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indentation
This commit is contained in:
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commit
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@ -8,11 +8,11 @@ program print_two_rdm
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double precision :: accu,twodm
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double precision :: accu,twodm
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accu = 0.d0
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accu = 0.d0
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do i=1,mo_num
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do i=1,n_act_orb
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do j=1,mo_num
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do j=1,n_act_orb
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do k=1,mo_num
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do k=1,n_act_orb
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do l=1,mo_num
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do l=1,n_act_orb
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twodm = coussin_peter_two_rdm_mo(i,j,k,l,1)
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twodm = coussin_peter_two_rdm_mo(list_act(i),list_act(j),list_act(k),list_act(l),1)
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if(dabs(twodm - P0tuvx(i,j,k,l)).gt.thr)then
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if(dabs(twodm - P0tuvx(i,j,k,l)).gt.thr)then
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print*,''
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print*,''
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print*,'sum'
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print*,'sum'
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@ -2,5 +2,7 @@
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two_body_rdm
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two_body_rdm
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============
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============
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Contains the two rdms (aa,bb,ab) stored as plain arrays
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Contains the two rdms $\alpha\alpha$, $\beta\beta$ and $\alpha\beta$ stored as
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maps, with pysicists notation, consistent with the two-electron integrals in the
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MO basis.
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@ -1,443 +1,442 @@
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subroutine all_two_rdm_dm_nstates_openmp(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_0,N_st,sze)
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subroutine all_two_rdm_dm_nstates_openmp(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_0,N_st,sze)
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
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! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
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!
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!
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! Assumes that the determinants are in psi_det
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! Assumes that the determinants are in psi_det
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!
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!
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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END_DOC
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integer, intent(in) :: N_st,sze
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integer, intent(in) :: N_st,sze
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integer, intent(in) :: dim1,dim2,dim3,dim4
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integer, intent(in) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: u_0(sze,N_st)
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double precision, intent(inout) :: u_0(sze,N_st)
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integer :: k
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integer :: k
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double precision, allocatable :: u_t(:,:)
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double precision, allocatable :: u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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allocate(u_t(N_st,N_det))
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allocate(u_t(N_st,N_det))
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do k=1,N_st
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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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call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
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enddo
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enddo
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call dtranspose( &
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call dtranspose( &
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u_0, &
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u_0, &
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size(u_0, 1), &
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size(u_0, 1), &
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u_t, &
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u_t, &
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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 all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
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call all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,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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do k=1,N_st
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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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call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
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enddo
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enddo
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end
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subroutine all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,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,dim2,dim3,dim4
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double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(in) :: u_t(N_st,N_det)
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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 all_two_rdm_dm_nstates_openmp_work_1(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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case (2)
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call all_two_rdm_dm_nstates_openmp_work_2(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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case (3)
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call all_two_rdm_dm_nstates_openmp_work_3(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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case (4)
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call all_two_rdm_dm_nstates_openmp_work_4(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
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case default
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call all_two_rdm_dm_nstates_openmp_work_N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,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 all_two_rdm_dm_nstates_openmp_work_$N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,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 $v_t = H | u_t \\rangle$ and $s_t = S^2 | u_t \\rangle$
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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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double precision, intent(in) :: u_t(N_st,N_det)
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integer, intent(in) :: dim1,dim2,dim3,dim4
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double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
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double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
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integer :: i,j,k,l
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integer :: k_a, k_b, l_a, l_b, m_a, m_b
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integer :: istate
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integer :: krow, kcol, krow_b, kcol_b
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integer :: lrow, lcol
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integer :: mrow, mcol
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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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integer*8 :: k8
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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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! 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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!!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
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! !$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
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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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! !$OMP psi_bilinear_matrix_transp_rows_loc, &
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! !$OMP istart, iend, istep, irp_here, v_t, s_t, &
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! !$OMP ishift, idx0, u_t, maxab) &
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! !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
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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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! !$OMP n_singles_b, k8)
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! Alpha/Beta double excitations
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! =============================
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allocate( buffer($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_$N_int( &
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buffer, idx, tmp_det(1,1), j, &
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singles_a, n_singles_a )
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! Loop over alpha singles
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! -----------------------
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do k = 1,n_singles_a
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l_a = singles_a(k)
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ASSERT (l_a <= N_det)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
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!call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
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do l= 1, N_states
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c_1(l) = u_t(l,l_a)
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c_2(l) = u_t(l,k_a)
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enddo
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call off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
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enddo
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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)
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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do i=1,N_det_alpha_unique
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if (l_a > N_det) exit
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lcol = psi_bilinear_matrix_columns(l_a)
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if (lcol /= kcol) exit
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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:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
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idx(i) = l_a
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l_a = l_a+1
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enddo
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i = i-1
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call get_all_spin_singles_and_doubles_$N_int( &
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|
||||||
buffer, idx, spindet, i, &
|
|
||||||
singles_a, doubles, n_singles_a, n_doubles )
|
|
||||||
|
|
||||||
! Compute Hij for all alpha singles
|
|
||||||
! ----------------------------------
|
|
||||||
|
|
||||||
tmp_det2(1:$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:$N_int, lrow)
|
|
||||||
do l= 1, N_states
|
|
||||||
c_1(l) = u_t(l,l_a)
|
|
||||||
c_2(l) = u_t(l,k_a)
|
|
||||||
enddo
|
|
||||||
! increment the alpha/beta part for single excitations
|
|
||||||
call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
|
||||||
! increment the alpha/alpha part for single excitations
|
|
||||||
call off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_1,c_2,big_array_aa,dim1,dim2,dim3,dim4)
|
|
||||||
|
|
||||||
enddo
|
|
||||||
|
|
||||||
|
|
||||||
! Compute Hij for all alpha doubles
|
|
||||||
! ----------------------------------
|
|
||||||
|
|
||||||
do i=1,n_doubles
|
|
||||||
l_a = doubles(i)
|
|
||||||
ASSERT (l_a <= N_det)
|
|
||||||
|
|
||||||
lrow = psi_bilinear_matrix_rows(l_a)
|
|
||||||
ASSERT (lrow <= N_det_alpha_unique)
|
|
||||||
|
|
||||||
do l= 1, N_states
|
|
||||||
c_1(l) = u_t(l,l_a)
|
|
||||||
c_2(l) = u_t(l,k_a)
|
|
||||||
enddo
|
|
||||||
call off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,c_2,big_array_aa,dim1,dim2,dim3,dim4)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
|
|
||||||
! Single and double beta excitations
|
|
||||||
! ==================================
|
|
||||||
|
|
||||||
|
|
||||||
! Initial determinant is at k_a in alpha-major representation
|
|
||||||
! -----------------------------------------------------------------------
|
|
||||||
|
|
||||||
krow = psi_bilinear_matrix_rows(k_a)
|
|
||||||
kcol = psi_bilinear_matrix_columns(k_a)
|
|
||||||
|
|
||||||
tmp_det(1:$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)
|
|
||||||
c_2(l) = u_t(l,k_a)
|
|
||||||
enddo
|
|
||||||
! increment the alpha/beta part for single excitations
|
|
||||||
call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
|
||||||
! increment the beta /beta part for single excitations
|
|
||||||
call off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_1,c_2,big_array_bb,dim1,dim2,dim3,dim4)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! Compute Hij for all beta doubles
|
|
||||||
! ----------------------------------
|
|
||||||
|
|
||||||
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)
|
|
||||||
c_2(l) = u_t(l,k_a)
|
|
||||||
enddo
|
|
||||||
call off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_1,c_2,big_array_bb,dim1,dim2,dim3,dim4)
|
|
||||||
ASSERT (l_a <= N_det)
|
|
||||||
|
|
||||||
enddo
|
|
||||||
|
|
||||||
|
|
||||||
! 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),c_2(N_states)
|
|
||||||
do l = 1, N_states
|
|
||||||
c_1(l) = u_t(l,k_a)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
call diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_1,big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4)
|
|
||||||
|
|
||||||
end do
|
|
||||||
!!$OMP END DO
|
|
||||||
deallocate(buffer, singles_a, singles_b, doubles, idx)
|
|
||||||
!!$OMP END PARALLEL
|
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
SUBST [ N_int ]
|
|
||||||
|
|
||||||
1;;
|
subroutine all_two_rdm_dm_nstates_openmp_work(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
2;;
|
use bitmasks
|
||||||
3;;
|
implicit none
|
||||||
4;;
|
BEGIN_DOC
|
||||||
N_int;;
|
! Computes two-rdm
|
||||||
|
!
|
||||||
|
! Default should be 1,N_det,0,1
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||||
|
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||||
|
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||||
|
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||||
|
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||||
|
double precision, intent(in) :: u_t(N_st,N_det)
|
||||||
|
|
||||||
END_TEMPLATE
|
|
||||||
|
PROVIDE N_int
|
||||||
|
|
||||||
|
select case (N_int)
|
||||||
|
case (1)
|
||||||
|
call all_two_rdm_dm_nstates_openmp_work_1(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
case (2)
|
||||||
|
call all_two_rdm_dm_nstates_openmp_work_2(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
case (3)
|
||||||
|
call all_two_rdm_dm_nstates_openmp_work_3(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
case (4)
|
||||||
|
call all_two_rdm_dm_nstates_openmp_work_4(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
case default
|
||||||
|
call all_two_rdm_dm_nstates_openmp_work_N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
end select
|
||||||
|
end
|
||||||
|
|
||||||
|
BEGIN_TEMPLATE
|
||||||
|
|
||||||
|
subroutine all_two_rdm_dm_nstates_openmp_work_$N_int(big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Computes $v_t = H | u_t \\rangle$ and $s_t = S^2 | u_t \\rangle$
|
||||||
|
!
|
||||||
|
! Default should be 1,N_det,0,1
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||||
|
double precision, intent(in) :: u_t(N_st,N_det)
|
||||||
|
integer, intent(in) :: dim1,dim2,dim3,dim4
|
||||||
|
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
|
||||||
|
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
|
||||||
|
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
|
||||||
|
|
||||||
|
integer :: i,j,k,l
|
||||||
|
integer :: k_a, k_b, l_a, l_b, m_a, m_b
|
||||||
|
integer :: istate
|
||||||
|
integer :: krow, kcol, krow_b, kcol_b
|
||||||
|
integer :: lrow, lcol
|
||||||
|
integer :: mrow, mcol
|
||||||
|
integer(bit_kind) :: spindet($N_int)
|
||||||
|
integer(bit_kind) :: tmp_det($N_int,2)
|
||||||
|
integer(bit_kind) :: tmp_det2($N_int,2)
|
||||||
|
integer(bit_kind) :: tmp_det3($N_int,2)
|
||||||
|
integer(bit_kind), allocatable :: buffer(:,:)
|
||||||
|
integer :: n_doubles
|
||||||
|
integer, allocatable :: doubles(:)
|
||||||
|
integer, allocatable :: singles_a(:)
|
||||||
|
integer, allocatable :: singles_b(:)
|
||||||
|
integer, allocatable :: idx(:), idx0(:)
|
||||||
|
integer :: maxab, n_singles_a, n_singles_b, kcol_prev
|
||||||
|
integer*8 :: k8
|
||||||
|
|
||||||
|
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
||||||
|
allocate(idx0(maxab))
|
||||||
|
|
||||||
|
do i=1,maxab
|
||||||
|
idx0(i) = i
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Prepare the array of all alpha single excitations
|
||||||
|
! -------------------------------------------------
|
||||||
|
|
||||||
|
PROVIDE N_int nthreads_davidson
|
||||||
|
!!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
|
||||||
|
! !$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
|
||||||
|
! !$OMP psi_bilinear_matrix_columns, &
|
||||||
|
! !$OMP psi_det_alpha_unique, psi_det_beta_unique,&
|
||||||
|
! !$OMP n_det_alpha_unique, n_det_beta_unique, N_int,&
|
||||||
|
! !$OMP psi_bilinear_matrix_transp_rows, &
|
||||||
|
! !$OMP psi_bilinear_matrix_transp_columns, &
|
||||||
|
! !$OMP psi_bilinear_matrix_transp_order, N_st, &
|
||||||
|
! !$OMP psi_bilinear_matrix_order_transp_reverse, &
|
||||||
|
! !$OMP psi_bilinear_matrix_columns_loc, &
|
||||||
|
! !$OMP psi_bilinear_matrix_transp_rows_loc, &
|
||||||
|
! !$OMP istart, iend, istep, irp_here, v_t, s_t, &
|
||||||
|
! !$OMP ishift, idx0, u_t, maxab) &
|
||||||
|
! !$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,&
|
||||||
|
! !$OMP lcol, lrow, l_a, l_b, &
|
||||||
|
! !$OMP buffer, doubles, n_doubles, &
|
||||||
|
! !$OMP tmp_det2, idx, l, kcol_prev, &
|
||||||
|
! !$OMP singles_a, n_singles_a, singles_b, &
|
||||||
|
! !$OMP n_singles_b, k8)
|
||||||
|
|
||||||
|
! Alpha/Beta double excitations
|
||||||
|
! =============================
|
||||||
|
|
||||||
|
allocate( buffer($N_int,maxab), &
|
||||||
|
singles_a(maxab), &
|
||||||
|
singles_b(maxab), &
|
||||||
|
doubles(maxab), &
|
||||||
|
idx(maxab))
|
||||||
|
|
||||||
|
kcol_prev=-1
|
||||||
|
|
||||||
|
ASSERT (iend <= N_det)
|
||||||
|
ASSERT (istart > 0)
|
||||||
|
ASSERT (istep > 0)
|
||||||
|
|
||||||
|
!!$OMP DO SCHEDULE(dynamic,64)
|
||||||
|
do k_a=istart+ishift,iend,istep
|
||||||
|
|
||||||
|
krow = psi_bilinear_matrix_rows(k_a)
|
||||||
|
ASSERT (krow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
kcol = psi_bilinear_matrix_columns(k_a)
|
||||||
|
ASSERT (kcol <= N_det_beta_unique)
|
||||||
|
|
||||||
|
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||||
|
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||||
|
|
||||||
|
if (kcol /= kcol_prev) then
|
||||||
|
call get_all_spin_singles_$N_int( &
|
||||||
|
psi_det_beta_unique, idx0, &
|
||||||
|
tmp_det(1,2), N_det_beta_unique, &
|
||||||
|
singles_b, n_singles_b)
|
||||||
|
endif
|
||||||
|
kcol_prev = kcol
|
||||||
|
|
||||||
|
! Loop over singly excited beta columns
|
||||||
|
! -------------------------------------
|
||||||
|
|
||||||
|
do i=1,n_singles_b
|
||||||
|
lcol = singles_b(i)
|
||||||
|
|
||||||
|
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
|
||||||
|
|
||||||
|
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
|
||||||
|
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
|
||||||
|
lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
|
ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||||
|
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
idx(j) = l_a
|
||||||
|
l_a = l_a+1
|
||||||
|
enddo
|
||||||
|
j = j-1
|
||||||
|
|
||||||
|
call get_all_spin_singles_$N_int( &
|
||||||
|
buffer, idx, tmp_det(1,1), j, &
|
||||||
|
singles_a, n_singles_a )
|
||||||
|
|
||||||
|
! Loop over alpha singles
|
||||||
|
! -----------------------
|
||||||
|
|
||||||
|
do k = 1,n_singles_a
|
||||||
|
l_a = singles_a(k)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
|
||||||
|
lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
|
ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||||
|
!call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
|
||||||
|
do l= 1, N_states
|
||||||
|
c_1(l) = u_t(l,l_a)
|
||||||
|
c_2(l) = u_t(l,k_a)
|
||||||
|
enddo
|
||||||
|
call off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
! !$OMP END DO
|
||||||
|
|
||||||
|
! !$OMP DO SCHEDULE(dynamic,64)
|
||||||
|
do k_a=istart+ishift,iend,istep
|
||||||
|
|
||||||
|
|
||||||
|
! Single and double alpha exitations
|
||||||
|
! ===================================
|
||||||
|
|
||||||
|
|
||||||
|
! 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)
|
||||||
|
|
||||||
|
! 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)
|
||||||
|
|
||||||
|
spindet(1:$N_int) = tmp_det(1:$N_int,1)
|
||||||
|
|
||||||
|
! Loop inside the beta column to gather all the connected alphas
|
||||||
|
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:$N_int, lrow)
|
||||||
|
do l= 1, N_states
|
||||||
|
c_1(l) = u_t(l,l_a)
|
||||||
|
c_2(l) = u_t(l,k_a)
|
||||||
|
enddo
|
||||||
|
! increment the alpha/beta part for single excitations
|
||||||
|
call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
||||||
|
! increment the alpha/alpha part for single excitations
|
||||||
|
call off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_1,c_2,big_array_aa,dim1,dim2,dim3,dim4)
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
! Compute Hij for all alpha doubles
|
||||||
|
! ----------------------------------
|
||||||
|
|
||||||
|
do i=1,n_doubles
|
||||||
|
l_a = doubles(i)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
|
||||||
|
lrow = psi_bilinear_matrix_rows(l_a)
|
||||||
|
ASSERT (lrow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
do l= 1, N_states
|
||||||
|
c_1(l) = u_t(l,l_a)
|
||||||
|
c_2(l) = u_t(l,k_a)
|
||||||
|
enddo
|
||||||
|
call off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,c_2,big_array_aa,dim1,dim2,dim3,dim4)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
! Single and double beta excitations
|
||||||
|
! ==================================
|
||||||
|
|
||||||
|
|
||||||
|
! Initial determinant is at k_a in alpha-major representation
|
||||||
|
! -----------------------------------------------------------------------
|
||||||
|
|
||||||
|
krow = psi_bilinear_matrix_rows(k_a)
|
||||||
|
kcol = psi_bilinear_matrix_columns(k_a)
|
||||||
|
|
||||||
|
tmp_det(1:$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)
|
||||||
|
c_2(l) = u_t(l,k_a)
|
||||||
|
enddo
|
||||||
|
! increment the alpha/beta part for single excitations
|
||||||
|
call off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array_ab,dim1,dim2,dim3,dim4)
|
||||||
|
! increment the beta /beta part for single excitations
|
||||||
|
call off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_1,c_2,big_array_bb,dim1,dim2,dim3,dim4)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Compute Hij for all beta doubles
|
||||||
|
! ----------------------------------
|
||||||
|
|
||||||
|
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)
|
||||||
|
c_2(l) = u_t(l,k_a)
|
||||||
|
enddo
|
||||||
|
call off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_1,c_2,big_array_bb,dim1,dim2,dim3,dim4)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
! 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),c_2(N_states)
|
||||||
|
do l = 1, N_states
|
||||||
|
c_1(l) = u_t(l,k_a)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_1,big_array_aa,big_array_bb,big_array_ab,dim1,dim2,dim3,dim4)
|
||||||
|
|
||||||
|
end do
|
||||||
|
!!$OMP END DO
|
||||||
|
deallocate(buffer, singles_a, singles_b, doubles, idx)
|
||||||
|
!!$OMP END PARALLEL
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
SUBST [ N_int ]
|
||||||
|
|
||||||
|
1;;
|
||||||
|
2;;
|
||||||
|
3;;
|
||||||
|
4;;
|
||||||
|
N_int;;
|
||||||
|
|
||||||
|
END_TEMPLATE
|
||||||
|
|
||||||
|
|||||||
@ -1,84 +1,86 @@
|
|||||||
|
BEGIN_PROVIDER [double precision, coussin_peter_two_rdm_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||||
BEGIN_PROVIDER [double precision, coussin_peter_two_rdm_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
implicit none
|
||||||
implicit none
|
BEGIN_DOC
|
||||||
BEGIN_DOC
|
! coussin_peter_two_rdm_mo(i,j,k,l) = the two rdm that peter wants for his CASSCF
|
||||||
! coussin_peter_two_rdm_mo(i,j,k,l) = the two rdm that peter wants for his CASSCF
|
END_DOC
|
||||||
END_DOC
|
integer :: i,j,k,l, istate
|
||||||
integer :: i,j,k,l
|
do istate = 1,N_states
|
||||||
do l = 1, mo_num
|
do l = 1, mo_num
|
||||||
do k = 1, mo_num
|
do k = 1, mo_num
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
coussin_peter_two_rdm_mo(i,j,k,l,:) = 0.5d0 * (two_rdm_alpha_beta_mo(i,j,k,l,:) + two_rdm_alpha_beta_mo(i,j,k,l,:)) &
|
coussin_peter_two_rdm_mo (i,j,k,l,istate) = &
|
||||||
+ two_rdm_alpha_alpha_mo(i,j,k,l,:) &
|
two_rdm_alpha_beta_mo (i,j,k,l,istate) + &
|
||||||
+ two_rdm_beta_beta_mo(i,j,k,l,:)
|
two_rdm_alpha_alpha_mo(i,j,k,l,istate) + &
|
||||||
|
two_rdm_beta_beta_mo (i,j,k,l,istate)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! two_rdm_alpha_beta(i,j,k,l) = <Psi| a^{dagger}_{j,alpha} a^{dagger}_{l,beta} a_{k,beta} a_{i,alpha} | Psi>
|
! two_rdm_alpha_beta(i,j,k,l) = <Psi| a^{dagger}_{j,alpha} a^{dagger}_{l,beta} a_{k,beta} a_{i,alpha} | Psi>
|
||||||
! 1 1 2 2 = chemist notations
|
! 1 1 2 2 = chemist notations
|
||||||
! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
|
! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
|
||||||
!
|
!
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: dim1,dim2,dim3,dim4
|
integer :: dim1,dim2,dim3,dim4
|
||||||
double precision :: cpu_0,cpu_1
|
double precision :: cpu_0,cpu_1
|
||||||
dim1 = mo_num
|
dim1 = mo_num
|
||||||
dim2 = mo_num
|
dim2 = mo_num
|
||||||
dim3 = mo_num
|
dim3 = mo_num
|
||||||
dim4 = mo_num
|
dim4 = mo_num
|
||||||
two_rdm_alpha_beta_mo = 0.d0
|
two_rdm_alpha_beta_mo = 0.d0
|
||||||
two_rdm_alpha_alpha_mo= 0.d0
|
two_rdm_alpha_alpha_mo= 0.d0
|
||||||
two_rdm_beta_beta_mo = 0.d0
|
two_rdm_beta_beta_mo = 0.d0
|
||||||
print*,'providing two_rdm_alpha_beta ...'
|
print*,'providing two_rdm_alpha_beta ...'
|
||||||
call wall_time(cpu_0)
|
call wall_time(cpu_0)
|
||||||
call all_two_rdm_dm_nstates_openmp(two_rdm_alpha_alpha_mo,two_rdm_beta_beta_mo,two_rdm_alpha_beta_mo,dim1,dim2,dim3,dim4,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
call all_two_rdm_dm_nstates_openmp(two_rdm_alpha_alpha_mo,two_rdm_beta_beta_mo,two_rdm_alpha_beta_mo,dim1,dim2,dim3,dim4,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||||
call wall_time(cpu_1)
|
call wall_time(cpu_1)
|
||||||
print*,'two_rdm_alpha_beta provided in',dabs(cpu_1-cpu_0)
|
print*,'two_rdm_alpha_beta provided in',dabs(cpu_1-cpu_0)
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
BEGIN_PROVIDER [double precision, two_rdm_alpha_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
&BEGIN_PROVIDER [double precision, two_rdm_alpha_alpha_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
&BEGIN_PROVIDER [double precision, two_rdm_beta_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! two_rdm_alpha_beta_mo_physicist,(i,j,k,l) = <Psi| a^{dagger}_{k,alpha} a^{dagger}_{l,beta} a_{j,beta} a_{i,alpha} | Psi>
|
! two_rdm_alpha_beta_mo_physicist,(i,j,k,l) = <Psi| a^{dagger}_{k,alpha} a^{dagger}_{l,beta} a_{j,beta} a_{i,alpha} | Psi>
|
||||||
! 1 2 1 2 = physicist notations
|
! 1 2 1 2 = physicist notations
|
||||||
! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
|
! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
|
||||||
!
|
!
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,k,l,istate
|
integer :: i,j,k,l,istate
|
||||||
double precision :: cpu_0,cpu_1
|
double precision :: cpu_0,cpu_1
|
||||||
two_rdm_alpha_beta_mo_physicist = 0.d0
|
two_rdm_alpha_beta_mo_physicist = 0.d0
|
||||||
print*,'providing two_rdm_alpha_beta_mo_physicist ...'
|
print*,'providing two_rdm_alpha_beta_mo_physicist ...'
|
||||||
call wall_time(cpu_0)
|
call wall_time(cpu_0)
|
||||||
do istate = 1, N_states
|
do istate = 1, N_states
|
||||||
do i = 1, mo_num
|
do i = 1, mo_num
|
||||||
do j = 1, mo_num
|
do j = 1, mo_num
|
||||||
do k = 1, mo_num
|
do k = 1, mo_num
|
||||||
do l = 1, mo_num
|
do l = 1, mo_num
|
||||||
! 1 2 1 2 1 1 2 2
|
! 1 2 1 2 1 1 2 2
|
||||||
two_rdm_alpha_beta_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_beta_mo(i,l,j,k,istate)
|
two_rdm_alpha_beta_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_beta_mo(i,l,j,k,istate)
|
||||||
two_rdm_alpha_alpha_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_alpha_mo(i,l,j,k,istate)
|
two_rdm_alpha_alpha_mo_physicist(l,k,i,j,istate) = two_rdm_alpha_alpha_mo(i,l,j,k,istate)
|
||||||
two_rdm_beta_beta_mo_physicist(l,k,i,j,istate) = two_rdm_beta_beta_mo(i,l,j,k,istate)
|
two_rdm_beta_beta_mo_physicist(l,k,i,j,istate) = two_rdm_beta_beta_mo(i,l,j,k,istate)
|
||||||
enddo
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
call wall_time(cpu_1)
|
||||||
call wall_time(cpu_1)
|
print*,'two_rdm_alpha_beta_mo_physicist provided in',dabs(cpu_1-cpu_0)
|
||||||
print*,'two_rdm_alpha_beta_mo_physicist provided in',dabs(cpu_1-cpu_0)
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user