mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 12:55:37 +01:00
adding all states routines properly
This commit is contained in:
Emmanuel Giner LCT
parent
3abbef9364
commit
18ef6ab116
@ -106,12 +106,31 @@ END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_average_mo_for_dft, (mo_num,mo_num)]
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BEGIN_PROVIDER [double precision, one_e_dm_average_mo_for_dft, (mo_num,mo_num)]
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implicit none
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implicit none
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integer :: i
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integer :: i
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one_e_dm_average_mo_for_dft = 0.d0
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one_e_dm_average_mo_for_dft = one_e_dm_average_alpha_mo_for_dft + one_e_dm_average_beta_mo_for_dft
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_average_alpha_mo_for_dft, (mo_num,mo_num)]
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implicit none
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integer :: i
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one_e_dm_average_alpha_mo_for_dft = 0.d0
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do i = 1, N_states
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do i = 1, N_states
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one_e_dm_average_mo_for_dft(:,:) += one_e_dm_mo_for_dft(:,:,i) * state_average_weight(i)
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one_e_dm_average_alpha_mo_for_dft(:,:) += one_e_dm_mo_alpha_for_dft(:,:,i) * state_average_weight(i)
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_dm_average_beta_mo_for_dft, (mo_num,mo_num)]
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implicit none
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integer :: i
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one_e_dm_average_beta_mo_for_dft = 0.d0
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do i = 1, N_states
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one_e_dm_average_beta_mo_for_dft(:,:) += one_e_dm_mo_beta_for_dft(:,:,i) * state_average_weight(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft, (ao_num,ao_num,N_states) ]
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BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft, (ao_num,ao_num,N_states) ]
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&BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft, (ao_num,ao_num,N_states) ]
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&BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft, (ao_num,ao_num,N_states) ]
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BEGIN_DOC
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BEGIN_DOC
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658
src/two_body_rdm/routines_compute_2rdm_all_states.irp.f
Normal file
658
src/two_body_rdm/routines_compute_2rdm_all_states.irp.f
Normal file
@ -0,0 +1,658 @@
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subroutine orb_range_diagonal_contrib_to_two_rdm_ab_dm_all_states(det_1,c_1,N_st,big_array,dim1,orb_bitmask)
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use bitmasks
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BEGIN_DOC
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! routine that update the DIAGONAL PART of the alpha/beta two body rdm in a specific range of orbitals
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END_DOC
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implicit none
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integer, intent(in) :: dim1
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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integer(bit_kind), intent(in) :: det_1(N_int,2)
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integer(bit_kind), intent(in) :: orb_bitmask(N_int)
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double precision, intent(in) :: c_1(N_st)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate
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call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
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do istate = 1, N_st
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do i = 1, n_occ_ab(1)
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h1 = occ(i,1)
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do j = 1, n_occ_ab(2)
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h2 = occ(j,2)
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big_array(h1,h2,h1,h2,istate) += c_1(istate)
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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 orb_range_diagonal_contrib_to_all_two_rdm_dm_all_states(det_1,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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use bitmasks
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BEGIN_DOC
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! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1
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!
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! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
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!
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! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
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!
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! ispin determines which spin-spin component of the two-rdm you will update
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!
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! ispin == 1 :: alpha/ alpha
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! ispin == 2 :: beta / beta
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! ispin == 3 :: alpha/ beta
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! ispin == 4 :: spin traced <=> total two-rdm
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END_DOC
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implicit none
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integer, intent(in) :: dim1,N_st,ispin
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integer, intent(in) :: list_orb_reverse(mo_num)
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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integer(bit_kind), intent(in) :: det_1(N_int,2)
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integer(bit_kind), intent(in) :: orb_bitmask(N_int)
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double precision, intent(in) :: c_1(N_st)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate
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integer(bit_kind) :: det_1_act(N_int,2)
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logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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do i = 1, N_int
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det_1_act(i,1) = iand(det_1(i,1),orb_bitmask(i))
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det_1_act(i,2) = iand(det_1(i,2),orb_bitmask(i))
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enddo
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alpha_alpha = .False.
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beta_beta = .False.
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alpha_beta = .False.
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spin_trace = .False.
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if( ispin == 1)then
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alpha_alpha = .True.
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else if(ispin == 2)then
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beta_beta = .True.
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else if(ispin == 3)then
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alpha_beta = .True.
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else if(ispin == 4)then
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spin_trace = .True.
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endif
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call bitstring_to_list_ab(det_1_act, occ, n_occ_ab, N_int)
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logical :: is_integer_in_string
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integer :: i1,i2
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if(alpha_beta)then
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do istate = 1, N_st
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do i = 1, n_occ_ab(1)
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i1 = occ(i,1)
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do j = 1, n_occ_ab(2)
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i2 = occ(j,2)
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h1 = list_orb_reverse(i1)
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h2 = list_orb_reverse(i2)
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big_array(h1,h2,h1,h2,istate) += c_1(istate)
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enddo
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enddo
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enddo
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else if (alpha_alpha)then
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do istate = 1, N_st
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do i = 1, n_occ_ab(1)
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i1 = occ(i,1)
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do j = 1, n_occ_ab(1)
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i2 = occ(j,1)
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h1 = list_orb_reverse(i1)
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h2 = list_orb_reverse(i2)
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big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
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big_array(h1,h2,h2,h1,istate) -= 0.5d0 * c_1(istate)
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enddo
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enddo
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enddo
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else if (beta_beta)then
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do istate = 1, N_st
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do i = 1, n_occ_ab(2)
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i1 = occ(i,2)
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do j = 1, n_occ_ab(2)
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i2 = occ(j,2)
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h1 = list_orb_reverse(i1)
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h2 = list_orb_reverse(i2)
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big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
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big_array(h1,h2,h2,h1,istate) -= 0.5d0 * c_1(istate)
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enddo
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enddo
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enddo
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else if(spin_trace)then
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! 0.5 * (alpha beta + beta alpha)
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do istate = 1, N_st
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do i = 1, n_occ_ab(1)
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i1 = occ(i,1)
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do j = 1, n_occ_ab(2)
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i2 = occ(j,2)
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h1 = list_orb_reverse(i1)
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h2 = list_orb_reverse(i2)
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big_array(h1,h2,h1,h2,istate) += 0.5d0 * (c_1 )
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big_array(h2,h1,h2,h1,istate) += 0.5d0 * (c_1 )
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enddo
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enddo
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do i = 1, n_occ_ab(1)
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i1 = occ(i,1)
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do j = 1, n_occ_ab(1)
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i2 = occ(j,1)
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h1 = list_orb_reverse(i1)
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h2 = list_orb_reverse(i2)
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big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
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big_array(h1,h2,h2,h1,istate) -= 0.5d0 * c_1(istate)
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enddo
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enddo
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do i = 1, n_occ_ab(2)
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i1 = occ(i,2)
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do j = 1, n_occ_ab(2)
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i2 = occ(j,2)
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h1 = list_orb_reverse(i1)
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h2 = list_orb_reverse(i2)
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big_array(h1,h2,h1,h2,istate) += 0.5d0 * c_1(istate)
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big_array(h1,h2,h2,h1,istate) -= 0.5d0 * c_1(istate)
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enddo
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enddo
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enddo
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endif
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end
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subroutine orb_range_off_diagonal_double_to_two_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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use bitmasks
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BEGIN_DOC
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! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
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!
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! a given couple of determinant det_1, det_2 being a alpha/beta DOUBLE excitation with respect to one another
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!
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! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
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!
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! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
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!
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! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
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!
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! ispin determines which spin-spin component of the two-rdm you will update
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!
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! ispin == 1 :: alpha/ alpha
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! ispin == 2 :: beta / beta
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! ispin == 3 :: alpha/ beta
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! ispin == 4 :: spin traced <=> total two-rdm
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!
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! here, only ispin == 3 or 4 will do something
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END_DOC
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implicit none
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integer, intent(in) :: dim1,N_st,ispin
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
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integer(bit_kind), intent(in) :: orb_bitmask(N_int)
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integer, intent(in) :: list_orb_reverse(mo_num)
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double precision, intent(in) :: c_1(N_st)
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integer :: i,j,h1,h2,p1,p2,istate
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integer :: exc(0:2,2,2)
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double precision :: phase
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logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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logical :: is_integer_in_string
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alpha_alpha = .False.
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beta_beta = .False.
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alpha_beta = .False.
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spin_trace = .False.
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if( ispin == 1)then
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alpha_alpha = .True.
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else if(ispin == 2)then
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beta_beta = .True.
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else if(ispin == 3)then
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alpha_beta = .True.
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else if(ispin == 4)then
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spin_trace = .True.
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endif
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call get_double_excitation(det_1,det_2,exc,phase,N_int)
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h1 = exc(1,1,1)
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if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
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h1 = list_orb_reverse(h1)
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h2 = exc(1,1,2)
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if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
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h2 = list_orb_reverse(h2)
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p1 = exc(1,2,1)
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if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
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p1 = list_orb_reverse(p1)
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p2 = exc(1,2,2)
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if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
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p2 = list_orb_reverse(p2)
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do istate = 1, N_st
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if(alpha_beta)then
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big_array(h1,h2,p1,p2,istate) += c_1(istate) * phase
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else if(spin_trace)then
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big_array(h1,h2,p1,p2,istate) += 0.5d0 * c_1(istate) * phase
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big_array(p1,p2,h1,h2,istate) += 0.5d0 * c_1(istate) * phase
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endif
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enddo
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end
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subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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use bitmasks
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BEGIN_DOC
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! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
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!
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! a given couple of determinant det_1, det_2 being a SINGLE excitation with respect to one another
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!
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! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
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!
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! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
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!
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! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
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!
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! ispin determines which spin-spin component of the two-rdm you will update
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!
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! ispin == 1 :: alpha/ alpha
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! ispin == 2 :: beta / beta
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! ispin == 3 :: alpha/ beta
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! ispin == 4 :: spin traced <=> total two-rdm
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!
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! here, only ispin == 3 or 4 will do something
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END_DOC
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implicit none
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integer, intent(in) :: dim1,N_st,ispin
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
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integer(bit_kind), intent(in) :: orb_bitmask(N_int)
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integer, intent(in) :: list_orb_reverse(mo_num)
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double precision, intent(in) :: c_1(N_st)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate,p1
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integer :: exc(0:2,2,2)
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double precision :: phase
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logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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logical :: is_integer_in_string
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alpha_alpha = .False.
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beta_beta = .False.
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alpha_beta = .False.
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spin_trace = .False.
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if( ispin == 1)then
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alpha_alpha = .True.
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else if(ispin == 2)then
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beta_beta = .True.
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else if(ispin == 3)then
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alpha_beta = .True.
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else if(ispin == 4)then
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spin_trace = .True.
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endif
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|
||||||
|
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||||
|
call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
||||||
|
if(alpha_beta)then
|
||||||
|
do istate = 1, N_st
|
||||||
|
if (exc(0,1,1) == 1) then
|
||||||
|
! Mono alpha
|
||||||
|
h1 = exc(1,1,1)
|
||||||
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||||
|
h1 = list_orb_reverse(h1)
|
||||||
|
p1 = exc(1,2,1)
|
||||||
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||||
|
p1 = list_orb_reverse(p1)
|
||||||
|
do i = 1, n_occ_ab(2)
|
||||||
|
h2 = occ(i,2)
|
||||||
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||||
|
h2 = list_orb_reverse(h2)
|
||||||
|
big_array(h1,h2,p1,h2,istate) += c_1(istate) * phase
|
||||||
|
enddo
|
||||||
|
else
|
||||||
|
! Mono beta
|
||||||
|
h1 = exc(1,1,2)
|
||||||
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||||
|
h1 = list_orb_reverse(h1)
|
||||||
|
p1 = exc(1,2,2)
|
||||||
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||||
|
p1 = list_orb_reverse(p1)
|
||||||
|
do i = 1, n_occ_ab(1)
|
||||||
|
h2 = occ(i,1)
|
||||||
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||||
|
h2 = list_orb_reverse(h2)
|
||||||
|
big_array(h2,h1,h2,p1,istate) += c_1(istate) * phase
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
else if(spin_trace)then
|
||||||
|
if (exc(0,1,1) == 1) then
|
||||||
|
! Mono alpha
|
||||||
|
h1 = exc(1,1,1)
|
||||||
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||||
|
h1 = list_orb_reverse(h1)
|
||||||
|
p1 = exc(1,2,1)
|
||||||
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||||
|
p1 = list_orb_reverse(p1)
|
||||||
|
do istate = 1, N_st
|
||||||
|
do i = 1, n_occ_ab(2)
|
||||||
|
h2 = occ(i,2)
|
||||||
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||||
|
h2 = list_orb_reverse(h2)
|
||||||
|
big_array(h1,h2,p1,h2,istate) += 0.5d0 * c_1(istate) * phase
|
||||||
|
big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
else
|
||||||
|
! Mono beta
|
||||||
|
h1 = exc(1,1,2)
|
||||||
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||||
|
h1 = list_orb_reverse(h1)
|
||||||
|
p1 = exc(1,2,2)
|
||||||
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||||
|
p1 = list_orb_reverse(p1)
|
||||||
|
do i = 1, n_occ_ab(1)
|
||||||
|
h2 = occ(i,1)
|
||||||
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||||
|
h2 = list_orb_reverse(h2)
|
||||||
|
big_array(h1,h2,p1,h2,istate) += 0.5d0 * c_1(istate) * phase
|
||||||
|
big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||||
|
BEGIN_DOC
|
||||||
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||||
|
!
|
||||||
|
! a given couple of determinant det_1, det_2 being a ALPHA SINGLE excitation with respect to one another
|
||||||
|
!
|
||||||
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
|
!
|
||||||
|
! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
|
||||||
|
!
|
||||||
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||||
|
!
|
||||||
|
! ispin determines which spin-spin component of the two-rdm you will update
|
||||||
|
!
|
||||||
|
! ispin == 1 :: alpha/ alpha
|
||||||
|
! ispin == 2 :: beta / beta
|
||||||
|
! ispin == 3 :: alpha/ beta
|
||||||
|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
|
!
|
||||||
|
! here, only ispin == 1 or 4 will do something
|
||||||
|
END_DOC
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: dim1,N_st,ispin
|
||||||
|
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
|
||||||
|
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||||
|
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||||
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||||
|
double precision, intent(in) :: c_1(N_st)
|
||||||
|
|
||||||
|
integer :: occ(N_int*bit_kind_size,2)
|
||||||
|
integer :: n_occ_ab(2)
|
||||||
|
integer :: i,j,h1,h2,istate,p1
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
double precision :: phase
|
||||||
|
|
||||||
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||||
|
logical :: is_integer_in_string
|
||||||
|
alpha_alpha = .False.
|
||||||
|
beta_beta = .False.
|
||||||
|
alpha_beta = .False.
|
||||||
|
spin_trace = .False.
|
||||||
|
if( ispin == 1)then
|
||||||
|
alpha_alpha = .True.
|
||||||
|
else if(ispin == 2)then
|
||||||
|
beta_beta = .True.
|
||||||
|
else if(ispin == 3)then
|
||||||
|
alpha_beta = .True.
|
||||||
|
else if(ispin == 4)then
|
||||||
|
spin_trace = .True.
|
||||||
|
endif
|
||||||
|
|
||||||
|
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||||
|
call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
||||||
|
if(alpha_alpha.or.spin_trace)then
|
||||||
|
if (exc(0,1,1) == 1) then
|
||||||
|
! Mono alpha
|
||||||
|
h1 = exc(1,1,1)
|
||||||
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||||
|
h1 = list_orb_reverse(h1)
|
||||||
|
p1 = exc(1,2,1)
|
||||||
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||||
|
p1 = list_orb_reverse(p1)
|
||||||
|
do istate = 1, N_st
|
||||||
|
do i = 1, n_occ_ab(1)
|
||||||
|
h2 = occ(i,1)
|
||||||
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||||
|
h2 = list_orb_reverse(h2)
|
||||||
|
big_array(h1,h2,p1,h2,istate) += 0.5d0 * c_1(istate) * phase
|
||||||
|
big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase
|
||||||
|
|
||||||
|
big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
|
||||||
|
big_array(h2,h1,p1,h2,istate) -= 0.5d0 * c_1(istate) * phase
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
else
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||||
|
!
|
||||||
|
! a given couple of determinant det_1, det_2 being a BETA SINGLE excitation with respect to one another
|
||||||
|
!
|
||||||
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
|
!
|
||||||
|
! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
|
||||||
|
!
|
||||||
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||||
|
!
|
||||||
|
! ispin determines which spin-spin component of the two-rdm you will update
|
||||||
|
!
|
||||||
|
! ispin == 1 :: alpha/ alpha
|
||||||
|
! ispin == 2 :: beta / beta
|
||||||
|
! ispin == 3 :: alpha/ beta
|
||||||
|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
|
!
|
||||||
|
! here, only ispin == 2 or 4 will do something
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: dim1,N_st,ispin
|
||||||
|
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
|
||||||
|
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||||
|
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||||
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||||
|
double precision, intent(in) :: c_1(N_st)
|
||||||
|
|
||||||
|
|
||||||
|
integer :: occ(N_int*bit_kind_size,2)
|
||||||
|
integer :: n_occ_ab(2)
|
||||||
|
integer :: i,j,h1,h2,istate,p1
|
||||||
|
integer :: exc(0:2,2,2)
|
||||||
|
double precision :: phase
|
||||||
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||||
|
logical :: is_integer_in_string
|
||||||
|
alpha_alpha = .False.
|
||||||
|
beta_beta = .False.
|
||||||
|
alpha_beta = .False.
|
||||||
|
spin_trace = .False.
|
||||||
|
if( ispin == 1)then
|
||||||
|
alpha_alpha = .True.
|
||||||
|
else if(ispin == 2)then
|
||||||
|
beta_beta = .True.
|
||||||
|
else if(ispin == 3)then
|
||||||
|
alpha_beta = .True.
|
||||||
|
else if(ispin == 4)then
|
||||||
|
spin_trace = .True.
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||||
|
call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
||||||
|
if(beta_beta.or.spin_trace)then
|
||||||
|
if (exc(0,1,1) == 1) then
|
||||||
|
return
|
||||||
|
else
|
||||||
|
! Mono beta
|
||||||
|
h1 = exc(1,1,2)
|
||||||
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||||
|
h1 = list_orb_reverse(h1)
|
||||||
|
p1 = exc(1,2,2)
|
||||||
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||||
|
p1 = list_orb_reverse(p1)
|
||||||
|
do istate = 1, N_st
|
||||||
|
do i = 1, n_occ_ab(2)
|
||||||
|
h2 = occ(i,2)
|
||||||
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||||
|
h2 = list_orb_reverse(h2)
|
||||||
|
big_array(h1,h2,p1,h2,istate) += 0.5d0 * c_1(istate) * phase
|
||||||
|
big_array(h1,h2,h2,p1,istate) -= 0.5d0 * c_1(istate) * phase
|
||||||
|
|
||||||
|
big_array(h2,h1,h2,p1,istate) += 0.5d0 * c_1(istate) * phase
|
||||||
|
big_array(h2,h1,p1,h2,istate) -= 0.5d0 * c_1(istate) * phase
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||||
|
!
|
||||||
|
! a given couple of determinant det_1, det_2 being a ALPHA/ALPHA DOUBLE excitation with respect to one another
|
||||||
|
!
|
||||||
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
|
!
|
||||||
|
! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
|
||||||
|
!
|
||||||
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||||
|
!
|
||||||
|
! ispin determines which spin-spin component of the two-rdm you will update
|
||||||
|
!
|
||||||
|
! ispin == 1 :: alpha/ alpha
|
||||||
|
! ispin == 2 :: beta / beta
|
||||||
|
! ispin == 3 :: alpha/ beta
|
||||||
|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
|
!
|
||||||
|
! here, only ispin == 1 or 4 will do something
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: dim1,N_st,ispin
|
||||||
|
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
|
||||||
|
integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
|
||||||
|
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||||
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||||
|
double precision, intent(in) :: c_1(N_st)
|
||||||
|
|
||||||
|
integer :: i,j,h1,h2,p1,p2,istate
|
||||||
|
integer :: exc(0:2,2)
|
||||||
|
double precision :: phase
|
||||||
|
|
||||||
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||||
|
logical :: is_integer_in_string
|
||||||
|
alpha_alpha = .False.
|
||||||
|
beta_beta = .False.
|
||||||
|
alpha_beta = .False.
|
||||||
|
spin_trace = .False.
|
||||||
|
if( ispin == 1)then
|
||||||
|
alpha_alpha = .True.
|
||||||
|
else if(ispin == 2)then
|
||||||
|
beta_beta = .True.
|
||||||
|
else if(ispin == 3)then
|
||||||
|
alpha_beta = .True.
|
||||||
|
else if(ispin == 4)then
|
||||||
|
spin_trace = .True.
|
||||||
|
endif
|
||||||
|
call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
||||||
|
h1 =exc(1,1)
|
||||||
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||||
|
h1 = list_orb_reverse(h1)
|
||||||
|
h2 =exc(2,1)
|
||||||
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
|
||||||
|
h2 = list_orb_reverse(h2)
|
||||||
|
p1 =exc(1,2)
|
||||||
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||||
|
p1 = list_orb_reverse(p1)
|
||||||
|
p2 =exc(2,2)
|
||||||
|
if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
|
||||||
|
p2 = list_orb_reverse(p2)
|
||||||
|
if(alpha_alpha.or.spin_trace)then
|
||||||
|
do istate = 1, N_st
|
||||||
|
big_array(h1,h2,p1,p2,istate) += 0.5d0 * c_1(istate) * phase
|
||||||
|
big_array(h1,h2,p2,p1,istate) -= 0.5d0 * c_1(istate) * phase
|
||||||
|
|
||||||
|
big_array(h2,h1,p2,p1,istate) += 0.5d0 * c_1(istate) * phase
|
||||||
|
big_array(h2,h1,p1,p2,istate) -= 0.5d0 * c_1(istate) * phase
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm_all_states(det_1,det_2,c_1,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||||
|
!
|
||||||
|
! a given couple of determinant det_1, det_2 being a BETA /BETA DOUBLE excitation with respect to one another
|
||||||
|
!
|
||||||
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
|
!
|
||||||
|
! big_array(dim1,dim1,dim1,dim1,N_st) is the two-body rdm to be updated in physicist notation
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!
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! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
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!
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! ispin determines which spin-spin component of the two-rdm you will update
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!
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! ispin == 1 :: alpha/ alpha
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|
! ispin == 2 :: beta / beta
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! ispin == 3 :: alpha/ beta
|
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|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
|
!
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||||||
|
! here, only ispin == 2 or 4 will do something
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
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|
|
||||||
|
integer, intent(in) :: dim1,N_st,ispin
|
||||||
|
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
|
||||||
|
integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
|
||||||
|
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||||
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||||
|
double precision, intent(in) :: c_1(N_st)
|
||||||
|
|
||||||
|
integer :: i,j,h1,h2,p1,p2,istate
|
||||||
|
integer :: exc(0:2,2)
|
||||||
|
double precision :: phase
|
||||||
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||||
|
logical :: is_integer_in_string
|
||||||
|
alpha_alpha = .False.
|
||||||
|
beta_beta = .False.
|
||||||
|
alpha_beta = .False.
|
||||||
|
spin_trace = .False.
|
||||||
|
if( ispin == 1)then
|
||||||
|
alpha_alpha = .True.
|
||||||
|
else if(ispin == 2)then
|
||||||
|
beta_beta = .True.
|
||||||
|
else if(ispin == 3)then
|
||||||
|
alpha_beta = .True.
|
||||||
|
else if(ispin == 4)then
|
||||||
|
spin_trace = .True.
|
||||||
|
endif
|
||||||
|
|
||||||
|
call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
||||||
|
h1 =exc(1,1)
|
||||||
|
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||||
|
h1 = list_orb_reverse(h1)
|
||||||
|
h2 =exc(2,1)
|
||||||
|
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
|
||||||
|
h2 = list_orb_reverse(h2)
|
||||||
|
p1 =exc(1,2)
|
||||||
|
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||||
|
p1 = list_orb_reverse(p1)
|
||||||
|
p2 =exc(2,2)
|
||||||
|
if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
|
||||||
|
p2 = list_orb_reverse(p2)
|
||||||
|
do istate = 1, N_st
|
||||||
|
if(beta_beta.or.spin_trace)then
|
||||||
|
big_array(h1,h2,p1,p2,istate) += 0.5d0 * c_1(istate)* phase
|
||||||
|
big_array(h1,h2,p2,p1,istate) -= 0.5d0 * c_1(istate)* phase
|
||||||
|
|
||||||
|
big_array(h2,h1,p2,p1,istate) += 0.5d0 * c_1(istate)* phase
|
||||||
|
big_array(h2,h1,p1,p2,istate) -= 0.5d0 * c_1(istate)* phase
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user