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alpha alpha 2rdm work for openmp
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parent
068c3fa027
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27ab9ed2d7
@ -42,25 +42,28 @@ subroutine routine_active_only
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vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
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rdmab_omp = state_av_act_two_rdm_alpha_beta_mo(l,k,j,i)
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rdmbb_omp = state_av_act_two_rdm_beta_beta_mo(l,k,j,i)
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rdmaa_omp = state_av_act_two_rdm_alpha_alpha_mo(l,k,j,i)
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rdmtot_omp = state_av_act_two_rdm_spin_trace_mo(l,k,j,i)
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! rdmab_omp = state_av_act_two_rdm_alpha_beta_mo(l,k,j,i)
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! rdmbb_omp = state_av_act_two_rdm_beta_beta_mo(l,k,j,i)
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! rdmaa_omp = state_av_act_two_rdm_alpha_alpha_mo(l,k,j,i)
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! rdmtot_omp = state_av_act_two_rdm_spin_trace_mo(l,k,j,i)
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rdmab_omp = all_states_openmp_act_two_rdm_alpha_beta_mo(l,k,j,i,istate)
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rdmaa_omp = all_states_openmp_act_two_rdm_alpha_alpha_mo(l,k,j,i,istate)
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rdmaa = all_states_act_two_rdm_alpha_alpha_mo(l,k,j,i,istate)
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rdmbb = all_states_act_two_rdm_beta_beta_mo(l,k,j,i,istate)
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! rdmbb = all_states_act_two_rdm_beta_beta_mo(l,k,j,i,istate)
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rdmab = all_states_act_two_rdm_alpha_beta_mo(l,k,j,i,istate)
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rdmtot = all_states_act_two_rdm_spin_trace_mo(l,k,j,i,istate)
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! rdmtot = all_states_act_two_rdm_spin_trace_mo(l,k,j,i,istate)
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accu_ab_omp += vijkl * rdmab_omp
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accu_bb_omp += vijkl * rdmbb_omp
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accu_aa_omp += vijkl * rdmaa_omp
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accu_tot_omp += vijkl * rdmtot_omp
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! accu_tot_omp += vijkl * rdmtot_omp
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accu_ab(istate) += vijkl * rdmab
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accu_aa(istate) += vijkl * rdmaa
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accu_bb(istate) += vijkl * rdmbb
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accu_tot(istate) += vijkl * rdmtot
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! accu_bb(istate) += vijkl * rdmbb
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! accu_tot(istate) += vijkl * rdmtot
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enddo
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enddo
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enddo
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@ -69,14 +72,14 @@ subroutine routine_active_only
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print*,'Active space only energy '
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print*,'accu_aa(istate) = ',accu_aa(istate)
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print*,'accu_aa_omp = ',accu_aa_omp
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print*,'accu_bb(istate) = ',accu_bb(istate)
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print*,'accu_bb_omp = ',accu_bb_omp
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! print*,'accu_bb(istate) = ',accu_bb(istate)
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! print*,'accu_bb_omp = ',accu_bb_omp
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print*,'accu_ab(istate) = ',accu_ab(istate)
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print*,'accu_ab_omp = ',accu_ab_omp
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print*,''
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print*,'sum (istate) = ',accu_aa(istate) + accu_bb(istate) + accu_ab(istate)
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print*,'accu_tot(istate) = ',accu_tot(istate)
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print*,'accu_tot_omp = ',accu_tot_omp
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! print*,'sum (istate) = ',accu_aa(istate) + accu_bb(istate) + accu_ab(istate)
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! print*,'accu_tot(istate) = ',accu_tot(istate)
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! print*,'accu_tot_omp = ',accu_tot_omp
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print*,'psi_energy_two_e(istate) = ',psi_energy_two_e(istate)
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enddo
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1
src/two_rdm_routines/NEED
Normal file
1
src/two_rdm_routines/NEED
Normal file
@ -0,0 +1 @@
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davidson_undressed
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575
src/two_rdm_routines/all_states_david_openmp.irp.f
Normal file
575
src/two_rdm_routines/all_states_david_openmp.irp.f
Normal file
@ -0,0 +1,575 @@
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subroutine orb_range_two_rdm_all_states_openmp_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sze)
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use bitmasks
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implicit none
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BEGIN_DOC
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! if ispin == 1 :: alpha/alpha 2rdm
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! == 2 :: beta /beta 2rdm
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! == 3 :: alpha/beta 2rdm
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! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
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!
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! Assumes that the determinants are in psi_det
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!
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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integer, intent(in) :: N_st,sze
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integer, intent(in) :: dim1,norb,list_orb(norb),ispin
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
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double precision, intent(in) :: u_0(sze,N_st)
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integer :: k
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double precision, allocatable :: u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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allocate(u_t(N_st,N_det))
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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
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enddo
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call dtranspose( &
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u_0, &
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size(u_0, 1), &
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u_t, &
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size(u_t, 1), &
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N_det, N_st)
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call orb_range_two_rdm_all_states_openmp_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,1,N_det,0,1)
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deallocate(u_t)
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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
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enddo
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end
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subroutine orb_range_two_rdm_all_states_openmp_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes two-rdm
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!
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! Default should be 1,N_det,0,1
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END_DOC
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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integer, intent(in) :: dim1,norb,list_orb(norb),ispin
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
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double precision, intent(in) :: u_t(N_st,N_det)
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integer :: k
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PROVIDE N_int
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select case (N_int)
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case (1)
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call orb_range_two_rdm_all_states_openmp_openmp_work_1(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case (2)
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call orb_range_two_rdm_all_states_openmp_openmp_work_2(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case (3)
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call orb_range_two_rdm_all_states_openmp_openmp_work_3(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case (4)
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call orb_range_two_rdm_all_states_openmp_openmp_work_4(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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case default
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call orb_range_two_rdm_all_states_openmp_openmp_work_N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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end select
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end
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BEGIN_TEMPLATE
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subroutine orb_range_two_rdm_all_states_openmp_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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use bitmasks
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use omp_lib
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implicit none
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BEGIN_DOC
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! Computes the two rdm for the N_st vectors |u_t>
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! if ispin == 1 :: alpha/alpha 2rdm
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! == 2 :: beta /beta 2rdm
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! == 3 :: alpha/beta 2rdm
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! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
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! The 2rdm will be computed only on the list of orbitals list_orb, which contains norb
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! Default should be 1,N_det,0,1 for istart,iend,ishift,istep
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END_DOC
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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double precision, intent(in) :: u_t(N_st,N_det)
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integer, intent(in) :: dim1,norb,list_orb(norb),ispin
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
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integer(omp_lock_kind) :: lock_2rdm
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integer :: i,j,k,l
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integer :: k_a, k_b, l_a, l_b
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integer :: krow, kcol
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integer :: lrow, lcol
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integer(bit_kind) :: spindet($N_int)
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integer(bit_kind) :: tmp_det($N_int,2)
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integer(bit_kind) :: tmp_det2($N_int,2)
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integer(bit_kind) :: tmp_det3($N_int,2)
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integer(bit_kind), allocatable :: buffer(:,:)
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integer :: n_doubles
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integer, allocatable :: doubles(:)
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integer, allocatable :: singles_a(:)
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integer, allocatable :: singles_b(:)
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integer, allocatable :: idx(:), idx0(:)
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integer :: maxab, n_singles_a, n_singles_b, kcol_prev
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logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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integer(bit_kind) :: orb_bitmask($N_int)
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integer :: list_orb_reverse(mo_num)
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integer, allocatable :: keys(:,:)
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double precision, allocatable :: values(:,:)
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integer :: nkeys,sze_buff
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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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else
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print*,'Wrong parameter for ispin in general_two_rdm_state_av_openmp_work'
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print*,'ispin = ',ispin
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stop
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endif
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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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sze_buff = 6 * norb
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list_orb_reverse = -1000
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do i = 1, norb
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list_orb_reverse(list_orb(i)) = i
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enddo
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maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
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allocate(idx0(maxab))
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do i=1,maxab
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idx0(i) = i
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enddo
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call omp_init_lock(lock_2rdm)
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! Prepare the array of all alpha single excitations
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! -------------------------------------------------
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PROVIDE N_int nthreads_davidson elec_alpha_num
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!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
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!$OMP SHARED(psi_bilinear_matrix_rows, N_det,lock_2rdm,&
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!$OMP psi_bilinear_matrix_columns, &
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!$OMP psi_det_alpha_unique, psi_det_beta_unique,&
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!$OMP n_det_alpha_unique, n_det_beta_unique, N_int,&
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!$OMP psi_bilinear_matrix_transp_rows, &
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!$OMP psi_bilinear_matrix_transp_columns, &
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!$OMP psi_bilinear_matrix_transp_order, N_st, &
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!$OMP psi_bilinear_matrix_order_transp_reverse, &
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!$OMP psi_bilinear_matrix_columns_loc, &
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!$OMP psi_bilinear_matrix_transp_rows_loc,elec_alpha_num, &
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!$OMP istart, iend, istep, irp_here,list_orb_reverse, n_states, dim1, &
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!$OMP ishift, idx0, u_t, maxab, alpha_alpha,beta_beta,alpha_beta,spin_trace,ispin,big_array,sze_buff,orb_bitmask) &
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!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,c_1, &
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!$OMP lcol, lrow, l_a, l_b, &
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!$OMP buffer, doubles, n_doubles, &
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!$OMP tmp_det2, idx, l, kcol_prev, &
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!$OMP singles_a, n_singles_a, singles_b, &
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!$OMP n_singles_b, nkeys, keys, values)
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! Alpha/Beta double excitations
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! =============================
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nkeys = 0
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allocate( keys(4,sze_buff), values(n_st,sze_buff))
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allocate( buffer($N_int,maxab), &
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singles_a(maxab), &
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singles_b(maxab), &
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doubles(maxab), &
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idx(maxab))
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kcol_prev=-1
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ASSERT (iend <= N_det)
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ASSERT (istart > 0)
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ASSERT (istep > 0)
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!$OMP DO SCHEDULE(dynamic,64)
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do k_a=istart+ishift,iend,istep
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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if (kcol /= kcol_prev) then
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call get_all_spin_singles_$N_int( &
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psi_det_beta_unique, idx0, &
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tmp_det(1,2), N_det_beta_unique, &
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singles_b, n_singles_b)
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endif
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kcol_prev = kcol
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! Loop over singly excited beta columns
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! -------------------------------------
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do i=1,n_singles_b
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lcol = singles_b(i)
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tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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ASSERT (l_a <= N_det)
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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
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ASSERT (l_a <= N_det)
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idx(j) = l_a
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l_a = l_a+1
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enddo
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j = j-1
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call get_all_spin_singles_$N_int( &
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buffer, idx, tmp_det(1,1), j, &
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singles_a, n_singles_a )
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! Loop over alpha singles
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! -----------------------
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if(alpha_beta.or.spin_trace)then
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do k = 1,n_singles_a
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l_a = singles_a(k)
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ASSERT (l_a <= N_det)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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! print*,'nkeys before = ',nkeys
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do l= 1, N_states
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c_1(l) = u_t(l,l_a) * u_t(l,k_a)
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enddo
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if(alpha_beta)then
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! only ONE contribution
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if (nkeys+1 .ge. sze_buff) then
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call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
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nkeys = 0
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endif
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else if (spin_trace)then
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! TWO contributions
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if (nkeys+2 .ge. sze_buff) then
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call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
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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_double_to_all_states_ab_dm_buffer(tmp_det,tmp_det2,c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
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! print*,'coucou'
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enddo
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endif
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call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
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nkeys = 0
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enddo
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic,64)
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do k_a=istart+ishift,iend,istep
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! Single and double alpha exitations
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! ===================================
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! Initial determinant is at k_a in alpha-major representation
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! -----------------------------------------------------------------------
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
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tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
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! Initial determinant is at k_b in beta-major representation
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! ----------------------------------------------------------------------
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k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
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ASSERT (k_b <= N_det)
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spindet(1:$N_int) = tmp_det(1:$N_int,1)
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! Loop inside the beta column to gather all the connected alphas
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lcol = psi_bilinear_matrix_columns(k_a)
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
do i=1,N_det_alpha_unique
|
||||
if (l_a > N_det) exit
|
||||
lcol = psi_bilinear_matrix_columns(l_a)
|
||||
if (lcol /= kcol) exit
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
idx(i) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_a, doubles, n_singles_a, n_doubles )
|
||||
|
||||
! Compute Hij for all alpha singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
do i=1,n_singles_a
|
||||
l_a = singles_a(i)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a) * u_t(l,k_a)
|
||||
enddo
|
||||
if(alpha_beta.or.spin_trace.or.alpha_alpha)then
|
||||
! increment the alpha/beta part for single excitations
|
||||
if (nkeys+ 2 * elec_alpha_num .ge. sze_buff) then
|
||||
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
call orb_range_off_diag_single_to_all_states_ab_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
! increment the alpha/alpha part for single excitations
|
||||
if (nkeys+4 * elec_alpha_num .ge. sze_buff ) then
|
||||
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
! call orb_range_off_diag_single_to_two_rdm_aa_dm_buffer(tmp_det,tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
call orb_range_off_diag_single_to_all_states_aa_dm_buffer(tmp_det,tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
! print*,'to do orb_range_off_diag_single_to_two_rdm_aa_dm_buffer'
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
|
||||
! Compute Hij for all alpha doubles
|
||||
! ----------------------------------
|
||||
|
||||
if(alpha_alpha.or.spin_trace)then
|
||||
do i=1,n_doubles
|
||||
l_a = doubles(i)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a) * u_t(l,k_a)
|
||||
enddo
|
||||
if (nkeys+4 .ge. sze_buff) then
|
||||
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
call orb_range_off_diag_double_to_all_states_aa_dm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
! print*,'to do orb_range_off_diag_double_to_two_rdm_aa_dm_buffer'
|
||||
enddo
|
||||
endif
|
||||
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
|
||||
|
||||
! Single and double beta excitations
|
||||
! ==================================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
spindet(1:$N_int) = tmp_det(1:$N_int,2)
|
||||
|
||||
! Initial determinant is at k_b in beta-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
|
||||
ASSERT (k_b <= N_det)
|
||||
|
||||
! Loop inside the alpha row to gather all the connected betas
|
||||
lrow = psi_bilinear_matrix_transp_rows(k_b)
|
||||
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
|
||||
do i=1,N_det_beta_unique
|
||||
if (l_b > N_det) exit
|
||||
lrow = psi_bilinear_matrix_transp_rows(l_b)
|
||||
if (lrow /= krow) exit
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
idx(i) = l_b
|
||||
l_b = l_b+1
|
||||
enddo
|
||||
i = i-1
|
||||
|
||||
call get_all_spin_singles_and_doubles_$N_int( &
|
||||
buffer, idx, spindet, i, &
|
||||
singles_b, doubles, n_singles_b, n_doubles )
|
||||
|
||||
! Compute Hij for all beta singles
|
||||
! ----------------------------------
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
do i=1,n_singles_b
|
||||
l_b = singles_b(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a) * u_t(l,k_a)
|
||||
enddo
|
||||
if(alpha_beta.or.spin_trace.or.beta_beta)then
|
||||
! increment the alpha/beta part for single excitations
|
||||
if (nkeys+2 * elec_alpha_num .ge. sze_buff ) then
|
||||
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
call orb_range_off_diag_single_to_all_states_ab_dm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
! print*,'to do orb_range_off_diag_single_to_two_rdm_ab_dm_buffer'
|
||||
! increment the beta /beta part for single excitations
|
||||
if (nkeys+4 * elec_alpha_num .ge. sze_buff) then
|
||||
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
! call orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(tmp_det, tmp_det2,c_average,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
! print*,'to do orb_range_off_diag_single_to_two_rdm_bb_dm_buffer'
|
||||
endif
|
||||
enddo
|
||||
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
|
||||
! Compute Hij for all beta doubles
|
||||
! ----------------------------------
|
||||
|
||||
if(beta_beta.or.spin_trace)then
|
||||
do i=1,n_doubles
|
||||
l_b = doubles(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a) * u_t(l,k_a)
|
||||
enddo
|
||||
if (nkeys+4 .ge. sze_buff) then
|
||||
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
endif
|
||||
! call orb_range_off_diag_double_to_two_rdm_bb_dm_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
! print*,'to do orb_range_off_diag_double_to_two_rdm_bb_dm_buffer'
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
enddo
|
||||
endif
|
||||
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
|
||||
|
||||
! Diagonal contribution
|
||||
! =====================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
double precision, external :: diag_wee_mat_elem, diag_S_mat_elem
|
||||
|
||||
double precision :: c_1(N_states)
|
||||
do l = 1, N_states
|
||||
c_1(l) = u_t(l,k_a) * u_t(l,k_a)
|
||||
enddo
|
||||
|
||||
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
call orb_range_diag_to_all_states_two_rdm_dm_buffer(tmp_det,c_1,N_states,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
call update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
nkeys = 0
|
||||
|
||||
end do
|
||||
!$OMP END DO
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx, keys, values)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
end
|
||||
|
||||
SUBST [ N_int ]
|
||||
|
||||
1;;
|
||||
2;;
|
||||
3;;
|
||||
4;;
|
||||
N_int;;
|
||||
|
||||
END_TEMPLATE
|
||||
|
||||
|
||||
subroutine update_keys_values_n_states(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
|
||||
use omp_lib
|
||||
implicit none
|
||||
integer, intent(in) :: n_st,nkeys,dim1
|
||||
integer, intent(in) :: keys(4,nkeys)
|
||||
double precision, intent(in) :: values(n_st,nkeys)
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,n_st)
|
||||
|
||||
integer(omp_lock_kind),intent(inout):: lock_2rdm
|
||||
|
||||
integer :: istate
|
||||
integer :: i,h1,h2,p1,p2
|
||||
call omp_set_lock(lock_2rdm)
|
||||
|
||||
! print*,'*************'
|
||||
! print*,'updating'
|
||||
! print*,'nkeys',nkeys
|
||||
do i = 1, nkeys
|
||||
h1 = keys(1,i)
|
||||
h2 = keys(2,i)
|
||||
p1 = keys(3,i)
|
||||
p2 = keys(4,i)
|
||||
do istate = 1, N_st
|
||||
! print*,h1,h2,p1,p2,values(istate,i)
|
||||
big_array(h1,h2,p1,p2,istate) += values(istate,i)
|
||||
enddo
|
||||
enddo
|
||||
call omp_unset_lock(lock_2rdm)
|
||||
|
||||
end
|
||||
|
@ -1,31 +1,3 @@
|
||||
|
||||
subroutine orb_range_diagonal_contrib_to_two_rdm_ab_dm_all_states(det_1,c_1,N_st,big_array,dim1,orb_bitmask)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the DIAGONAL PART of the alpha/beta two body rdm in a specific range of orbitals
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,N_st
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2)
|
||||
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||
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
|
||||
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
do istate = 1, N_st
|
||||
do i = 1, n_occ_ab(1)
|
||||
h1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(2)
|
||||
h2 = occ(j,2)
|
||||
big_array(h1,h2,h1,h2,istate) += c_1(istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
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)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
|
867
src/two_rdm_routines/all_states_update_openmp.irp.f
Normal file
867
src/two_rdm_routines/all_states_update_openmp.irp.f
Normal file
@ -0,0 +1,867 @@
|
||||
subroutine orb_range_diag_to_all_states_two_rdm_dm_buffer(det_1,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the DIAGONAL PART of the two body rdms in a specific range of orbitals for a given determinant det_1
|
||||
!
|
||||
! c_1 is the array of the contributions to the rdm for all states
|
||||
!
|
||||
! 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
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: ispin,sze_buff,N_st
|
||||
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2)
|
||||
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||
double precision, intent(in) :: c_1(N_st)
|
||||
double precision, intent(out) :: values(N_st,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
|
||||
integer(bit_kind) :: det_1_act(N_int,2)
|
||||
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
do i = 1, N_int
|
||||
det_1_act(i,1) = iand(det_1(i,1),orb_bitmask(i))
|
||||
det_1_act(i,2) = iand(det_1(i,2),orb_bitmask(i))
|
||||
enddo
|
||||
|
||||
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_act, occ, n_occ_ab, N_int)
|
||||
logical :: is_integer_in_string
|
||||
integer :: i1,i2,istate
|
||||
if(alpha_beta)then
|
||||
do i = 1, n_occ_ab(1)
|
||||
i1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(2)
|
||||
i2 = occ(j,2)
|
||||
h1 = list_orb_reverse(i1)
|
||||
h2 = list_orb_reverse(i2)
|
||||
! If alpha/beta, electron 1 is alpha, electron 2 is beta
|
||||
! Therefore you don't necessayr have symmetry between electron 1 and 2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
enddo
|
||||
enddo
|
||||
else if (alpha_alpha)then
|
||||
do i = 1, n_occ_ab(1)
|
||||
i1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(1)
|
||||
i2 = occ(j,1)
|
||||
h1 = list_orb_reverse(i1)
|
||||
h2 = list_orb_reverse(i2)
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = -0.5d0 * c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = h1
|
||||
enddo
|
||||
enddo
|
||||
else if (beta_beta)then
|
||||
do i = 1, n_occ_ab(2)
|
||||
i1 = occ(i,2)
|
||||
do j = 1, n_occ_ab(2)
|
||||
i2 = occ(j,2)
|
||||
h1 = list_orb_reverse(i1)
|
||||
h2 = list_orb_reverse(i2)
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = -0.5d0 * c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = h1
|
||||
enddo
|
||||
enddo
|
||||
else if(spin_trace)then
|
||||
! 0.5 * (alpha beta + beta alpha)
|
||||
do i = 1, n_occ_ab(1)
|
||||
i1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(2)
|
||||
i2 = occ(j,2)
|
||||
h1 = list_orb_reverse(i1)
|
||||
h2 = list_orb_reverse(i2)
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = h1
|
||||
enddo
|
||||
enddo
|
||||
do i = 1, n_occ_ab(1)
|
||||
i1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(1)
|
||||
i2 = occ(j,1)
|
||||
h1 = list_orb_reverse(i1)
|
||||
h2 = list_orb_reverse(i2)
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = -0.5d0 * c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = h1
|
||||
enddo
|
||||
enddo
|
||||
do i = 1, n_occ_ab(2)
|
||||
i1 = occ(i,2)
|
||||
do j = 1, n_occ_ab(2)
|
||||
i2 = occ(j,2)
|
||||
h1 = list_orb_reverse(i1)
|
||||
h2 = list_orb_reverse(i2)
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = -0.5d0 * c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = h1
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
subroutine orb_range_off_diag_double_to_all_states_ab_dm_buffer(det_1,det_2,c_1,N_st,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 alpha/beta DOUBLE excitation with respect to one another
|
||||
!
|
||||
! c_1 is the array of the contributions to the rdm for all states
|
||||
!
|
||||
! 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 == 3 or 4 will do something
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: ispin,sze_buff,N_st
|
||||
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(N_st)
|
||||
double precision, intent(out) :: values(N_st,sze_buff)
|
||||
integer , intent(out) :: keys(4,sze_buff)
|
||||
integer , intent(inout):: nkeys
|
||||
integer :: i,j,h1,h2,p1,p2,istate
|
||||
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 get_double_excitation(det_1,det_2,exc,phase,N_int)
|
||||
h1 = exc(1,1,1)
|
||||
if(list_orb_reverse(h1).lt.0)return
|
||||
h1 = list_orb_reverse(h1)
|
||||
h2 = exc(1,1,2)
|
||||
if(list_orb_reverse(h2).lt.0)return
|
||||
h2 = list_orb_reverse(h2)
|
||||
p1 = exc(1,2,1)
|
||||
if(list_orb_reverse(p1).lt.0)return
|
||||
p1 = list_orb_reverse(p1)
|
||||
p2 = exc(1,2,2)
|
||||
if(list_orb_reverse(p2).lt.0)return
|
||||
p2 = list_orb_reverse(p2)
|
||||
if(alpha_beta)then
|
||||
! print*,'coucou'
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = c_1(istate) * phase
|
||||
! print*,'values',values(istate,nkeys),nkeys
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = p2
|
||||
else if(spin_trace)then
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = p2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = p1
|
||||
keys(2,nkeys) = p2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
endif
|
||||
end
|
||||
|
||||
subroutine orb_range_off_diag_single_to_all_states_ab_dm_buffer(det_1,det_2,c_1,N_st,orb_bitmask,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 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) 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 == 3 or 4 will do something
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: ispin,sze_buff,N_st
|
||||
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(N_st)
|
||||
double precision, intent(out) :: values(N_st,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,istate
|
||||
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_beta)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(2)
|
||||
h2 = occ(i,2)
|
||||
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
h2 = list_orb_reverse(h2)
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = h2
|
||||
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)
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = h2
|
||||
enddo
|
||||
endif
|
||||
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 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)
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = p1
|
||||
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)
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = p1
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
end
|
||||
|
||||
subroutine orb_range_off_diag_single_to_all_states_aa_dm_buffer(det_1,det_2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
|
||||
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) 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) :: ispin,sze_buff,N_st
|
||||
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(N_st)
|
||||
double precision, intent(out) :: values(N_st,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,istate
|
||||
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)
|
||||
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = h2
|
||||
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = p1
|
||||
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = p1
|
||||
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = - 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = h2
|
||||
enddo
|
||||
else
|
||||
return
|
||||
endif
|
||||
endif
|
||||
end
|
||||
|
||||
subroutine orb_range_off_diag_single_to_two_rdm_bb_dm_buffer(det_1,det_2,c_1,orb_bitmask,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 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) 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 |