diff --git a/src/two_body_rdm/orb_range_routines_openmp.irp.f b/src/two_body_rdm/orb_range_routines_openmp.irp.f index 7d791f7c..82649a23 100644 --- a/src/two_body_rdm/orb_range_routines_openmp.irp.f +++ b/src/two_body_rdm/orb_range_routines_openmp.irp.f @@ -353,7 +353,11 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis enddo if(alpha_beta.or.spin_trace.or.alpha_alpha)then ! increment the alpha/beta part for single excitations -!!!! call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + if (nkeys+norb .ge. size(values)) then + call update_keys_values(keys,values,size(values),nkeys,dim1,big_array) + nkeys = 0 + endif + call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) ! increment the alpha/alpha part for single excitations !!!! call orb_range_off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) endif @@ -445,7 +449,11 @@ subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,lis enddo if(alpha_beta.or.spin_trace.or.beta_beta)then ! increment the alpha/beta part for single excitations -!!!! call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) + if (nkeys+norb .ge. size(values)) then + call update_keys_values(keys,values,size(values),nkeys,dim1,big_array) + nkeys = 0 + endif + call orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(tmp_det, tmp_det2,c_average,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) ! increment the beta /beta part for single excitations !!!! call orb_range_off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin) endif diff --git a/src/two_body_rdm/routines_compute_2rdm_orb_range_openmp.irp.f b/src/two_body_rdm/routines_compute_2rdm_orb_range_openmp.irp.f index ae1c3a54..b5bc66b4 100644 --- a/src/two_body_rdm/routines_compute_2rdm_orb_range_openmp.irp.f +++ b/src/two_body_rdm/routines_compute_2rdm_orb_range_openmp.irp.f @@ -255,124 +255,159 @@ endif end -! subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,gorb_bitmask,list_orb_reverse,ispin) -! 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) :: dim1,ispin -! double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1) -! integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2) -! integer(bit_kind), intent(in) :: orb_bitmask(N_int) -! integer, intent(in) :: list_orb_reverse(mo_num) -! double precision, intent(in) :: c_1 -! -! integer :: occ(N_int*bit_kind_size,2) -! integer :: n_occ_ab(2) -! integer :: i,j,h1,h2,istate,p1 -! integer :: exc(0:2,2,2) -! double precision :: phase -! -! logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace -! logical :: is_integer_in_string -! alpha_alpha = .False. -! beta_beta = .False. -! alpha_beta = .False. -! spin_trace = .False. -! if( ispin == 1)then -! alpha_alpha = .True. -! else if(ispin == 2)then -! beta_beta = .True. -! else if(ispin == 3)then -! alpha_beta = .True. -! else if(ispin == 4)then -! spin_trace = .True. -! endif -! -! call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int) -! call get_single_excitation(det_1,det_2,exc,phase,N_int) -! if(alpha_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) -! big_array(h1,h2,p1,h2) += c_1 * phase -! 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) -! big_array(h2,h1,h2,p1) += c_1 * phase -! 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) -! big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase -! big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase -! 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) -! big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase -! big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase -! enddo -! endif -! endif -! end + subroutine orb_range_off_diag_single_to_two_rdm_ab_dm_buffer(det_1,det_2,c_1,list_orb_reverse,ispin,sze_buff,nkeys,keys,values) + 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 + integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2) + integer, intent(in) :: list_orb_reverse(mo_num) + double precision, intent(in) :: c_1 + double precision, intent(out) :: values(sze_buff) + integer , intent(out) :: keys(4,sze_buff) + integer , intent(inout):: nkeys + + integer :: occ(N_int*bit_kind_size,2) + integer :: n_occ_ab(2) + integer :: i,j,h1,h2,istate,p1 + integer :: exc(0:2,2,2) + double precision :: phase + + logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace + logical :: is_integer_in_string + alpha_alpha = .False. + beta_beta = .False. + alpha_beta = .False. + spin_trace = .False. + if( ispin == 1)then + alpha_alpha = .True. + else if(ispin == 2)then + beta_beta = .True. + else if(ispin == 3)then + alpha_beta = .True. + else if(ispin == 4)then + spin_trace = .True. + endif + + call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int) + call get_single_excitation(det_1,det_2,exc,phase,N_int) + if(alpha_beta)then + if (exc(0,1,1) == 1) then + ! Mono alpha + h1 = exc(1,1,1) + if(list_orb_reverse(h1).lt.0)return + h1 = list_orb_reverse(h1) + p1 = exc(1,2,1) + if(list_orb_reverse(p1).lt.0)return + p1 = list_orb_reverse(p1) + do i = 1, n_occ_ab(2) + h2 = occ(i,2) + if(list_orb_reverse(h2).lt.0)return + h2 = list_orb_reverse(h2) + nkeys += 1 + values(nkeys) = c_1 * phase + 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(list_orb_reverse(h1).lt.0)return + h1 = list_orb_reverse(h1) + p1 = exc(1,2,2) + if(list_orb_reverse(p1).lt.0)return + p1 = list_orb_reverse(p1) + do i = 1, n_occ_ab(1) + h2 = occ(i,1) + if(list_orb_reverse(h2).lt.0)return + h2 = list_orb_reverse(h2) + nkeys += 1 + values(nkeys) = c_1 * phase + 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(list_orb_reverse(h1).lt.0)return + h1 = list_orb_reverse(h1) + p1 = exc(1,2,1) + if(list_orb_reverse(p1).lt.0)return + p1 = list_orb_reverse(p1) + do i = 1, n_occ_ab(2) + h2 = occ(i,2) + if(list_orb_reverse(h2).lt.0)return + h2 = list_orb_reverse(h2) + nkeys += 1 + values(nkeys) = 0.5d0 * c_1 * phase + keys(1,nkeys) = h1 + keys(2,nkeys) = h2 + keys(3,nkeys) = p1 + keys(4,nkeys) = h2 + nkeys += 1 + values(nkeys) = 0.5d0 * c_1 * phase + 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(list_orb_reverse(h1).lt.0)return + h1 = list_orb_reverse(h1) + p1 = exc(1,2,2) + if(list_orb_reverse(p1).lt.0)return + p1 = list_orb_reverse(p1) + !print*,'****************' + !print*,'****************' + !print*,'h1,p1',h1,p1 + do i = 1, n_occ_ab(1) + h2 = occ(i,1) + if(list_orb_reverse(h2).lt.0)return + h2 = list_orb_reverse(h2) + ! print*,'h2 = ',h2 + nkeys += 1 + values(nkeys) = 0.5d0 * c_1 * phase + keys(1,nkeys) = h1 + keys(2,nkeys) = h2 + keys(3,nkeys) = p1 + keys(4,nkeys) = h2 + nkeys += 1 + values(nkeys) = 0.5d0 * c_1 * phase + keys(1,nkeys) = h2 + keys(2,nkeys) = h1 + keys(3,nkeys) = h2 + keys(4,nkeys) = p1 + enddo + endif + endif + end ! subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,gorb_bitmask,list_orb_reverse,ispin) ! BEGIN_DOC