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the alpha/beta single work
This commit is contained in:
Emmanuel Giner
parent
919662ee0b
commit
59aaf3806d
@ -353,7 +353,11 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
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enddo
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if(alpha_beta.or.spin_trace.or.alpha_alpha)then
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! increment the alpha/beta part for single excitations
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!!!! call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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if (nkeys+norb .ge. size(values)) then
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call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
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nkeys = 0
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endif
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call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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! increment the alpha/alpha part for single excitations
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!!!! call orb_range_off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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endif
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@ -445,7 +449,11 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
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enddo
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if(alpha_beta.or.spin_trace.or.beta_beta)then
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! increment the alpha/beta part for single excitations
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!!!! call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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if (nkeys+norb .ge. size(values)) then
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call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
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nkeys = 0
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endif
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call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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! increment the beta /beta part for single excitations
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!!!! call orb_range_off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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endif
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@ -255,124 +255,159 @@
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endif
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end
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! subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,gorb_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) 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,ispin
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! double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
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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
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!
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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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!
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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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!
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! call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
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! call get_single_excitation(det_1,det_2,exc,phase,N_int)
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! if(alpha_beta)then
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! if (exc(0,1,1) == 1) then
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! ! Mono alpha
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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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! 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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! do i = 1, n_occ_ab(2)
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! h2 = occ(i,2)
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! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
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! h2 = list_orb_reverse(h2)
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! big_array(h1,h2,p1,h2) += c_1 * phase
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! enddo
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! else
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! ! Mono beta
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! h1 = exc(1,1,2)
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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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! p1 = exc(1,2,2)
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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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! do i = 1, n_occ_ab(1)
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! h2 = occ(i,1)
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! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
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! h2 = list_orb_reverse(h2)
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! big_array(h2,h1,h2,p1) += c_1 * phase
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! enddo
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! endif
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! else if(spin_trace)then
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! if (exc(0,1,1) == 1) then
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! ! Mono alpha
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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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! 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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! do i = 1, n_occ_ab(2)
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! h2 = occ(i,2)
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! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
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! h2 = list_orb_reverse(h2)
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! big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
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! big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
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! enddo
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! else
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! ! Mono beta
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! h1 = exc(1,1,2)
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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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! p1 = exc(1,2,2)
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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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! do i = 1, n_occ_ab(1)
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! h2 = occ(i,1)
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! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
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! h2 = list_orb_reverse(h2)
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! big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
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! big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
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! enddo
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! endif
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! endif
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! end
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subroutine orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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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) 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) :: ispin,sze_buff
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integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
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integer, intent(in) :: list_orb_reverse(mo_num)
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double precision, intent(in) :: c_1
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double precision, intent(out) :: values(sze_buff)
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integer , intent(out) :: keys(4,sze_buff)
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integer , intent(inout):: nkeys
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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)
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call get_single_excitation(det_1,det_2,exc,phase,N_int)
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if(alpha_beta)then
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if (exc(0,1,1) == 1) then
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! Mono alpha
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h1 = exc(1,1,1)
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if(list_orb_reverse(h1).lt.0)return
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h1 = list_orb_reverse(h1)
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p1 = exc(1,2,1)
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if(list_orb_reverse(p1).lt.0)return
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p1 = list_orb_reverse(p1)
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do i = 1, n_occ_ab(2)
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h2 = occ(i,2)
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if(list_orb_reverse(h2).lt.0)return
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h2 = list_orb_reverse(h2)
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nkeys += 1
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values(nkeys) = c_1 * phase
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keys(1,nkeys) = h1
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keys(2,nkeys) = h2
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keys(3,nkeys) = p1
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keys(4,nkeys) = h2
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enddo
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else
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! Mono beta
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h1 = exc(1,1,2)
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if(list_orb_reverse(h1).lt.0)return
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h1 = list_orb_reverse(h1)
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p1 = exc(1,2,2)
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if(list_orb_reverse(p1).lt.0)return
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p1 = list_orb_reverse(p1)
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do i = 1, n_occ_ab(1)
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h2 = occ(i,1)
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if(list_orb_reverse(h2).lt.0)return
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h2 = list_orb_reverse(h2)
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nkeys += 1
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values(nkeys) = c_1 * phase
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keys(1,nkeys) = h1
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keys(2,nkeys) = h2
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keys(3,nkeys) = p1
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keys(4,nkeys) = h2
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enddo
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endif
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else if(spin_trace)then
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if (exc(0,1,1) == 1) then
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! Mono alpha
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h1 = exc(1,1,1)
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if(list_orb_reverse(h1).lt.0)return
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h1 = list_orb_reverse(h1)
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p1 = exc(1,2,1)
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if(list_orb_reverse(p1).lt.0)return
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p1 = list_orb_reverse(p1)
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do i = 1, n_occ_ab(2)
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h2 = occ(i,2)
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if(list_orb_reverse(h2).lt.0)return
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h2 = list_orb_reverse(h2)
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nkeys += 1
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values(nkeys) = 0.5d0 * c_1 * phase
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keys(1,nkeys) = h1
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keys(2,nkeys) = h2
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keys(3,nkeys) = p1
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keys(4,nkeys) = h2
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nkeys += 1
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values(nkeys) = 0.5d0 * c_1 * phase
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keys(1,nkeys) = h2
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keys(2,nkeys) = h1
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keys(3,nkeys) = h2
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keys(4,nkeys) = p1
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enddo
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else
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! Mono beta
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h1 = exc(1,1,2)
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if(list_orb_reverse(h1).lt.0)return
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h1 = list_orb_reverse(h1)
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p1 = exc(1,2,2)
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if(list_orb_reverse(p1).lt.0)return
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p1 = list_orb_reverse(p1)
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!print*,'****************'
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!print*,'****************'
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!print*,'h1,p1',h1,p1
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do i = 1, n_occ_ab(1)
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h2 = occ(i,1)
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if(list_orb_reverse(h2).lt.0)return
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h2 = list_orb_reverse(h2)
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! print*,'h2 = ',h2
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nkeys += 1
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values(nkeys) = 0.5d0 * c_1 * phase
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keys(1,nkeys) = h1
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keys(2,nkeys) = h2
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keys(3,nkeys) = p1
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keys(4,nkeys) = h2
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nkeys += 1
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values(nkeys) = 0.5d0 * c_1 * phase
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keys(1,nkeys) = h2
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keys(2,nkeys) = h1
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keys(3,nkeys) = h2
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keys(4,nkeys) = p1
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enddo
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endif
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endif
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end
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! subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,gorb_bitmask,list_orb_reverse,ispin)
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! BEGIN_DOC
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