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@ -23,6 +23,12 @@ BEGIN_PROVIDER [integer, list_orb_pert_rdm, (n_orb_pert_rdm)]
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END_PROVIDER
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BEGIN_PROVIDER [double precision, pert_2rdm_provider, (n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm)]
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implicit none
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pert_2rdm_provider = 0.d0
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END_PROVIDER
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subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf, psi_det_connection, psi_coef_connection, n_det_connection)
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use bitmasks
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use selection_types
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@ -2,14 +2,14 @@ use bitmasks
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subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection,n_det_connection,nkeys,keys,values,sze_buff)
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implicit none
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integer, intent(in) :: n_det_connection,nkeys
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integer, intent(in) :: n_det_connection,sze_buff
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double precision, intent(in) :: coef(N_states)
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integer(bit_kind), intent(in) :: det(N_int,2)
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integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
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double precision, intent(in) :: psi_coef_connection(n_det_connection, N_states)
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integer, intent(inout) :: keys(4,sze_buff),sze_buff
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integer, intent(inout) :: keys(4,sze_buff),nkeys
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double precision, intent(inout) :: values(sze_buff)
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integer :: i
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integer :: i,j
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integer :: exc(0:2,2,2)
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integer :: degree
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double precision :: phase, contrib
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@ -41,7 +41,7 @@ end
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subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,values,sze_buff)
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implicit none
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integer, intent(in) :: nkeys,sze_buff
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integer, intent(in) :: sze_buff
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integer(bit_kind), intent(in) :: det1(N_int,2)
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integer(bit_kind), intent(in) :: det2(N_int,2)
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integer,intent(in) :: exc(0:2,2,2)
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@ -55,7 +55,7 @@ end
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subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff)
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implicit none
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integer, intent(in) :: nkeys,sze_buff
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integer, intent(in) :: sze_buff
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integer,intent(in) :: exc(0:2,2,2)
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double precision,intent(in) :: phase, contrib
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integer, intent(inout) :: nkeys, keys(4,sze_buff)
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@ -63,3 +63,18 @@ subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_
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end
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subroutine update_rdms(nkeys,keys,values,sze_buff)
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implicit none
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integer, intent(in) :: nkeys, keys(4,sze_buff),sze_buff
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double precision, intent(in) :: values(sze_buff)
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integer :: i,h1,h2,p1,p2
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do i = 1, nkeys
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h1 = keys(1,i)
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h2 = keys(2,i)
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p1 = keys(3,i)
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p2 = keys(4,i)
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pert_2rdm_provider(h1,h2,p1,p2) += values(i)
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enddo
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end
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@ -155,7 +155,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
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! Prepare the array of all alpha single excitations
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! -------------------------------------------------
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PROVIDE N_int nthreads_davidson
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PROVIDE N_int nthreads_davidson elec_alpha_num
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!$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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@ -166,7 +166,7 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis
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!$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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!$OMP psi_bilinear_matrix_transp_rows_loc, &
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!$OMP psi_bilinear_matrix_transp_rows_loc,elec_alpha_num, &
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!$OMP istart, iend, istep, irp_here,list_orb_reverse, n_states, state_weights, dim1, &
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!$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, c_2, &
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