h1) - three_body_ints_bi_ort(p3,p2,p1,h3,h1,h2)
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hthree *= phase_single * phase_double
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endif
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htot = hthree
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end
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@ -85,14 +85,29 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
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hthree = 0.D0
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call get_excitation_degree(key_i, key_j, degree, Nint)
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if(degree.gt.2) return
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if(degree == 0) then
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call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
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else if (degree == 1) then
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call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
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else if(degree == 2) then
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call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
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if(.not.pure_three_body_h_tc)then
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if(degree.gt.2) return
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if(degree == 0) then
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call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
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else if (degree == 1) then
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call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
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else if(degree == 2) then
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call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
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endif
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else
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if(degree==3)then
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print*,'degree == 3'
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endif
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if(degree.gt.3) return
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if(degree == 0) then
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call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
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else if (degree == 1) then
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call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i , hmono, htwoe, hthree, htot)
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else if(degree == 2) then
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call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
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else
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call triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
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endif
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endif
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if(degree==0) then
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@ -225,6 +225,8 @@ end
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external H_tc_dagger_u_0_opt
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external H_tc_s2_dagger_u_0_opt
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external H_tc_s2_u_0_opt
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external H_tc_s2_dagger_u_0_with_pure_three
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external H_tc_s2_u_0_with_pure_three
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allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag))
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@ -250,7 +252,11 @@ end
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converged = .False.
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i_it = 0
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do while (.not.converged)
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
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if(.not.pure_three_body_h_tc)then
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
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else
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_with_pure_three)
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endif
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i_it += 1
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if(i_it .gt. 5) exit
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enddo
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@ -275,7 +281,11 @@ end
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converged = .False.
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i_it = 0
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do while (.not. converged)
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_opt)
|
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if(.not.pure_three_body_h_tc)then
|
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_opt)
|
||||
else
|
||||
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_with_pure_three)
|
||||
endif
|
||||
i_it += 1
|
||||
if(i_it .gt. 5) exit
|
||||
enddo
|
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|
|
|
|||
|
|
@ -35,19 +35,15 @@ subroutine test
|
|||
do h2 = 1, mo_num
|
||||
do p2 = 1, mo_num
|
||||
integral = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
|
||||
rdm = tc_two_rdm(p1,h1,p2,h2)
|
||||
rdm = tc_two_rdm(p2,p1,h2,h1)
|
||||
accu += integral * rdm
|
||||
rdm_new = 0.d0
|
||||
do s2 = 1, 2
|
||||
do s1 = 1, 2
|
||||
rdm_new += tc_two_rdm_chemist_s1s2(p1,h1,p2,h2,s1,s2)
|
||||
rdm_new += tc_two_rdm_s1s2(p2,p1,h2,h1,s1,s2)
|
||||
enddo
|
||||
enddo
|
||||
accu_new += integral * rdm_new
|
||||
! if(dabs(rdm).gt.1.d-10)then
|
||||
! print*,h1,p1,h2,p2
|
||||
! print*,rdm,integral,rdm*integral
|
||||
! endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -32,7 +32,7 @@
|
|||
enddo
|
||||
if(degree == 2)then
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
|
||||
! call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
else if(degree==1)then
|
||||
! occupation of the determinant psi_det(j)
|
||||
call bitstring_to_list_ab(psi_det(1,1,j), occ, n_occ_ab, N_int)
|
||||
|
|
@ -44,7 +44,7 @@
|
|||
h2 = m
|
||||
p2 = m
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
|
||||
! call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
enddo
|
||||
! run over the electrons of same spin than the excitation
|
||||
s2 = s1
|
||||
|
|
@ -53,7 +53,7 @@
|
|||
h2 = m
|
||||
p2 = m
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
|
||||
! call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
enddo
|
||||
endif
|
||||
else if(degree == 0)then
|
||||
|
|
@ -75,7 +75,7 @@
|
|||
h2 = m
|
||||
p2 = m
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
|
||||
! call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
enddo
|
||||
! run over the couple of alpha-alpha electrons
|
||||
s2 = s1
|
||||
|
|
@ -85,7 +85,7 @@
|
|||
p2 = m
|
||||
if(h2.le.h1)cycle
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
|
||||
! call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
enddo
|
||||
enddo
|
||||
s1 = 2
|
||||
|
|
@ -100,7 +100,7 @@
|
|||
p2 = m
|
||||
if(h2.le.h1)cycle
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
|
||||
! call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist_s1s2(1,1,1,1,s1,s2) ,mo_num,contrib)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user