mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
two rdm seems to work with buffer, ready for openmp
This commit is contained in:
Emmanuel Giner
parent
59aaf3806d
commit
887afe97b4
@ -322,6 +322,7 @@ END_PROVIDER
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enddo
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enddo
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print *, 'Active MOs:'
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print *, 'Active MOs:'
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print *, list_act(1:n_act_orb)
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print *, list_act(1:n_act_orb)
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print*, list_act_reverse(1:n_act_orb)
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END_PROVIDER
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END_PROVIDER
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@ -31,6 +31,7 @@ subroutine orb_range_two_rdm_state_av(big_array,dim1,norb,list_orb,list_orb_reve
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size(u_t, 1), &
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size(u_t, 1), &
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N_det, N_st)
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N_det, N_st)
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call orb_range_two_rdm_state_av_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
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call orb_range_two_rdm_state_av_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
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deallocate(u_t)
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deallocate(u_t)
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@ -135,6 +136,7 @@ subroutine orb_range_two_rdm_state_av_work_$N_int(big_array,dim1,norb,list_orb,l
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stop
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stop
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endif
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endif
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PROVIDE N_int
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PROVIDE N_int
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call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
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call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
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@ -145,7 +145,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
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PROVIDE N_int
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PROVIDE N_int
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call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
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call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
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sze_buff = norb ** 3
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sze_buff = norb ** 3 + 6 * norb
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list_orb_reverse = -1000
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list_orb_reverse = -1000
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do i = 1, norb
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do i = 1, norb
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list_orb_reverse(list_orb(i)) = i
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list_orb_reverse(list_orb(i)) = i
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@ -353,13 +353,17 @@ 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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enddo
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if(alpha_beta.or.spin_trace.or.alpha_alpha)then
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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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! increment the alpha/beta part for single excitations
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if (nkeys+norb .ge. size(values)) then
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if (nkeys+ 2 * 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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call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
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nkeys = 0
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nkeys = 0
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endif
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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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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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! 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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if (nkeys+2 * 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_aa_dm_buffer(tmp_det,tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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endif
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endif
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enddo
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enddo
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@ -382,7 +386,11 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
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c_2(l) = u_t(l,k_a)
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c_2(l) = u_t(l,k_a)
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c_average += c_1(l) * c_2(l) * state_weights(l)
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c_average += c_1(l) * c_2(l) * state_weights(l)
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enddo
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enddo
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!!!! call orb_range_off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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if (nkeys+4 .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_double_to_two_rdm_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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enddo
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enddo
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endif
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endif
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@ -455,7 +463,11 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
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endif
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endif
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call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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! increment the beta /beta part for single excitations
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! increment the beta /beta part for single excitations
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!!!! call orb_range_off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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if (nkeys+norb .ge. size(values)) then
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call update_keys_values(keys,values,size(values),nkeys,dim1,big_array)
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nkeys = 0
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endif
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call orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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endif
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endif
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enddo
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enddo
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@ -477,7 +489,12 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
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c_2(l) = u_t(l,k_a)
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c_2(l) = u_t(l,k_a)
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c_average += c_1(l) * c_2(l) * state_weights(l)
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c_average += c_1(l) * c_2(l) * state_weights(l)
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enddo
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enddo
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!!!! call orb_range_off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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! call orb_range_off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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if (nkeys+4 .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_double_to_two_rdm_bb_dm_buffer(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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ASSERT (l_a <= N_det)
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ASSERT (l_a <= N_det)
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enddo
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enddo
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@ -13,7 +13,7 @@
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double precision, intent(in) :: c_1
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double precision, intent(in) :: c_1
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integer :: occ(N_int*bit_kind_size,2)
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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 :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate
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integer :: i,j,h1,h2
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call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
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call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
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do i = 1, n_occ_ab(1)
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do i = 1, n_occ_ab(1)
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h1 = occ(i,1)
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h1 = occ(i,1)
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@ -53,7 +53,7 @@
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integer :: occ(N_int*bit_kind_size,2)
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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 :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate
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integer :: i,j,h1,h2
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integer(bit_kind) :: det_1_act(N_int,2)
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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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logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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do i = 1, N_int
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do i = 1, N_int
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@ -193,7 +193,7 @@
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integer(bit_kind), intent(in) :: orb_bitmask(N_int)
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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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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(in) :: c_1
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integer :: i,j,h1,h2,p1,p2,istate
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integer :: i,j,h1,h2,p1,p2
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integer :: exc(0:2,2,2)
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integer :: exc(0:2,2,2)
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double precision :: phase
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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 :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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@ -278,7 +278,7 @@
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integer :: occ(N_int*bit_kind_size,2)
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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 :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate,p1
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integer :: i,j,h1,h2,p1
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integer :: exc(0:2,2,2)
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integer :: exc(0:2,2,2)
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double precision :: phase
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double precision :: phase
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@ -397,7 +397,7 @@
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integer :: occ(N_int*bit_kind_size,2)
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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 :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate,p1
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integer :: i,j,h1,h2,p1
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integer :: exc(0:2,2,2)
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integer :: exc(0:2,2,2)
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double precision :: phase
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double precision :: phase
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@ -477,7 +477,7 @@
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integer :: occ(N_int*bit_kind_size,2)
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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 :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate,p1
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integer :: i,j,h1,h2,p1
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integer :: exc(0:2,2,2)
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integer :: exc(0:2,2,2)
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double precision :: phase
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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 :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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@ -510,7 +510,6 @@
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p1 = exc(1,2,2)
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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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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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p1 = list_orb_reverse(p1)
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do istate = 1, N_states
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do i = 1, n_occ_ab(2)
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do i = 1, n_occ_ab(2)
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h2 = occ(i,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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if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
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@ -521,7 +520,6 @@
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big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
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big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
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big_array(h2,h1,p1,h2) -= 0.5d0 * c_1 * phase
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big_array(h2,h1,p1,h2) -= 0.5d0 * c_1 * phase
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enddo
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enddo
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enddo
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endif
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endif
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endif
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endif
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end
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end
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@ -557,7 +555,7 @@
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integer, intent(in) :: list_orb_reverse(mo_num)
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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(in) :: c_1
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integer :: i,j,h1,h2,p1,p2,istate
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integer :: i,j,h1,h2,p1,p2
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integer :: exc(0:2,2)
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integer :: exc(0:2,2)
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double precision :: phase
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double precision :: phase
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@ -590,13 +588,11 @@
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if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
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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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p2 = list_orb_reverse(p2)
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if(alpha_alpha.or.spin_trace)then
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if(alpha_alpha.or.spin_trace)then
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do istate = 1, N_states
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big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
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big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
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big_array(h1,h2,p2,p1) -= 0.5d0 * c_1 * phase
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big_array(h1,h2,p2,p1) -= 0.5d0 * c_1 * phase
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big_array(h2,h1,p2,p1) += 0.5d0 * c_1 * phase
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big_array(h2,h1,p2,p1) += 0.5d0 * c_1 * phase
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big_array(h2,h1,p1,p2) -= 0.5d0 * c_1 * phase
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big_array(h2,h1,p1,p2) -= 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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end
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@ -631,7 +627,7 @@
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integer, intent(in) :: list_orb_reverse(mo_num)
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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(in) :: c_1
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integer :: i,j,h1,h2,p1,p2,istate
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integer :: i,j,h1,h2,p1,p2
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integer :: exc(0:2,2)
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integer :: exc(0:2,2)
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double precision :: phase
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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 :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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@ -26,7 +26,7 @@
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integer :: occ(N_int*bit_kind_size,2)
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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 :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate
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integer :: i,j,h1,h2
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integer(bit_kind) :: det_1_act(N_int,2)
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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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logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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do i = 1, N_int
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do i = 1, N_int
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@ -201,7 +201,7 @@
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double precision, intent(out) :: values(sze_buff)
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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(out) :: keys(4,sze_buff)
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integer , intent(inout):: nkeys
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integer , intent(inout):: nkeys
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integer :: i,j,h1,h2,p1,p2,istate
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integer :: i,j,h1,h2,p1,p2
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integer :: exc(0:2,2,2)
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integer :: exc(0:2,2,2)
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double precision :: phase
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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 :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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@ -288,7 +288,7 @@
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integer :: occ(N_int*bit_kind_size,2)
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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 :: n_occ_ab(2)
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integer :: i,j,h1,h2,istate,p1
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integer :: i,j,h1,h2,p1
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integer :: exc(0:2,2,2)
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integer :: exc(0:2,2,2)
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double precision :: phase
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double precision :: phase
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@ -409,310 +409,399 @@
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endif
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endif
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end
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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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subroutine orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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! BEGIN_DOC
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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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! 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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!
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!! a given couple of determinant det_1, det_2 being a ALPHA SINGLE excitation with respect to one another
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! a given couple of determinant det_1, det_2 being a ALPHA SINGLE excitation with respect to one another
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!!
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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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! 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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!
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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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! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
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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
|
! 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 determines which spin-spin component of the two-rdm you will update
|
||||||
!!
|
!
|
||||||
!! ispin == 1 :: alpha/ alpha
|
! ispin == 1 :: alpha/ alpha
|
||||||
!! ispin == 2 :: beta / beta
|
! ispin == 2 :: beta / beta
|
||||||
!! ispin == 3 :: alpha/ beta
|
! ispin == 3 :: alpha/ beta
|
||||||
!! ispin == 4 :: spin traced <=> total two-rdm
|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
!!
|
!
|
||||||
!! here, only ispin == 1 or 4 will do something
|
! here, only ispin == 1 or 4 will do something
|
||||||
! END_DOC
|
END_DOC
|
||||||
! use bitmasks
|
use bitmasks
|
||||||
! implicit none
|
implicit none
|
||||||
! integer, intent(in) :: dim1,ispin
|
integer, intent(in) :: ispin,sze_buff
|
||||||
! double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||||
! integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||||
! integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
double precision, intent(in) :: c_1
|
||||||
! integer, intent(in) :: list_orb_reverse(mo_num)
|
double precision, intent(out) :: values(sze_buff)
|
||||||
! double precision, intent(in) :: c_1
|
integer , intent(out) :: keys(4,sze_buff)
|
||||||
!
|
integer , intent(inout):: nkeys
|
||||||
! 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 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) += 0.5d0 * c_1 * phase
|
|
||||||
! big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
|
|
||||||
!
|
|
||||||
! big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
|
|
||||||
! big_array(h2,h1,p1,h2) -= 0.5d0 * c_1 * phase
|
|
||||||
! enddo
|
|
||||||
! else
|
|
||||||
! return
|
|
||||||
! endif
|
|
||||||
! endif
|
|
||||||
! end
|
|
||||||
|
|
||||||
! subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,gorb_bitmask,list_orb_reverse,ispin)
|
integer :: occ(N_int*bit_kind_size,2)
|
||||||
! use bitmasks
|
integer :: n_occ_ab(2)
|
||||||
! BEGIN_DOC
|
integer :: i,j,h1,h2,p1
|
||||||
!! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
integer :: exc(0:2,2,2)
|
||||||
!!
|
double precision :: phase
|
||||||
!! a given couple of determinant det_1, det_2 being a BETA SINGLE excitation with respect to one another
|
|
||||||
!!
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||||
!! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
logical :: is_integer_in_string
|
||||||
!!
|
alpha_alpha = .False.
|
||||||
!! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
beta_beta = .False.
|
||||||
!!
|
alpha_beta = .False.
|
||||||
!! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
spin_trace = .False.
|
||||||
!!
|
if( ispin == 1)then
|
||||||
!! ispin determines which spin-spin component of the two-rdm you will update
|
alpha_alpha = .True.
|
||||||
!!
|
else if(ispin == 2)then
|
||||||
!! ispin == 1 :: alpha/ alpha
|
beta_beta = .True.
|
||||||
!! ispin == 2 :: beta / beta
|
else if(ispin == 3)then
|
||||||
!! ispin == 3 :: alpha/ beta
|
alpha_beta = .True.
|
||||||
!! ispin == 4 :: spin traced <=> total two-rdm
|
else if(ispin == 4)then
|
||||||
!!
|
spin_trace = .True.
|
||||||
!! here, only ispin == 2 or 4 will do something
|
endif
|
||||||
! END_DOC
|
|
||||||
! implicit none
|
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||||
! integer, intent(in) :: dim1,ispin
|
call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
||||||
! double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
if(alpha_alpha.or.spin_trace)then
|
||||||
! integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
if (exc(0,1,1) == 1) then
|
||||||
! integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
! Mono alpha
|
||||||
! integer, intent(in) :: list_orb_reverse(mo_num)
|
h1 = exc(1,1,1)
|
||||||
! double precision, intent(in) :: c_1
|
if(list_orb_reverse(h1).lt.0)return
|
||||||
!
|
h1 = list_orb_reverse(h1)
|
||||||
!
|
p1 = exc(1,2,1)
|
||||||
! integer :: occ(N_int*bit_kind_size,2)
|
if(list_orb_reverse(p1).lt.0)return
|
||||||
! integer :: n_occ_ab(2)
|
p1 = list_orb_reverse(p1)
|
||||||
! integer :: i,j,h1,h2,istate,p1
|
do i = 1, n_occ_ab(1)
|
||||||
! integer :: exc(0:2,2,2)
|
h2 = occ(i,1)
|
||||||
! double precision :: phase
|
if(list_orb_reverse(h2).lt.0)return
|
||||||
! logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
h2 = list_orb_reverse(h2)
|
||||||
! logical :: is_integer_in_string
|
|
||||||
! alpha_alpha = .False.
|
nkeys += 1
|
||||||
! beta_beta = .False.
|
values(nkeys) = 0.5d0 * c_1 * phase
|
||||||
! alpha_beta = .False.
|
keys(1,nkeys) = h1
|
||||||
! spin_trace = .False.
|
keys(2,nkeys) = h2
|
||||||
! if( ispin == 1)then
|
keys(3,nkeys) = p1
|
||||||
! alpha_alpha = .True.
|
keys(4,nkeys) = h2
|
||||||
! else if(ispin == 2)then
|
|
||||||
! beta_beta = .True.
|
nkeys += 1
|
||||||
! else if(ispin == 3)then
|
values(nkeys) = - 0.5d0 * c_1 * phase
|
||||||
! alpha_beta = .True.
|
keys(1,nkeys) = h1
|
||||||
! else if(ispin == 4)then
|
keys(2,nkeys) = h2
|
||||||
! spin_trace = .True.
|
keys(3,nkeys) = h2
|
||||||
! endif
|
keys(4,nkeys) = p1
|
||||||
!
|
|
||||||
!
|
nkeys += 1
|
||||||
! call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
values(nkeys) = 0.5d0 * c_1 * phase
|
||||||
! call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
keys(1,nkeys) = h2
|
||||||
! if(beta_beta.or.spin_trace)then
|
keys(2,nkeys) = h1
|
||||||
! if (exc(0,1,1) == 1) then
|
keys(3,nkeys) = h2
|
||||||
! return
|
keys(4,nkeys) = p1
|
||||||
! else
|
|
||||||
! ! Mono beta
|
nkeys += 1
|
||||||
! h1 = exc(1,1,2)
|
values(nkeys) = - 0.5d0 * c_1 * phase
|
||||||
! if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
keys(1,nkeys) = h2
|
||||||
! h1 = list_orb_reverse(h1)
|
keys(2,nkeys) = h1
|
||||||
! p1 = exc(1,2,2)
|
keys(3,nkeys) = p1
|
||||||
! if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
keys(4,nkeys) = h2
|
||||||
! p1 = list_orb_reverse(p1)
|
enddo
|
||||||
! do istate = 1, N_states
|
else
|
||||||
! do i = 1, n_occ_ab(2)
|
return
|
||||||
! h2 = occ(i,2)
|
endif
|
||||||
! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
endif
|
||||||
! h2 = list_orb_reverse(h2)
|
end
|
||||||
! big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
|
|
||||||
! big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
|
subroutine orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||||
!
|
use bitmasks
|
||||||
! big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
|
BEGIN_DOC
|
||||||
! big_array(h2,h1,p1,h2) -= 0.5d0 * c_1 * phase
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||||
! enddo
|
!
|
||||||
! enddo
|
! a given couple of determinant det_1, det_2 being a BETA SINGLE excitation with respect to one another
|
||||||
! endif
|
!
|
||||||
! endif
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
! end
|
!
|
||||||
|
! big_array(dim1,dim1,dim1,dim1) 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) :: ispin,sze_buff
|
||||||
|
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||||
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||||
|
double precision, intent(in) :: c_1
|
||||||
|
double precision, intent(out) :: values(sze_buff)
|
||||||
|
integer , intent(out) :: keys(4,sze_buff)
|
||||||
|
integer , intent(inout):: nkeys
|
||||||
|
|
||||||
|
integer :: occ(N_int*bit_kind_size,2)
|
||||||
|
integer :: n_occ_ab(2)
|
||||||
|
integer :: i,j,h1,h2,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
|
||||||
|
|
||||||
|
|
||||||
! subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,gorb_bitmask,list_orb_reverse,ispin)
|
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||||
! use bitmasks
|
call get_single_excitation(det_1,det_2,exc,phase,N_int)
|
||||||
! BEGIN_DOC
|
if(beta_beta.or.spin_trace)then
|
||||||
!! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
if (exc(0,1,1) == 1) then
|
||||||
!!
|
return
|
||||||
!! a given couple of determinant det_1, det_2 being a ALPHA/ALPHA DOUBLE excitation with respect to one another
|
else
|
||||||
!!
|
! Mono beta
|
||||||
!! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
h1 = exc(1,1,2)
|
||||||
!!
|
if(list_orb_reverse(h1).lt.0)return
|
||||||
!! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
h1 = list_orb_reverse(h1)
|
||||||
!!
|
p1 = exc(1,2,2)
|
||||||
!! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
if(list_orb_reverse(p1).lt.0)return
|
||||||
!!
|
p1 = list_orb_reverse(p1)
|
||||||
!! ispin determines which spin-spin component of the two-rdm you will update
|
do i = 1, n_occ_ab(2)
|
||||||
!!
|
h2 = occ(i,2)
|
||||||
!! ispin == 1 :: alpha/ alpha
|
if(list_orb_reverse(h2).lt.0)return
|
||||||
!! ispin == 2 :: beta / beta
|
h2 = list_orb_reverse(h2)
|
||||||
!! ispin == 3 :: alpha/ beta
|
nkeys += 1
|
||||||
!! ispin == 4 :: spin traced <=> total two-rdm
|
values(nkeys) = 0.5d0 * c_1 * phase
|
||||||
!!
|
keys(1,nkeys) = h1
|
||||||
!! here, only ispin == 1 or 4 will do something
|
keys(2,nkeys) = h2
|
||||||
! END_DOC
|
keys(3,nkeys) = p1
|
||||||
! implicit none
|
keys(4,nkeys) = h2
|
||||||
! integer, intent(in) :: dim1,ispin
|
|
||||||
! double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
|
||||||
! 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
|
|
||||||
!
|
|
||||||
! 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_states
|
|
||||||
! big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
|
|
||||||
! big_array(h1,h2,p2,p1) -= 0.5d0 * c_1 * phase
|
|
||||||
!
|
|
||||||
! big_array(h2,h1,p2,p1) += 0.5d0 * c_1 * phase
|
|
||||||
! big_array(h2,h1,p1,p2) -= 0.5d0 * c_1 * phase
|
|
||||||
! enddo
|
|
||||||
! endif
|
|
||||||
! end
|
|
||||||
|
|
||||||
! subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm(det_1,det_2,c_1,gorb_bitmask,list_orb_reverse,ispin)
|
nkeys += 1
|
||||||
! use bitmasks
|
values(nkeys) = - 0.5d0 * c_1 * phase
|
||||||
! BEGIN_DOC
|
keys(1,nkeys) = h1
|
||||||
!! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
keys(2,nkeys) = h2
|
||||||
!!
|
keys(3,nkeys) = h2
|
||||||
!! a given couple of determinant det_1, det_2 being a BETA /BETA DOUBLE excitation with respect to one another
|
keys(4,nkeys) = p1
|
||||||
!!
|
|
||||||
!! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
nkeys += 1
|
||||||
!!
|
values(nkeys) = 0.5d0 * c_1 * phase
|
||||||
!! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
keys(1,nkeys) = h2
|
||||||
!!
|
keys(2,nkeys) = h1
|
||||||
!! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
keys(3,nkeys) = h2
|
||||||
!!
|
keys(4,nkeys) = p1
|
||||||
!! ispin determines which spin-spin component of the two-rdm you will update
|
|
||||||
!!
|
nkeys += 1
|
||||||
!! ispin == 1 :: alpha/ alpha
|
values(nkeys) = - 0.5d0 * c_1 * phase
|
||||||
!! ispin == 2 :: beta / beta
|
keys(1,nkeys) = h2
|
||||||
!! ispin == 3 :: alpha/ beta
|
keys(2,nkeys) = h1
|
||||||
!! ispin == 4 :: spin traced <=> total two-rdm
|
keys(3,nkeys) = p1
|
||||||
!!
|
keys(4,nkeys) = h2
|
||||||
!! here, only ispin == 2 or 4 will do something
|
enddo
|
||||||
! END_DOC
|
endif
|
||||||
! implicit none
|
endif
|
||||||
!
|
end
|
||||||
! integer, intent(in) :: dim1,ispin
|
|
||||||
! double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
|
||||||
! integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
|
subroutine orb_range_off_diag_double_to_two_rdm_aa_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||||
! integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
use bitmasks
|
||||||
! integer, intent(in) :: list_orb_reverse(mo_num)
|
BEGIN_DOC
|
||||||
! double precision, intent(in) :: c_1
|
! routine that update the OFF DIAGONAL PART of the two body rdms in a specific range of orbitals for
|
||||||
!
|
!
|
||||||
! integer :: i,j,h1,h2,p1,p2,istate
|
! a given couple of determinant det_1, det_2 being a ALPHA/ALPHA DOUBLE excitation with respect to one another
|
||||||
! integer :: exc(0:2,2)
|
!
|
||||||
! double precision :: phase
|
! c_1 is supposed to be a scalar quantity, such as state averaged coef of the determinant det_1
|
||||||
! logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
!
|
||||||
! logical :: is_integer_in_string
|
! big_array(dim1,dim1,dim1,dim1) is the two-body rdm to be updated in physicist notation
|
||||||
! alpha_alpha = .False.
|
!
|
||||||
! beta_beta = .False.
|
! orb_bitmask(N_int) is the bitmask for the orbital range, list_orb_reverse(mo_num) is the inverse range of orbitals
|
||||||
! alpha_beta = .False.
|
!
|
||||||
! spin_trace = .False.
|
! ispin determines which spin-spin component of the two-rdm you will update
|
||||||
! if( ispin == 1)then
|
!
|
||||||
! alpha_alpha = .True.
|
! ispin == 1 :: alpha/ alpha
|
||||||
! else if(ispin == 2)then
|
! ispin == 2 :: beta / beta
|
||||||
! beta_beta = .True.
|
! ispin == 3 :: alpha/ beta
|
||||||
! else if(ispin == 3)then
|
! ispin == 4 :: spin traced <=> total two-rdm
|
||||||
! alpha_beta = .True.
|
!
|
||||||
! else if(ispin == 4)then
|
! here, only ispin == 1 or 4 will do something
|
||||||
! spin_trace = .True.
|
END_DOC
|
||||||
! endif
|
implicit none
|
||||||
!
|
integer, intent(in) :: ispin,sze_buff
|
||||||
! call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||||
! h1 =exc(1,1)
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||||
! if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
double precision, intent(in) :: c_1
|
||||||
! h1 = list_orb_reverse(h1)
|
double precision, intent(out) :: values(sze_buff)
|
||||||
! h2 =exc(2,1)
|
integer , intent(out) :: keys(4,sze_buff)
|
||||||
! if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
|
integer , intent(inout):: nkeys
|
||||||
! h2 = list_orb_reverse(h2)
|
|
||||||
! p1 =exc(1,2)
|
|
||||||
! if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
integer :: i,j,h1,h2,p1,p2
|
||||||
! p1 = list_orb_reverse(p1)
|
integer :: exc(0:2,2)
|
||||||
! p2 =exc(2,2)
|
double precision :: phase
|
||||||
! if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
|
|
||||||
! p2 = list_orb_reverse(p2)
|
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||||
! if(beta_beta.or.spin_trace)then
|
logical :: is_integer_in_string
|
||||||
! big_array(h1,h2,p1,p2) += 0.5d0 * c_1* phase
|
alpha_alpha = .False.
|
||||||
! big_array(h1,h2,p2,p1) -= 0.5d0 * c_1* phase
|
beta_beta = .False.
|
||||||
!
|
alpha_beta = .False.
|
||||||
! big_array(h2,h1,p2,p1) += 0.5d0 * c_1* phase
|
spin_trace = .False.
|
||||||
! big_array(h2,h1,p1,p2) -= 0.5d0 * c_1* phase
|
if( ispin == 1)then
|
||||||
! endif
|
alpha_alpha = .True.
|
||||||
! end
|
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(list_orb_reverse(h1).lt.0)return
|
||||||
|
h1 = list_orb_reverse(h1)
|
||||||
|
h2 =exc(2,1)
|
||||||
|
if(list_orb_reverse(h2).lt.0)return
|
||||||
|
h2 = list_orb_reverse(h2)
|
||||||
|
p1 =exc(1,2)
|
||||||
|
if(list_orb_reverse(p1).lt.0)return
|
||||||
|
p1 = list_orb_reverse(p1)
|
||||||
|
p2 =exc(2,2)
|
||||||
|
if(list_orb_reverse(p2).lt.0)return
|
||||||
|
p2 = list_orb_reverse(p2)
|
||||||
|
if(alpha_alpha.or.spin_trace)then
|
||||||
|
nkeys += 1
|
||||||
|
values(nkeys) = 0.5d0 * c_1 * phase
|
||||||
|
keys(1,nkeys) = h1
|
||||||
|
keys(2,nkeys) = h2
|
||||||
|
keys(3,nkeys) = p1
|
||||||
|
keys(4,nkeys) = p2
|
||||||
|
|
||||||
|
nkeys += 1
|
||||||
|
values(nkeys) = - 0.5d0 * c_1 * phase
|
||||||
|
keys(1,nkeys) = h1
|
||||||
|
keys(2,nkeys) = h2
|
||||||
|
keys(3,nkeys) = p2
|
||||||
|
keys(4,nkeys) = p1
|
||||||
|
|
||||||
|
nkeys += 1
|
||||||
|
values(nkeys) = 0.5d0 * c_1 * phase
|
||||||
|
keys(1,nkeys) = h2
|
||||||
|
keys(2,nkeys) = h1
|
||||||
|
keys(3,nkeys) = p2
|
||||||
|
keys(4,nkeys) = p1
|
||||||
|
|
||||||
|
nkeys += 1
|
||||||
|
values(nkeys) = - 0.5d0 * c_1 * phase
|
||||||
|
keys(1,nkeys) = h2
|
||||||
|
keys(2,nkeys) = h1
|
||||||
|
keys(3,nkeys) = p1
|
||||||
|
keys(4,nkeys) = p2
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine orb_range_off_diag_double_to_two_rdm_bb_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||||
|
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) 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) :: ispin,sze_buff
|
||||||
|
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||||
|
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||||
|
double precision, intent(in) :: c_1
|
||||||
|
double precision, intent(out) :: values(sze_buff)
|
||||||
|
integer , intent(out) :: keys(4,sze_buff)
|
||||||
|
integer , intent(inout):: nkeys
|
||||||
|
|
||||||
|
integer :: i,j,h1,h2,p1,p2
|
||||||
|
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(list_orb_reverse(h1).lt.0)return
|
||||||
|
h1 = list_orb_reverse(h1)
|
||||||
|
h2 =exc(2,1)
|
||||||
|
if(list_orb_reverse(h2).lt.0)return
|
||||||
|
h2 = list_orb_reverse(h2)
|
||||||
|
p1 =exc(1,2)
|
||||||
|
if(list_orb_reverse(p1).lt.0)return
|
||||||
|
p1 = list_orb_reverse(p1)
|
||||||
|
p2 =exc(2,2)
|
||||||
|
if(list_orb_reverse(p2).lt.0)return
|
||||||
|
p2 = list_orb_reverse(p2)
|
||||||
|
if(beta_beta.or.spin_trace)then
|
||||||
|
nkeys += 1
|
||||||
|
values(nkeys) = 0.5d0 * c_1 * phase
|
||||||
|
keys(1,nkeys) = h1
|
||||||
|
keys(2,nkeys) = h2
|
||||||
|
keys(3,nkeys) = p1
|
||||||
|
keys(4,nkeys) = p2
|
||||||
|
|
||||||
|
nkeys += 1
|
||||||
|
values(nkeys) = - 0.5d0 * c_1 * phase
|
||||||
|
keys(1,nkeys) = h1
|
||||||
|
keys(2,nkeys) = h2
|
||||||
|
keys(3,nkeys) = p2
|
||||||
|
keys(4,nkeys) = p1
|
||||||
|
|
||||||
|
nkeys += 1
|
||||||
|
values(nkeys) = 0.5d0 * c_1 * phase
|
||||||
|
keys(1,nkeys) = h2
|
||||||
|
keys(2,nkeys) = h1
|
||||||
|
keys(3,nkeys) = p2
|
||||||
|
keys(4,nkeys) = p1
|
||||||
|
|
||||||
|
nkeys += 1
|
||||||
|
values(nkeys) = - 0.5d0 * c_1 * phase
|
||||||
|
keys(1,nkeys) = h2
|
||||||
|
keys(2,nkeys) = h1
|
||||||
|
keys(3,nkeys) = p1
|
||||||
|
keys(4,nkeys) = p2
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user