mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 19:13:29 +01:00
beginning to work on general routine for 2rdm
This commit is contained in:
eginer
parent
4445ac6c60
commit
e9724fa8c7
488
src/two_body_rdm/general_2rdm_routines.irp.f
Normal file
488
src/two_body_rdm/general_2rdm_routines.irp.f
Normal file
@ -0,0 +1,488 @@
|
||||
subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,state_weights,ispin,u_0,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! if ispin == 1 :: alpha/alpha 2rdm
|
||||
! == 2 :: beta /beta 2rdm
|
||||
! == 3 :: alpha/beta 2rdm
|
||||
! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
|
||||
!
|
||||
! Assumes that the determinants are in psi_det
|
||||
!
|
||||
! istart, iend, ishift, istep are used in ZMQ parallelization.
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
double precision, intent(in) :: u_0(sze,N_st),state_weights(N_st)
|
||||
|
||||
integer :: k
|
||||
double precision, allocatable :: u_t(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
|
||||
allocate(u_t(N_st,N_det))
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
|
||||
enddo
|
||||
call dtranspose( &
|
||||
u_0, &
|
||||
size(u_0, 1), &
|
||||
u_t, &
|
||||
size(u_t, 1), &
|
||||
N_det, N_st)
|
||||
|
||||
call orb_range_two_rdm_dm_nstates_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
|
||||
deallocate(u_t)
|
||||
|
||||
do k=1,N_st
|
||||
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
subroutine orb_range_two_rdm_dm_nstates_openmp_work(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! 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,norb,list_orb(norb),ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st)
|
||||
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
select case (N_int)
|
||||
case (1)
|
||||
call orb_range_two_rdm_dm_nstates_openmp_work_1(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (2)
|
||||
call orb_range_two_rdm_dm_nstates_openmp_work_2(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (3)
|
||||
call orb_range_two_rdm_dm_nstates_openmp_work_3(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case (4)
|
||||
call orb_range_two_rdm_dm_nstates_openmp_work_4(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
case default
|
||||
call orb_range_two_rdm_dm_nstates_openmp_work_N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
end select
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes the two rdm for the N_st vectors |u_t>
|
||||
! if ispin == 1 :: alpha/alpha 2rdm
|
||||
! == 2 :: beta /beta 2rdm
|
||||
! == 3 :: alpha/beta 2rdm
|
||||
! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
|
||||
! The 2rdm will be computed only on the list of orbitals list_orb, which contains norb
|
||||
! In any cases, the state average weights will be used with an array state_weights
|
||||
! Default should be 1,N_det,0,1 for istart,iend,ishift,istep
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
|
||||
double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st)
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
|
||||
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
|
||||
double precision :: c_average
|
||||
|
||||
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
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.
|
||||
else
|
||||
print*,'Wrong parameter for ispin in general_two_rdm_dm_nstates_openmp_work'
|
||||
print*,'ispin = ',ispin
|
||||
stop
|
||||
endif
|
||||
|
||||
|
||||
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_$N_int( &
|
||||
buffer, idx, tmp_det(1,1), j, &
|
||||
singles_a, n_singles_a )
|
||||
|
||||
! Loop over alpha singles
|
||||
! -----------------------
|
||||
|
||||
if(alpha_beta.or.spin_trace)then
|
||||
do k = 1,n_singles_a
|
||||
l_a = singles_a(k)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
c_average = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_2(l) * state_weights(l)
|
||||
enddo
|
||||
call orb_range_off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_average,big_array,dim1,norb,list_orb,ispin)
|
||||
enddo
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
enddo
|
||||
! !$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)
|
||||
c_average = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_2(l) * state_weights(l)
|
||||
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,norb,list_orb,ispin)
|
||||
! 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,norb,list_orb,ispin)
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
! 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)
|
||||
|
||||
c_average = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_2(l) * state_weights(l)
|
||||
enddo
|
||||
call orb_range_off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,big_array,dim1,norb,list_orb,ispin)
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! 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:$N_int, lcol)
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
c_average = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_2(l) * state_weights(l)
|
||||
enddo
|
||||
if(alpha_beta.or.spin_trace.or.beta_beta)then
|
||||
! increment the alpha/beta part for single excitations
|
||||
call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_average,big_array,dim1,norb,list_orb,ispin)
|
||||
! increment the beta /beta part for single excitations
|
||||
call orb_range_off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_average,big_array,dim1,norb,list_orb,ispin)
|
||||
endif
|
||||
enddo
|
||||
|
||||
! Compute Hij for all beta doubles
|
||||
! ----------------------------------
|
||||
|
||||
if(beta_beta.or.spin_trace)then
|
||||
do i=1,n_doubles
|
||||
l_b = doubles(i)
|
||||
ASSERT (l_b <= N_det)
|
||||
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||
c_average = 0.d0
|
||||
do l= 1, N_states
|
||||
c_1(l) = u_t(l,l_a)
|
||||
c_2(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_2(l) * state_weights(l)
|
||||
enddo
|
||||
call orb_range_off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_average,big_array,dim1,norb,list_orb,ispin)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! Diagonal contribution
|
||||
! =====================
|
||||
|
||||
|
||||
! Initial determinant is at k_a in alpha-major representation
|
||||
! -----------------------------------------------------------------------
|
||||
|
||||
krow = psi_bilinear_matrix_rows(k_a)
|
||||
ASSERT (krow <= N_det_alpha_unique)
|
||||
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
ASSERT (kcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||
|
||||
double precision, external :: diag_wee_mat_elem, diag_S_mat_elem
|
||||
|
||||
double precision :: c_1(N_states),c_2(N_states)
|
||||
c_average = 0.d0
|
||||
do l = 1, N_states
|
||||
c_1(l) = u_t(l,k_a)
|
||||
c_average += c_1(l) * c_1(l) * state_weights(l)
|
||||
enddo
|
||||
|
||||
call orb_range_diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_average,big_array,dim1,norb,list_orb,ispin)
|
||||
|
||||
end do
|
||||
!!$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
|
||||
|
||||
61
src/two_body_rdm/orb_range_2_rdm.irp.f
Normal file
61
src/two_body_rdm/orb_range_2_rdm.irp.f
Normal file
@ -0,0 +1,61 @@
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
double precision, allocatable :: state_weights(:)
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 1
|
||||
act_two_rdm_alpha_alpha_mo = 0.D0
|
||||
call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, act_two_rdm_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
double precision, allocatable :: state_weights(:)
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 2
|
||||
act_two_rdm_beta_beta_mo = 0.d0
|
||||
call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, act_two_rdm_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
double precision, allocatable :: state_weights(:)
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
print*,''
|
||||
print*,''
|
||||
print*,''
|
||||
print*,'providint act_two_rdm_alpha_beta_mo '
|
||||
ispin = 3
|
||||
print*,'ispin = ',ispin
|
||||
act_two_rdm_alpha_beta_mo = 0.d0
|
||||
call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
|
||||
implicit none
|
||||
double precision, allocatable :: state_weights(:)
|
||||
allocate(state_weights(N_states))
|
||||
state_weights = 1.d0/dble(N_states)
|
||||
integer :: ispin
|
||||
! condition for alpha/beta spin
|
||||
ispin = 4
|
||||
act_two_rdm_spin_trace_mo = 0.d0
|
||||
call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
430
src/two_body_rdm/routines_compute_2rdm_orb_range.irp.f
Normal file
430
src/two_body_rdm/routines_compute_2rdm_orb_range.irp.f
Normal file
@ -0,0 +1,430 @@
|
||||
|
||||
subroutine orb_range_diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,norb,list_orb)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the DIAGONAL PART of the alpha/beta two body rdm in a specific range of orbitals
|
||||
! c_1 is supposed to be a scalar quantity, such as state averaged coef
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb)
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2)
|
||||
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
|
||||
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
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,h1,h2,h2) += c_1
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
subroutine orb_range_diagonal_contrib_to_all_two_rdm_dm(det_1,c_1,big_array,dim1,norb,list_orb,ispin)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the DIAGONAL PART of ALL THREE two body rdm
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2)
|
||||
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
|
||||
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
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
|
||||
BEGIN_DOC
|
||||
! no factor 1/2 have to be taken into account as the permutations are already taken into account
|
||||
END_DOC
|
||||
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
|
||||
if(alpha_beta)then
|
||||
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,h1,h2,h2) += c_1
|
||||
enddo
|
||||
enddo
|
||||
else if (alpha_alpha)then
|
||||
do i = 1, n_occ_ab(1)
|
||||
h1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(1)
|
||||
h2 = occ(j,1)
|
||||
big_array(h1,h1,h2,h2) += 0.5d0 * c_1
|
||||
big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
|
||||
enddo
|
||||
enddo
|
||||
else if (beta_beta)then
|
||||
do i = 1, n_occ_ab(2)
|
||||
h1 = occ(i,2)
|
||||
do j = 1, n_occ_ab(2)
|
||||
h2 = occ(j,2)
|
||||
big_array(h1,h1,h2,h2) += 0.5d0 * c_1
|
||||
big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
|
||||
enddo
|
||||
enddo
|
||||
else if(spin_trace)then
|
||||
! 0.5 * (alpha beta + beta alpha)
|
||||
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,h1,h2,h2) += 0.5d0 * (c_1 )
|
||||
big_array(h2,h2,h1,h1) += 0.5d0 * (c_1 )
|
||||
enddo
|
||||
enddo
|
||||
! alpha alpha
|
||||
do i = 1, n_occ_ab(1)
|
||||
h1 = occ(i,1)
|
||||
do j = 1, n_occ_ab(1)
|
||||
h2 = occ(j,1)
|
||||
big_array(h1,h1,h2,h2) += 0.5d0 * c_1
|
||||
big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
|
||||
enddo
|
||||
enddo
|
||||
! beta beta
|
||||
do i = 1, n_occ_ab(2)
|
||||
h1 = occ(i,2)
|
||||
do j = 1, n_occ_ab(2)
|
||||
h2 = occ(j,2)
|
||||
big_array(h1,h1,h2,h2) += 0.5d0 * c_1
|
||||
big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
subroutine orb_range_off_diagonal_double_to_two_rdm_ab_dm(det_1,det_2,c_1,big_array,dim1,norb,list_orb,ispin)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for DOUBLE EXCITATIONS
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb),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)
|
||||
double precision, intent(in) :: c_1
|
||||
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
|
||||
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)
|
||||
h2 = exc(1,1,2)
|
||||
p1 = exc(1,2,1)
|
||||
p2 = exc(1,2,2)
|
||||
if(alpha_beta)then
|
||||
big_array(h1,p1,h2,p2) += c_1 * phase
|
||||
else if(spin_trace)then
|
||||
big_array(h1,p1,h2,p2) += 0.5d0 * c_1 * phase
|
||||
big_array(h2,p2,h1,p1) += 0.5d0 * c_1 * phase
|
||||
endif
|
||||
end
|
||||
|
||||
subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,big_array,dim1,norb,list_orb,ispin)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for SINGLE EXCITATIONS
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb),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)
|
||||
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
|
||||
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)
|
||||
p1 = exc(1,2,1)
|
||||
do i = 1, n_occ_ab(2)
|
||||
h2 = occ(i,2)
|
||||
big_array(h1,p1,h2,h2) += c_1 * phase
|
||||
enddo
|
||||
else
|
||||
! Mono beta
|
||||
h1 = exc(1,1,2)
|
||||
p1 = exc(1,2,2)
|
||||
do i = 1, n_occ_ab(1)
|
||||
h2 = occ(i,1)
|
||||
big_array(h2,h2,h1,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)
|
||||
p1 = exc(1,2,1)
|
||||
do i = 1, n_occ_ab(2)
|
||||
h2 = occ(i,2)
|
||||
big_array(h1,p1,h2,h2) += 0.5d0 * c_1 * phase
|
||||
big_array(h2,h2,h1,p1) += 0.5d0 * c_1 * phase
|
||||
enddo
|
||||
else
|
||||
! Mono beta
|
||||
h1 = exc(1,1,2)
|
||||
p1 = exc(1,2,2)
|
||||
do i = 1, n_occ_ab(1)
|
||||
h2 = occ(i,1)
|
||||
big_array(h1,p1,h2,h2) += 0.5d0 * c_1 * phase
|
||||
big_array(h2,h2,h1,p1) += 0.5d0 * c_1 * phase
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
end
|
||||
|
||||
subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,big_array,dim1,norb,list_orb,ispin)
|
||||
BEGIN_DOC
|
||||
! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for SINGLE EXCITATIONS
|
||||
END_DOC
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb),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)
|
||||
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
|
||||
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)
|
||||
p1 = exc(1,2,1)
|
||||
do i = 1, n_occ_ab(1)
|
||||
h2 = occ(i,1)
|
||||
big_array(h1,p1,h2,h2) += 0.5d0 * c_1 * phase
|
||||
big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
|
||||
|
||||
big_array(h2,h2,h1,p1) += 0.5d0 * c_1 * phase
|
||||
big_array(h2,p1,h1,h2) -= 0.5d0 * c_1 * phase
|
||||
enddo
|
||||
else
|
||||
return
|
||||
endif
|
||||
endif
|
||||
end
|
||||
|
||||
subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,big_array,dim1,norb,list_orb,ispin)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for SINGLE EXCITATIONS
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb),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)
|
||||
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
|
||||
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(beta_beta.or.spin_trace)then
|
||||
if (exc(0,1,1) == 1) then
|
||||
return
|
||||
else
|
||||
! Mono beta
|
||||
h1 = exc(1,1,2)
|
||||
p1 = exc(1,2,2)
|
||||
do istate = 1, N_states
|
||||
do i = 1, n_occ_ab(2)
|
||||
h2 = occ(i,2)
|
||||
big_array(h1,p1,h2,h2) += 0.5d0 * c_1 * phase
|
||||
big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
|
||||
|
||||
big_array(h2,h2,h1,p1) += 0.5d0 * c_1 * phase
|
||||
big_array(h2,p1,h1,h2) -= 0.5d0 * c_1 * phase
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,big_array,dim1,norb,list_orb,ispin)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for DOUBLE EXCITATIONS
|
||||
END_DOC
|
||||
implicit none
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
|
||||
double precision, intent(in) :: c_1
|
||||
|
||||
integer :: i,j,h1,h2,p1,p2,istate
|
||||
integer :: exc(0:2,2)
|
||||
double precision :: phase
|
||||
|
||||
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
alpha_alpha = .False.
|
||||
beta_beta = .False.
|
||||
alpha_beta = .False.
|
||||
spin_trace = .False.
|
||||
if( ispin == 1)then
|
||||
alpha_alpha = .True.
|
||||
else if(ispin == 2)then
|
||||
beta_beta = .True.
|
||||
else if(ispin == 3)then
|
||||
alpha_beta = .True.
|
||||
else if(ispin == 4)then
|
||||
spin_trace = .True.
|
||||
endif
|
||||
call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
||||
h1 =exc(1,1)
|
||||
h2 =exc(2,1)
|
||||
p1 =exc(1,2)
|
||||
p2 =exc(2,2)
|
||||
if(alpha_alpha.or.spin_trace)then
|
||||
do istate = 1, N_states
|
||||
big_array(h1,p1,h2,p2) += 0.5d0 * c_1 * phase
|
||||
big_array(h1,p2,h2,p1) -= 0.5d0 * c_1 * phase
|
||||
|
||||
big_array(h2,p2,h1,p1) += 0.5d0 * c_1 * phase
|
||||
big_array(h2,p1,h1,p2) -= 0.5d0 * c_1 * phase
|
||||
enddo
|
||||
endif
|
||||
end
|
||||
|
||||
subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm(det_1,det_2,c_1,big_array,dim1,norb,list_orb,ispin)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for DOUBLE EXCITATIONS
|
||||
END_DOC
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
|
||||
double precision, intent(in) :: c_1
|
||||
|
||||
integer :: i,j,h1,h2,p1,p2,istate
|
||||
integer :: exc(0:2,2)
|
||||
double precision :: phase
|
||||
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
alpha_alpha = .False.
|
||||
beta_beta = .False.
|
||||
alpha_beta = .False.
|
||||
spin_trace = .False.
|
||||
if( ispin == 1)then
|
||||
alpha_alpha = .True.
|
||||
else if(ispin == 2)then
|
||||
beta_beta = .True.
|
||||
else if(ispin == 3)then
|
||||
alpha_beta = .True.
|
||||
else if(ispin == 4)then
|
||||
spin_trace = .True.
|
||||
endif
|
||||
|
||||
call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
||||
h1 =exc(1,1)
|
||||
h2 =exc(2,1)
|
||||
p1 =exc(1,2)
|
||||
p2 =exc(2,2)
|
||||
if(beta_beta.or.spin_trace)then
|
||||
big_array(h1,p1,h2,p2) += 0.5d0 * c_1* phase
|
||||
big_array(h1,p2,h2,p1) -= 0.5d0 * c_1* phase
|
||||
|
||||
big_array(h2,p2,h1,p1) += 0.5d0 * c_1* phase
|
||||
big_array(h2,p1,h1,p2) -= 0.5d0 * c_1* phase
|
||||
endif
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user