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https://github.com/QuantumPackage/qp2.git
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does not compile but working on it
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7335e29784
commit
109a956f0d
@ -1,391 +0,0 @@
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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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subroutine H_tc_s2_u_0_with_pure_three_omp(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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!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
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!$OMP SHARED(N_st, N_det, N_int, psi_det, u_0, v_0) &
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!$OMP PRIVATE(ist, i, j, degree, hmono, htwoe, hthree,htot)
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do i = 1, N_det
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do j = 1, N_det
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call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
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if(degree .ne. 3)cycle
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call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), psi_det(1,1,j), hmono, htwoe, hthree, htot)
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do ist = 1, N_st
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v_0(i,ist) += htot * u_0(j,ist)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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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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subroutine H_tc_s2_dagger_u_0_with_pure_three_omp(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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!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
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!$OMP SHARED(N_st, N_det, N_int, psi_det, u_0, v_0) &
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!$OMP PRIVATE(ist, i, j, degree, hmono, htwoe, hthree,htot)
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do i = 1, N_det
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do j = 1, N_det
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call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
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if(degree .ne. 3)cycle
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call triple_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,j), psi_det(1,1,i), hmono, htwoe, hthree, htot)
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do ist = 1, N_st
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v_0(i,ist) += htot * u_0(j,ist)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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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
|
|
||||||
implicit none
|
|
||||||
integer(bit_kind), intent(in) :: key_j(N_int,2),key_i(N_int,2)
|
|
||||||
integer, intent(in) :: Nint
|
|
||||||
double precision, intent(out) :: hmono, htwoe, hthree, htot
|
|
||||||
integer :: degree
|
|
||||||
integer :: h1, p1, h2, p2, s1, s2, h3, p3, s3
|
|
||||||
integer :: holes_array(100,2),particles_array(100,2),degree_array(2)
|
|
||||||
double precision :: phase,sym_3_e_int_from_6_idx_tensor
|
|
||||||
|
|
||||||
hmono = 0.d0
|
|
||||||
htwoe = 0.d0
|
|
||||||
hthree = 0.d0
|
|
||||||
htot = 0.d0
|
|
||||||
call get_excitation_general(key_j, key_i, Nint,degree_array,holes_array, particles_array,phase)
|
|
||||||
degree = degree_array(1) + degree_array(2)
|
|
||||||
if(degree .ne. 3)return
|
|
||||||
if(degree_array(1)==3.or.degree_array(2)==3)then
|
|
||||||
if(degree_array(1) == 3)then
|
|
||||||
h1 = holes_array(1,1)
|
|
||||||
h2 = holes_array(2,1)
|
|
||||||
h3 = holes_array(3,1)
|
|
||||||
p1 = particles_array(1,1)
|
|
||||||
p2 = particles_array(2,1)
|
|
||||||
p3 = particles_array(3,1)
|
|
||||||
else
|
|
||||||
h1 = holes_array(1,2)
|
|
||||||
h2 = holes_array(2,2)
|
|
||||||
h3 = holes_array(3,2)
|
|
||||||
p1 = particles_array(1,2)
|
|
||||||
p2 = particles_array(2,2)
|
|
||||||
p3 = particles_array(3,2)
|
|
||||||
endif
|
|
||||||
hthree = sym_3_e_int_from_6_idx_tensor(p3, p2, p1, h3, h2, h1)
|
|
||||||
else
|
|
||||||
if(degree_array(1) == 2.and.degree_array(2) == 1)then ! double alpha + single beta
|
|
||||||
h1 = holes_array(1,1)
|
|
||||||
h2 = holes_array(2,1)
|
|
||||||
h3 = holes_array(1,2)
|
|
||||||
p1 = particles_array(1,1)
|
|
||||||
p2 = particles_array(2,1)
|
|
||||||
p3 = particles_array(1,2)
|
|
||||||
else if(degree_array(2) == 2 .and. degree_array(1) == 1)then ! double beta + single alpha
|
|
||||||
h1 = holes_array(1,2)
|
|
||||||
h2 = holes_array(2,2)
|
|
||||||
h3 = holes_array(1,1)
|
|
||||||
p1 = particles_array(1,2)
|
|
||||||
p2 = particles_array(2,2)
|
|
||||||
p3 = particles_array(1,1)
|
|
||||||
else
|
|
||||||
print*,'PB !!'
|
|
||||||
stop
|
|
||||||
endif
|
|
||||||
hthree = three_body_ints_bi_ort(p3,p2,p1,h3,h2,h1) - three_body_ints_bi_ort(p3,p2,p1,h3,h1,h2)
|
|
||||||
endif
|
|
||||||
hthree *= phase
|
|
||||||
htot = hthree
|
|
||||||
end
|
|
||||||
|
|
||||||
@ -19,13 +19,13 @@
|
|||||||
PROVIDE HF_bitmask
|
PROVIDE HF_bitmask
|
||||||
PROVIDE mo_l_coef mo_r_coef
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
call diag_htilde_mu_mat_bi_ortho_slow(N_int, HF_bitmask, hmono, htwoe, htot)
|
call diag_htc_bi_orth_2e_brute(N_int, HF_bitmask, hmono, htwoe, htot)
|
||||||
|
|
||||||
ref_tc_energy_1e = hmono
|
ref_tc_energy_1e = hmono
|
||||||
ref_tc_energy_2e = htwoe
|
ref_tc_energy_2e = htwoe
|
||||||
|
|
||||||
if(three_body_h_tc) then
|
if(three_body_h_tc) then
|
||||||
call diag_htilde_three_body_ints_bi_ort_slow(N_int, HF_bitmask, hthree)
|
call diag_htc_bi_orth_3e_brute(N_int, HF_bitmask, hthree)
|
||||||
ref_tc_energy_3e = hthree
|
ref_tc_energy_3e = hthree
|
||||||
else
|
else
|
||||||
ref_tc_energy_3e = 0.d0
|
ref_tc_energy_3e = 0.d0
|
||||||
@ -524,3 +524,310 @@ end
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
subroutine diag_htc_bi_orth_2e_brute(Nint, key_i, hmono, htwoe, htot)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! diagonal element of htilde ONLY FOR ONE- AND TWO-BODY TERMS
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
||||||
|
double precision, intent(out) :: hmono,htwoe,htot
|
||||||
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
|
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
|
||||||
|
double precision :: get_mo_two_e_integral_tc_int
|
||||||
|
integer(bit_kind) :: key_i_core(Nint,2)
|
||||||
|
|
||||||
|
PROVIDE mo_bi_ortho_tc_two_e
|
||||||
|
|
||||||
|
hmono = 0.d0
|
||||||
|
htwoe = 0.d0
|
||||||
|
htot = 0.d0
|
||||||
|
|
||||||
|
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
||||||
|
|
||||||
|
do ispin = 1, 2
|
||||||
|
do i = 1, Ne(ispin)
|
||||||
|
ii = occ(i,ispin)
|
||||||
|
hmono += mo_bi_ortho_tc_one_e(ii,ii)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! alpha/beta two-body
|
||||||
|
ispin = 1
|
||||||
|
jspin = 2
|
||||||
|
do i = 1, Ne(ispin) ! electron 1 (so it can be associated to mu(r1))
|
||||||
|
ii = occ(i,ispin)
|
||||||
|
do j = 1, Ne(jspin) ! electron 2
|
||||||
|
jj = occ(j,jspin)
|
||||||
|
htwoe += mo_bi_ortho_tc_two_e(jj,ii,jj,ii)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! alpha/alpha two-body
|
||||||
|
do i = 1, Ne(ispin)
|
||||||
|
ii = occ(i,ispin)
|
||||||
|
do j = i+1, Ne(ispin)
|
||||||
|
jj = occ(j,ispin)
|
||||||
|
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! beta/beta two-body
|
||||||
|
do i = 1, Ne(jspin)
|
||||||
|
ii = occ(i,jspin)
|
||||||
|
do j = i+1, Ne(jspin)
|
||||||
|
jj = occ(j,jspin)
|
||||||
|
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
htot = hmono + htwoe
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine diag_htc_bi_orth_3e_brute(Nint, key_i, hthree)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
||||||
|
double precision, intent(out) :: hthree
|
||||||
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
|
integer :: Ne(2),i,j,ii,jj,ispin,jspin,m,mm
|
||||||
|
integer(bit_kind) :: key_i_core(Nint,2)
|
||||||
|
double precision :: direct_int, exchange_int, ref
|
||||||
|
double precision, external :: sym_3_e_int_from_6_idx_tensor
|
||||||
|
double precision, external :: three_e_diag_parrallel_spin
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
|
if(core_tc_op) then
|
||||||
|
do i = 1, Nint
|
||||||
|
key_i_core(i,1) = xor(key_i(i,1), core_bitmask(i,1))
|
||||||
|
key_i_core(i,2) = xor(key_i(i,2), core_bitmask(i,2))
|
||||||
|
enddo
|
||||||
|
call bitstring_to_list_ab(key_i_core, occ, Ne, Nint)
|
||||||
|
else
|
||||||
|
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
||||||
|
endif
|
||||||
|
|
||||||
|
hthree = 0.d0
|
||||||
|
|
||||||
|
if((Ne(1)+Ne(2)) .ge. 3) then
|
||||||
|
|
||||||
|
! alpha/alpha/beta three-body
|
||||||
|
do i = 1, Ne(1)
|
||||||
|
ii = occ(i,1)
|
||||||
|
do j = i+1, Ne(1)
|
||||||
|
jj = occ(j,1)
|
||||||
|
do m = 1, Ne(2)
|
||||||
|
mm = occ(m,2)
|
||||||
|
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
|
||||||
|
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
|
||||||
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) !uses 3-idx tensor
|
||||||
|
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) !uses 3-idx tensor
|
||||||
|
hthree += direct_int - exchange_int
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! beta/beta/alpha three-body
|
||||||
|
do i = 1, Ne(2)
|
||||||
|
ii = occ(i,2)
|
||||||
|
do j = i+1, Ne(2)
|
||||||
|
jj = occ(j,2)
|
||||||
|
do m = 1, Ne(1)
|
||||||
|
mm = occ(m,1)
|
||||||
|
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
|
||||||
|
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
|
||||||
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii)
|
||||||
|
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii)
|
||||||
|
hthree += direct_int - exchange_int
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! alpha/alpha/alpha three-body
|
||||||
|
do i = 1, Ne(1)
|
||||||
|
ii = occ(i,1) ! 1
|
||||||
|
do j = i+1, Ne(1)
|
||||||
|
jj = occ(j,1) ! 2
|
||||||
|
do m = j+1, Ne(1)
|
||||||
|
mm = occ(m,1) ! 3
|
||||||
|
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
|
||||||
|
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! beta/beta/beta three-body
|
||||||
|
do i = 1, Ne(2)
|
||||||
|
ii = occ(i,2) ! 1
|
||||||
|
do j = i+1, Ne(2)
|
||||||
|
jj = occ(j,2) ! 2
|
||||||
|
do m = j+1, Ne(2)
|
||||||
|
mm = occ(m,2) ! 3
|
||||||
|
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
|
||||||
|
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, three_e_diag_parrallel_spin_prov, (mo_num, mo_num, mo_num)]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! matrix element of the -L three-body operator ON A BI ORTHONORMAL BASIS
|
||||||
|
!
|
||||||
|
! three_e_diag_parrallel_spin_prov(m,j,i) = All combinations of the form <mji|-L|mji> for same spin matrix elements
|
||||||
|
!
|
||||||
|
! notice the -1 sign: in this way three_e_diag_parrallel_spin_prov can be directly used to compute Slater rules with a + sign
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, m
|
||||||
|
double precision :: integral, wall1, wall0, three_e_diag_parrallel_spin
|
||||||
|
|
||||||
|
three_e_diag_parrallel_spin_prov = 0.d0
|
||||||
|
print *, ' Providing the three_e_diag_parrallel_spin_prov ...'
|
||||||
|
|
||||||
|
integral = three_e_diag_parrallel_spin(1,1,1) ! to provide all stuffs
|
||||||
|
call wall_time(wall0)
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i,j,m,integral) &
|
||||||
|
!$OMP SHARED (mo_num,three_e_diag_parrallel_spin_prov)
|
||||||
|
!$OMP DO SCHEDULE (dynamic)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = j, mo_num
|
||||||
|
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin(m,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, j
|
||||||
|
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin_prov(j,m,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for three_e_diag_parrallel_spin_prov', wall1 - wall0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, three_e_single_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||||
|
!
|
||||||
|
! three_e_single_parrallel_spin_prov(m,j,k,i) = All combination of <mjk|-L|mji> for same spin matrix elements
|
||||||
|
!
|
||||||
|
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k, m
|
||||||
|
double precision :: integral, wall1, wall0, three_e_single_parrallel_spin
|
||||||
|
|
||||||
|
three_e_single_parrallel_spin_prov = 0.d0
|
||||||
|
print *, ' Providing the three_e_single_parrallel_spin_prov ...'
|
||||||
|
|
||||||
|
integral = three_e_single_parrallel_spin(1,1,1,1)
|
||||||
|
call wall_time(wall0)
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i,j,k,m,integral) &
|
||||||
|
!$OMP SHARED (mo_num,three_e_single_parrallel_spin_prov)
|
||||||
|
!$OMP DO SCHEDULE (dynamic)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_single_parrallel_spin_prov(m,j,k,i) = three_e_single_parrallel_spin(m,j,k,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for three_e_single_parrallel_spin_prov', wall1 - wall0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, three_e_double_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
|
||||||
|
!
|
||||||
|
! three_e_double_parrallel_spin_prov(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
|
!
|
||||||
|
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k, m, l
|
||||||
|
double precision :: integral, wall1, wall0, three_e_double_parrallel_spin
|
||||||
|
|
||||||
|
three_e_double_parrallel_spin_prov = 0.d0
|
||||||
|
print *, ' Providing the three_e_double_parrallel_spin_prov ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
integral = three_e_double_parrallel_spin(1,1,1,1,1)
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i,j,k,m,l,integral) &
|
||||||
|
!$OMP SHARED (mo_num,three_e_double_parrallel_spin_prov)
|
||||||
|
!$OMP DO SCHEDULE (dynamic)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_double_parrallel_spin_prov(m,l,j,k,i) = three_e_double_parrallel_spin(m,l,j,k,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for three_e_double_parrallel_spin_prov', wall1 - wall0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -1,140 +0,0 @@
|
|||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, three_e_diag_parrallel_spin_prov, (mo_num, mo_num, mo_num)]
|
|
||||||
|
|
||||||
BEGIN_DOC
|
|
||||||
!
|
|
||||||
! matrix element of the -L three-body operator ON A BI ORTHONORMAL BASIS
|
|
||||||
!
|
|
||||||
! three_e_diag_parrallel_spin_prov(m,j,i) = All combinations of the form <mji|-L|mji> for same spin matrix elements
|
|
||||||
!
|
|
||||||
! notice the -1 sign: in this way three_e_diag_parrallel_spin_prov can be directly used to compute Slater rules with a + sign
|
|
||||||
!
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
integer :: i, j, m
|
|
||||||
double precision :: integral, wall1, wall0, three_e_diag_parrallel_spin
|
|
||||||
|
|
||||||
three_e_diag_parrallel_spin_prov = 0.d0
|
|
||||||
print *, ' Providing the three_e_diag_parrallel_spin_prov ...'
|
|
||||||
|
|
||||||
integral = three_e_diag_parrallel_spin(1,1,1) ! to provide all stuffs
|
|
||||||
call wall_time(wall0)
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i,j,m,integral) &
|
|
||||||
!$OMP SHARED (mo_num,three_e_diag_parrallel_spin_prov)
|
|
||||||
!$OMP DO SCHEDULE (dynamic)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do m = j, mo_num
|
|
||||||
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin(m,j,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
do i = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do m = 1, j
|
|
||||||
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin_prov(j,m,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
call wall_time(wall1)
|
|
||||||
print *, ' wall time for three_e_diag_parrallel_spin_prov', wall1 - wall0
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, three_e_single_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num)]
|
|
||||||
|
|
||||||
BEGIN_DOC
|
|
||||||
!
|
|
||||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
|
||||||
!
|
|
||||||
! three_e_single_parrallel_spin_prov(m,j,k,i) = All combination of <mjk|-L|mji> for same spin matrix elements
|
|
||||||
!
|
|
||||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
|
||||||
!
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
integer :: i, j, k, m
|
|
||||||
double precision :: integral, wall1, wall0, three_e_single_parrallel_spin
|
|
||||||
|
|
||||||
three_e_single_parrallel_spin_prov = 0.d0
|
|
||||||
print *, ' Providing the three_e_single_parrallel_spin_prov ...'
|
|
||||||
|
|
||||||
integral = three_e_single_parrallel_spin(1,1,1,1)
|
|
||||||
call wall_time(wall0)
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i,j,k,m,integral) &
|
|
||||||
!$OMP SHARED (mo_num,three_e_single_parrallel_spin_prov)
|
|
||||||
!$OMP DO SCHEDULE (dynamic)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do m = 1, mo_num
|
|
||||||
three_e_single_parrallel_spin_prov(m,j,k,i) = three_e_single_parrallel_spin(m,j,k,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call wall_time(wall1)
|
|
||||||
print *, ' wall time for three_e_single_parrallel_spin_prov', wall1 - wall0
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, three_e_double_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num, mo_num)]
|
|
||||||
|
|
||||||
BEGIN_DOC
|
|
||||||
!
|
|
||||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
|
|
||||||
!
|
|
||||||
! three_e_double_parrallel_spin_prov(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
|
||||||
!
|
|
||||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
integer :: i, j, k, m, l
|
|
||||||
double precision :: integral, wall1, wall0, three_e_double_parrallel_spin
|
|
||||||
|
|
||||||
three_e_double_parrallel_spin_prov = 0.d0
|
|
||||||
print *, ' Providing the three_e_double_parrallel_spin_prov ...'
|
|
||||||
call wall_time(wall0)
|
|
||||||
|
|
||||||
integral = three_e_double_parrallel_spin(1,1,1,1,1)
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i,j,k,m,l,integral) &
|
|
||||||
!$OMP SHARED (mo_num,three_e_double_parrallel_spin_prov)
|
|
||||||
!$OMP DO SCHEDULE (dynamic)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do l = 1, mo_num
|
|
||||||
do m = 1, mo_num
|
|
||||||
three_e_double_parrallel_spin_prov(m,l,j,k,i) = three_e_double_parrallel_spin(m,l,j,k,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call wall_time(wall1)
|
|
||||||
print *, ' wall time for three_e_double_parrallel_spin_prov', wall1 - wall0
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
59
plugins/local/slater_tc_no_opt/.gitignore
vendored
Normal file
59
plugins/local/slater_tc_no_opt/.gitignore
vendored
Normal file
@ -0,0 +1,59 @@
|
|||||||
|
IRPF90_temp/
|
||||||
|
IRPF90_man/
|
||||||
|
build.ninja
|
||||||
|
irpf90.make
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
irpf90_entities
|
||||||
|
tags
|
||||||
|
Makefile
|
||||||
|
ao_basis
|
||||||
|
ao_one_e_ints
|
||||||
|
ao_two_e_erf_ints
|
||||||
|
ao_two_e_ints
|
||||||
|
aux_quantities
|
||||||
|
becke_numerical_grid
|
||||||
|
bitmask
|
||||||
|
cis
|
||||||
|
cisd
|
||||||
|
cipsi
|
||||||
|
davidson
|
||||||
|
davidson_dressed
|
||||||
|
davidson_undressed
|
||||||
|
density_for_dft
|
||||||
|
determinants
|
||||||
|
dft_keywords
|
||||||
|
dft_utils_in_r
|
||||||
|
dft_utils_one_e
|
||||||
|
dft_utils_two_body
|
||||||
|
dressing
|
||||||
|
dummy
|
||||||
|
electrons
|
||||||
|
ezfio_files
|
||||||
|
fci
|
||||||
|
generators_cas
|
||||||
|
generators_full
|
||||||
|
hartree_fock
|
||||||
|
iterations
|
||||||
|
kohn_sham
|
||||||
|
kohn_sham_rs
|
||||||
|
mo_basis
|
||||||
|
mo_guess
|
||||||
|
mo_one_e_ints
|
||||||
|
mo_two_e_erf_ints
|
||||||
|
mo_two_e_ints
|
||||||
|
mpi
|
||||||
|
mrpt_utils
|
||||||
|
nuclei
|
||||||
|
perturbation
|
||||||
|
pseudo
|
||||||
|
psiref_cas
|
||||||
|
psiref_utils
|
||||||
|
scf_utils
|
||||||
|
selectors_cassd
|
||||||
|
selectors_full
|
||||||
|
selectors_utils
|
||||||
|
single_ref_method
|
||||||
|
slave
|
||||||
|
tools
|
||||||
|
utils
|
||||||
|
zmq
|
||||||
8
plugins/local/slater_tc_no_opt/NEED
Normal file
8
plugins/local/slater_tc_no_opt/NEED
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
determinants
|
||||||
|
normal_order_old
|
||||||
|
bi_ort_ints
|
||||||
|
bi_ortho_mos
|
||||||
|
tc_keywords
|
||||||
|
non_hermit_dav
|
||||||
|
dav_general_mat
|
||||||
|
tc_scf
|
||||||
4
plugins/local/slater_tc_no_opt/README.rst
Normal file
4
plugins/local/slater_tc_no_opt/README.rst
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
================
|
||||||
|
slater_tc_no_opt
|
||||||
|
================
|
||||||
|
|
||||||
193
plugins/local/slater_tc_no_opt/h_mat_triple.irp.f
Normal file
193
plugins/local/slater_tc_no_opt/h_mat_triple.irp.f
Normal file
@ -0,0 +1,193 @@
|
|||||||
|
subroutine get_excitation_general(key_i,key_j, Nint,degree_array,holes_array, particles_array,phase)
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! returns the array, for each spin, of holes/particles between key_i and key_j
|
||||||
|
!
|
||||||
|
! with the following convention: a^+_{particle} a_{hole}|key_i> = |key_j>
|
||||||
|
END_DOC
|
||||||
|
include 'utils/constants.include.F'
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
||||||
|
integer, intent(out) :: holes_array(100,2),particles_array(100,2),degree_array(2)
|
||||||
|
double precision, intent(out) :: phase
|
||||||
|
integer :: ispin,k,i,pos
|
||||||
|
integer(bit_kind) :: key_hole, key_particle
|
||||||
|
integer(bit_kind) :: xorvec(N_int_max,2)
|
||||||
|
holes_array = -1
|
||||||
|
particles_array = -1
|
||||||
|
degree_array = 0
|
||||||
|
do i = 1, N_int
|
||||||
|
xorvec(i,1) = xor( key_i(i,1), key_j(i,1))
|
||||||
|
xorvec(i,2) = xor( key_i(i,2), key_j(i,2))
|
||||||
|
degree_array(1) += popcnt(xorvec(i,1))
|
||||||
|
degree_array(2) += popcnt(xorvec(i,2))
|
||||||
|
enddo
|
||||||
|
degree_array(1) = shiftr(degree_array(1),1)
|
||||||
|
degree_array(2) = shiftr(degree_array(2),1)
|
||||||
|
|
||||||
|
do ispin = 1, 2
|
||||||
|
k = 1
|
||||||
|
!!! GETTING THE HOLES
|
||||||
|
do i = 1, N_int
|
||||||
|
key_hole = iand(xorvec(i,ispin),key_i(i,ispin))
|
||||||
|
do while(key_hole .ne.0_bit_kind)
|
||||||
|
pos = trailz(key_hole)
|
||||||
|
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
||||||
|
key_hole = ibclr(key_hole,pos)
|
||||||
|
k += 1
|
||||||
|
if(k .gt.100)then
|
||||||
|
print*,'WARNING in get_excitation_general'
|
||||||
|
print*,'More than a 100-th excitation for spin ',ispin
|
||||||
|
print*,'stoping ...'
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do ispin = 1, 2
|
||||||
|
k = 1
|
||||||
|
!!! GETTING THE PARTICLES
|
||||||
|
do i = 1, N_int
|
||||||
|
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
|
||||||
|
do while(key_particle .ne.0_bit_kind)
|
||||||
|
pos = trailz(key_particle)
|
||||||
|
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
||||||
|
key_particle = ibclr(key_particle,pos)
|
||||||
|
k += 1
|
||||||
|
if(k .gt.100)then
|
||||||
|
print*,'WARNING in get_excitation_general '
|
||||||
|
print*,'More than a 100-th excitation for spin ',ispin
|
||||||
|
print*,'stoping ...'
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
integer :: h,p, i_ok
|
||||||
|
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
double precision :: phase_tmp
|
||||||
|
allocate(det_i(Nint,2),det_ip(N_int,2))
|
||||||
|
det_i = key_i
|
||||||
|
phase = 1.d0
|
||||||
|
do ispin = 1, 2
|
||||||
|
do i = 1, degree_array(ispin)
|
||||||
|
h = holes_array(i,ispin)
|
||||||
|
p = particles_array(i,ispin)
|
||||||
|
det_ip = det_i
|
||||||
|
call do_single_excitation(det_ip,h,p,ispin,i_ok)
|
||||||
|
if(i_ok == -1)then
|
||||||
|
print*,'excitation was not possible '
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
|
||||||
|
phase *= phase_tmp
|
||||||
|
det_i = det_ip
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine get_holes_general(key_i, key_j,Nint, holes_array)
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! returns the array, per spin, of holes between key_i and key_j
|
||||||
|
!
|
||||||
|
! with the following convention: a_{hole}|key_i> --> |key_j>
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
||||||
|
integer, intent(out) :: holes_array(100,2)
|
||||||
|
integer(bit_kind) :: key_hole
|
||||||
|
integer :: ispin,k,i,pos
|
||||||
|
holes_array = -1
|
||||||
|
do ispin = 1, 2
|
||||||
|
k = 1
|
||||||
|
do i = 1, N_int
|
||||||
|
key_hole = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_i(i,ispin))
|
||||||
|
do while(key_hole .ne.0_bit_kind)
|
||||||
|
pos = trailz(key_hole)
|
||||||
|
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
||||||
|
key_hole = ibclr(key_hole,pos)
|
||||||
|
k += 1
|
||||||
|
if(k .gt.100)then
|
||||||
|
print*,'WARNING in get_holes_general'
|
||||||
|
print*,'More than a 100-th excitation for spin ',ispin
|
||||||
|
print*,'stoping ...'
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine get_particles_general(key_i, key_j,Nint,particles_array)
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! returns the array, per spin, of particles between key_i and key_j
|
||||||
|
!
|
||||||
|
! with the following convention: a^dagger_{particle}|key_i> --> |key_j>
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
||||||
|
integer, intent(out) :: particles_array(100,2)
|
||||||
|
integer(bit_kind) :: key_particle
|
||||||
|
integer :: ispin,k,i,pos
|
||||||
|
particles_array = -1
|
||||||
|
do ispin = 1, 2
|
||||||
|
k = 1
|
||||||
|
do i = 1, N_int
|
||||||
|
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
|
||||||
|
do while(key_particle .ne.0_bit_kind)
|
||||||
|
pos = trailz(key_particle)
|
||||||
|
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
||||||
|
key_particle = ibclr(key_particle,pos)
|
||||||
|
k += 1
|
||||||
|
if(k .gt.100)then
|
||||||
|
print*,'WARNING in get_holes_general'
|
||||||
|
print*,'More than a 100-th excitation for spin ',ispin
|
||||||
|
print*,'Those are the two determinants'
|
||||||
|
call debug_det(key_i, N_int)
|
||||||
|
call debug_det(key_j, N_int)
|
||||||
|
print*,'stoping ...'
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine get_phase_general(key_i,Nint,degree, holes_array, particles_array,phase)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: degree(2), Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
||||||
|
integer, intent(in) :: holes_array(100,2),particles_array(100,2)
|
||||||
|
double precision, intent(out) :: phase
|
||||||
|
integer :: i,ispin,h,p, i_ok
|
||||||
|
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
double precision :: phase_tmp
|
||||||
|
allocate(det_i(Nint,2),det_ip(N_int,2))
|
||||||
|
det_i = key_i
|
||||||
|
phase = 1.d0
|
||||||
|
do ispin = 1, 2
|
||||||
|
do i = 1, degree(ispin)
|
||||||
|
h = holes_array(i,ispin)
|
||||||
|
p = particles_array(i,ispin)
|
||||||
|
det_ip = det_i
|
||||||
|
call do_single_excitation(det_ip,h,p,ispin,i_ok)
|
||||||
|
if(i_ok == -1)then
|
||||||
|
print*,'excitation was not possible '
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
|
||||||
|
phase *= phase_tmp
|
||||||
|
det_i = det_ip
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
@ -1,7 +1,7 @@
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
|
subroutine diag_htc_bi_orth_3e_brute(Nint, key_i, hthree)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
|
! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
|
||||||
@ -1,4 +1,4 @@
|
|||||||
program slater_tc
|
program slater_tc_no_opt
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Put the documentation of the program here
|
! TODO : Put the documentation of the program here
|
||||||
@ -61,7 +61,7 @@ subroutine htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree,
|
|||||||
if(degree.gt.2) return
|
if(degree.gt.2) return
|
||||||
|
|
||||||
if(degree == 0) then
|
if(degree == 0) then
|
||||||
call diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
|
call diag_htc_bi_orth_2e_brute(Nint, key_i, hmono, htwoe, htot)
|
||||||
else if (degree == 1) then
|
else if (degree == 1) then
|
||||||
call single_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
call single_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
||||||
else if(degree == 2) then
|
else if(degree == 2) then
|
||||||
@ -76,7 +76,7 @@ subroutine htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree,
|
|||||||
else if((degree == 1) .and. (elec_num .gt. 2) .and. three_e_4_idx_term) then
|
else if((degree == 1) .and. (elec_num .gt. 2) .and. three_e_4_idx_term) then
|
||||||
call single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
call single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
||||||
else if((degree == 0) .and. (elec_num .gt. 2) .and. three_e_3_idx_term) then
|
else if((degree == 0) .and. (elec_num .gt. 2) .and. three_e_3_idx_term) then
|
||||||
call diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
|
call diag_htc_bi_orth_3e_brute(Nint, key_i, hthree)
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
|
|
||||||
@ -95,75 +95,6 @@ end
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
subroutine diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
|
|
||||||
|
|
||||||
BEGIN_DOC
|
|
||||||
!
|
|
||||||
! diagonal element of htilde ONLY FOR ONE- AND TWO-BODY TERMS
|
|
||||||
!
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
use bitmasks
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: Nint
|
|
||||||
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
|
||||||
double precision, intent(out) :: hmono,htwoe,htot
|
|
||||||
integer :: occ(Nint*bit_kind_size,2)
|
|
||||||
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
|
|
||||||
double precision :: get_mo_two_e_integral_tc_int
|
|
||||||
integer(bit_kind) :: key_i_core(Nint,2)
|
|
||||||
|
|
||||||
PROVIDE mo_bi_ortho_tc_two_e
|
|
||||||
|
|
||||||
hmono = 0.d0
|
|
||||||
htwoe = 0.d0
|
|
||||||
htot = 0.d0
|
|
||||||
|
|
||||||
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
|
||||||
|
|
||||||
do ispin = 1, 2
|
|
||||||
do i = 1, Ne(ispin)
|
|
||||||
ii = occ(i,ispin)
|
|
||||||
hmono += mo_bi_ortho_tc_one_e(ii,ii)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! alpha/beta two-body
|
|
||||||
ispin = 1
|
|
||||||
jspin = 2
|
|
||||||
do i = 1, Ne(ispin) ! electron 1 (so it can be associated to mu(r1))
|
|
||||||
ii = occ(i,ispin)
|
|
||||||
do j = 1, Ne(jspin) ! electron 2
|
|
||||||
jj = occ(j,jspin)
|
|
||||||
htwoe += mo_bi_ortho_tc_two_e(jj,ii,jj,ii)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! alpha/alpha two-body
|
|
||||||
do i = 1, Ne(ispin)
|
|
||||||
ii = occ(i,ispin)
|
|
||||||
do j = i+1, Ne(ispin)
|
|
||||||
jj = occ(j,ispin)
|
|
||||||
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! beta/beta two-body
|
|
||||||
do i = 1, Ne(jspin)
|
|
||||||
ii = occ(i,jspin)
|
|
||||||
do j = i+1, Ne(jspin)
|
|
||||||
jj = occ(j,jspin)
|
|
||||||
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
htot = hmono + htwoe
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
subroutine double_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
subroutine double_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
192
src/determinants/slater_rules_general.irp.f
Normal file
192
src/determinants/slater_rules_general.irp.f
Normal file
@ -0,0 +1,192 @@
|
|||||||
|
subroutine get_excitation_general(key_i,key_j, Nint,degree_array,holes_array, particles_array,phase)
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! returns the array, for each spin, of holes/particles between key_i and key_j
|
||||||
|
!
|
||||||
|
! with the following convention: a^+_{particle} a_{hole}|key_i> = |key_j>
|
||||||
|
END_DOC
|
||||||
|
include 'utils/constants.include.F'
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
||||||
|
integer, intent(out) :: holes_array(100,2),particles_array(100,2),degree_array(2)
|
||||||
|
double precision, intent(out) :: phase
|
||||||
|
integer :: ispin,k,i,pos
|
||||||
|
integer(bit_kind) :: key_hole, key_particle
|
||||||
|
integer(bit_kind) :: xorvec(N_int_max,2)
|
||||||
|
holes_array = -1
|
||||||
|
particles_array = -1
|
||||||
|
degree_array = 0
|
||||||
|
do i = 1, N_int
|
||||||
|
xorvec(i,1) = xor( key_i(i,1), key_j(i,1))
|
||||||
|
xorvec(i,2) = xor( key_i(i,2), key_j(i,2))
|
||||||
|
degree_array(1) += popcnt(xorvec(i,1))
|
||||||
|
degree_array(2) += popcnt(xorvec(i,2))
|
||||||
|
enddo
|
||||||
|
degree_array(1) = shiftr(degree_array(1),1)
|
||||||
|
degree_array(2) = shiftr(degree_array(2),1)
|
||||||
|
|
||||||
|
do ispin = 1, 2
|
||||||
|
k = 1
|
||||||
|
!!! GETTING THE HOLES
|
||||||
|
do i = 1, N_int
|
||||||
|
key_hole = iand(xorvec(i,ispin),key_i(i,ispin))
|
||||||
|
do while(key_hole .ne.0_bit_kind)
|
||||||
|
pos = trailz(key_hole)
|
||||||
|
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
||||||
|
key_hole = ibclr(key_hole,pos)
|
||||||
|
k += 1
|
||||||
|
if(k .gt.100)then
|
||||||
|
print*,'WARNING in get_excitation_general'
|
||||||
|
print*,'More than a 100-th excitation for spin ',ispin
|
||||||
|
print*,'stoping ...'
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do ispin = 1, 2
|
||||||
|
k = 1
|
||||||
|
!!! GETTING THE PARTICLES
|
||||||
|
do i = 1, N_int
|
||||||
|
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
|
||||||
|
do while(key_particle .ne.0_bit_kind)
|
||||||
|
pos = trailz(key_particle)
|
||||||
|
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
||||||
|
key_particle = ibclr(key_particle,pos)
|
||||||
|
k += 1
|
||||||
|
if(k .gt.100)then
|
||||||
|
print*,'WARNING in get_excitation_general '
|
||||||
|
print*,'More than a 100-th excitation for spin ',ispin
|
||||||
|
print*,'stoping ...'
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
integer :: h,p, i_ok
|
||||||
|
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
double precision :: phase_tmp
|
||||||
|
allocate(det_i(Nint,2),det_ip(N_int,2))
|
||||||
|
det_i = key_i
|
||||||
|
phase = 1.d0
|
||||||
|
do ispin = 1, 2
|
||||||
|
do i = 1, degree_array(ispin)
|
||||||
|
h = holes_array(i,ispin)
|
||||||
|
p = particles_array(i,ispin)
|
||||||
|
det_ip = det_i
|
||||||
|
call do_single_excitation(det_ip,h,p,ispin,i_ok)
|
||||||
|
if(i_ok == -1)then
|
||||||
|
print*,'excitation was not possible '
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
|
||||||
|
phase *= phase_tmp
|
||||||
|
det_i = det_ip
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine get_holes_general(key_i, key_j,Nint, holes_array)
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! returns the array, per spin, of holes between key_i and key_j
|
||||||
|
!
|
||||||
|
! with the following convention: a_{hole}|key_i> --> |key_j>
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
||||||
|
integer, intent(out) :: holes_array(100,2)
|
||||||
|
integer(bit_kind) :: key_hole
|
||||||
|
integer :: ispin,k,i,pos
|
||||||
|
holes_array = -1
|
||||||
|
do ispin = 1, 2
|
||||||
|
k = 1
|
||||||
|
do i = 1, N_int
|
||||||
|
key_hole = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_i(i,ispin))
|
||||||
|
do while(key_hole .ne.0_bit_kind)
|
||||||
|
pos = trailz(key_hole)
|
||||||
|
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
||||||
|
key_hole = ibclr(key_hole,pos)
|
||||||
|
k += 1
|
||||||
|
if(k .gt.100)then
|
||||||
|
print*,'WARNING in get_holes_general'
|
||||||
|
print*,'More than a 100-th excitation for spin ',ispin
|
||||||
|
print*,'stoping ...'
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine get_particles_general(key_i, key_j,Nint,particles_array)
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! returns the array, per spin, of particles between key_i and key_j
|
||||||
|
!
|
||||||
|
! with the following convention: a^dagger_{particle}|key_i> --> |key_j>
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
||||||
|
integer, intent(out) :: particles_array(100,2)
|
||||||
|
integer(bit_kind) :: key_particle
|
||||||
|
integer :: ispin,k,i,pos
|
||||||
|
particles_array = -1
|
||||||
|
do ispin = 1, 2
|
||||||
|
k = 1
|
||||||
|
do i = 1, N_int
|
||||||
|
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
|
||||||
|
do while(key_particle .ne.0_bit_kind)
|
||||||
|
pos = trailz(key_particle)
|
||||||
|
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
||||||
|
key_particle = ibclr(key_particle,pos)
|
||||||
|
k += 1
|
||||||
|
if(k .gt.100)then
|
||||||
|
print*,'WARNING in get_holes_general'
|
||||||
|
print*,'More than a 100-th excitation for spin ',ispin
|
||||||
|
print*,'Those are the two determinants'
|
||||||
|
call debug_det(key_i, N_int)
|
||||||
|
call debug_det(key_j, N_int)
|
||||||
|
print*,'stoping ...'
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine get_phase_general(key_i,Nint,degree, holes_array, particles_array,phase)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: degree(2), Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
||||||
|
integer, intent(in) :: holes_array(100,2),particles_array(100,2)
|
||||||
|
double precision, intent(out) :: phase
|
||||||
|
integer :: i,ispin,h,p, i_ok
|
||||||
|
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
double precision :: phase_tmp
|
||||||
|
allocate(det_i(Nint,2),det_ip(N_int,2))
|
||||||
|
det_i = key_i
|
||||||
|
phase = 1.d0
|
||||||
|
do ispin = 1, 2
|
||||||
|
do i = 1, degree(ispin)
|
||||||
|
h = holes_array(i,ispin)
|
||||||
|
p = particles_array(i,ispin)
|
||||||
|
det_ip = det_i
|
||||||
|
call do_single_excitation(det_ip,h,p,ispin,i_ok)
|
||||||
|
if(i_ok == -1)then
|
||||||
|
print*,'excitation was not possible '
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
|
||||||
|
phase *= phase_tmp
|
||||||
|
det_i = det_ip
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
Loading…
Reference in New Issue
Block a user