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renamed two-rdm for explicit separation between all states and state average

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This commit is contained in:
Emmanuel Giner LCT 2019-07-01 17:49:31 +02:00
parent 18ef6ab116
commit 39da8cad5b
5 changed files with 607 additions and 29 deletions
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2
src/casscf/densities.irp.f
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@ -56,7 +56,7 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
uu = list_act(u)
do t = 1, n_act_orb
tt = list_act(t)
P0tuvx(t,u,v,x) = act_two_rdm_spin_trace_mo(t,v,u,x)
P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x)
enddo
enddo
enddo

83
src/two_body_rdm/all_states_2_rdm.irp.f Normal file
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@ -0,0 +1,83 @@
BEGIN_PROVIDER [double precision, all_states_act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
implicit none
double precision, allocatable :: state_weights(:)
BEGIN_DOC
! all_states_act_two_rdm_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
END_DOC
allocate(state_weights(N_states))
state_weights = 1.d0/dble(N_states)
integer :: ispin
! condition for alpha/beta spin
ispin = 1
all_states_act_two_rdm_alpha_alpha_mo = 0.D0
call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
END_PROVIDER
BEGIN_PROVIDER [double precision, all_states_act_two_rdm_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
implicit none
double precision, allocatable :: state_weights(:)
BEGIN_DOC
! all_states_act_two_rdm_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
END_DOC
allocate(state_weights(N_states))
state_weights = 1.d0/dble(N_states)
integer :: ispin
! condition for alpha/beta spin
ispin = 2
all_states_act_two_rdm_beta_beta_mo = 0.d0
call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
END_PROVIDER
BEGIN_PROVIDER [double precision, all_states_act_two_rdm_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
implicit none
double precision, allocatable :: state_weights(:)
BEGIN_DOC
! all_states_act_two_rdm_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
! = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi>
END_DOC
allocate(state_weights(N_states))
state_weights = 1.d0/dble(N_states)
integer :: ispin
! condition for alpha/beta spin
print*,''
print*,''
print*,''
print*,'providint all_states_act_two_rdm_alpha_beta_mo '
ispin = 3
print*,'ispin = ',ispin
all_states_act_two_rdm_alpha_beta_mo = 0.d0
call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
END_PROVIDER
BEGIN_PROVIDER [double precision, all_states_act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)]
implicit none
BEGIN_DOC
! all_states_act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
! The active part of the two-electron energy can be computed as:
!
! \sum_{i,j,k,l = 1, n_act_orb} all_states_act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
!
! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l)
END_DOC
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
all_states_act_two_rdm_spin_trace_mo = 0.d0
integer :: i
call orb_range_all_states_two_rdm_openmp(all_states_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
END_PROVIDER

495
src/two_body_rdm/all_states_routines.irp.f Normal file
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@ -0,0 +1,495 @@
subroutine orb_range_all_states_two_rdm_openmp(big_array,dim1,norb,list_orb,list_orb_reverse,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
integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
double precision, intent(in) :: u_0(sze,N_st)
integer :: k
double precision, allocatable :: u_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
allocate(u_t(N_st,N_det))
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
enddo
call dtranspose( &
u_0, &
size(u_0, 1), &
u_t, &
size(u_t, 1), &
N_det, N_st)
call orb_range_all_states_two_rdm_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,1,N_det,0,1)
deallocate(u_t)
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
enddo
end
subroutine orb_range_all_states_two_rdm_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
implicit none
BEGIN_DOC
! Computes two-rdm
!
! Default should be 1,N_det,0,1
END_DOC
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
double precision, intent(in) :: u_t(N_st,N_det)
integer :: k
PROVIDE N_int
select case (N_int)
case (1)
call orb_range_all_states_two_rdm_openmp_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (2)
call orb_range_all_states_two_rdm_openmp_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (3)
call orb_range_all_states_two_rdm_openmp_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (4)
call orb_range_all_states_two_rdm_openmp_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case default
call orb_range_all_states_two_rdm_openmp_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
end select
end
BEGIN_TEMPLATE
subroutine orb_range_all_states_two_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,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
! 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)
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st)
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,allocatable :: c_contrib(:)
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
integer(bit_kind) :: orb_bitmask($N_int)
alpha_alpha = .False.
beta_beta = .False.
alpha_beta = .False.
spin_trace = .False.
if( ispin == 1)then
alpha_alpha = .True.
else if(ispin == 2)then
beta_beta = .True.
else if(ispin == 3)then
alpha_beta = .True.
else if(ispin == 4)then
spin_trace = .True.
else
print*,'Wrong parameter for ispin in general_two_rdm_dm_nstates_openmp_work'
print*,'ispin = ',ispin
stop
endif
PROVIDE N_int
call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
allocate(idx0(maxab))
do i=1,maxab
idx0(i) = i
enddo
! Prepare the array of all alpha single excitations
! -------------------------------------------------
PROVIDE N_int nthreads_davidson
!!$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($N_int,maxab), &
singles_a(maxab), &
singles_b(maxab), &
doubles(maxab), &
idx(maxab),c_contrib(N_st))
kcol_prev=-1
ASSERT (iend <= N_det)
ASSERT (istart > 0)
ASSERT (istep > 0)
!!$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_contrib = 0.d0
do l= 1, N_states
c_1(l) = u_t(l,l_a)
c_2(l) = u_t(l,k_a)
c_contrib(l) = c_1(l) * c_2(l)
enddo
call orb_range_off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,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:$N_int, lrow)
c_contrib = 0.d0
do l= 1, N_states
c_1(l) = u_t(l,l_a)
c_2(l) = u_t(l,k_a)
c_contrib(l) = c_1(l) * c_2(l)
enddo
if(alpha_beta.or.spin_trace.or.alpha_alpha)then
! increment the alpha/beta part for single excitations
call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
! increment the alpha/alpha part for single excitations
call orb_range_off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
endif
enddo
! Compute Hij for all alpha doubles
! ----------------------------------
if(alpha_alpha.or.spin_trace)then
do i=1,n_doubles
l_a = doubles(i)
ASSERT (l_a <= N_det)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
c_contrib = 0.d0
do l= 1, N_states
c_1(l) = u_t(l,l_a)
c_2(l) = u_t(l,k_a)
c_contrib(l) += c_1(l) * c_2(l)
enddo
call orb_range_off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
enddo
endif
! Single and double beta excitations
! ==================================
! Initial determinant is at k_a in alpha-major representation
! -----------------------------------------------------------------------
krow = psi_bilinear_matrix_rows(k_a)
kcol = psi_bilinear_matrix_columns(k_a)
tmp_det(1:$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_contrib = 0.d0
do l= 1, N_states
c_1(l) = u_t(l,l_a)
c_2(l) = u_t(l,k_a)
c_contrib(l) = c_1(l) * c_2(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_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,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_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,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_contrib = 0.d0
do l= 1, N_states
c_1(l) = u_t(l,l_a)
c_2(l) = u_t(l,k_a)
c_contrib(l) = c_1(l) * c_2(l)
enddo
call orb_range_off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,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_contrib = 0.d0
do l = 1, N_states
c_1(l) = u_t(l,k_a)
c_contrib(l) += c_1(l) * c_1(l)
enddo
call orb_range_diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_contrib,N_st,big_array,dim1,orb_bitmask,list_orb_reverse,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

36
src/two_body_rdm/orb_range_2_rdm.irp.f
View File

@ -1,11 +1,11 @@
BEGIN_PROVIDER [double precision, act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
BEGIN_PROVIDER [double precision, state_av_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(:)
BEGIN_DOC
! act_two_rdm_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
! state_av_act_two_rdm_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
END_DOC
allocate(state_weights(N_states))
@ -13,16 +13,16 @@
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,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
state_av_act_two_rdm_alpha_alpha_mo = 0.D0
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,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)]
BEGIN_PROVIDER [double precision, state_av_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(:)
BEGIN_DOC
! act_two_rdm_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
! state_av_act_two_rdm_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs
! = <Psi| a^{\dagger}_i a^{\dagger}_j a_l a_k |Psi>
END_DOC
allocate(state_weights(N_states))
@ -30,16 +30,16 @@
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,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
state_av_act_two_rdm_beta_beta_mo = 0.d0
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,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)]
BEGIN_PROVIDER [double precision, state_av_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(:)
BEGIN_DOC
! act_two_rdm_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
! state_av_act_two_rdm_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs
! = <Psi| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi>
END_DOC
allocate(state_weights(N_states))
@ -49,22 +49,22 @@
print*,''
print*,''
print*,''
print*,'providint act_two_rdm_alpha_beta_mo '
print*,'providint state_av_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,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
state_av_act_two_rdm_alpha_beta_mo = 0.d0
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,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)]
BEGIN_PROVIDER [double precision, state_av_act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
implicit none
BEGIN_DOC
! act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
! state_av_act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices
! The active part of the two-electron energy can be computed as:
!
! \sum_{i,j,k,l = 1, n_act_orb} act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
! \sum_{i,j,k,l = 1, n_act_orb} state_av_act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll >
!
! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l)
END_DOC
@ -74,10 +74,10 @@
integer :: ispin
! condition for alpha/beta spin
ispin = 4
act_two_rdm_spin_trace_mo = 0.d0
state_av_act_two_rdm_spin_trace_mo = 0.d0
integer :: i
call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
END_PROVIDER

20
src/two_body_rdm/orb_range_routines.irp.f
View File

@ -1,4 +1,4 @@
subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_0,N_st,sze)
subroutine orb_range_two_rdm_state_av_openmp(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_0,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
@ -31,7 +31,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,list
size(u_t, 1), &
N_det, N_st)
call orb_range_two_rdm_dm_nstates_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
call orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,1,N_det,0,1)
deallocate(u_t)
do k=1,N_st
@ -40,7 +40,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,list
end
subroutine orb_range_two_rdm_dm_nstates_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
subroutine orb_range_two_rdm_state_av_openmp_work(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
implicit none
BEGIN_DOC
@ -60,15 +60,15 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work(big_array,dim1,norb,list_orb
select case (N_int)
case (1)
call orb_range_two_rdm_dm_nstates_openmp_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
call orb_range_two_rdm_state_av_openmp_work_1(big_array,dim1,norb,list_orb,list_orb_reverse,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,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
call orb_range_two_rdm_state_av_openmp_work_2(big_array,dim1,norb,list_orb,list_orb_reverse,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,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
call orb_range_two_rdm_state_av_openmp_work_3(big_array,dim1,norb,list_orb,list_orb_reverse,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,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
call orb_range_two_rdm_state_av_openmp_work_4(big_array,dim1,norb,list_orb,list_orb_reverse,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,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
call orb_range_two_rdm_state_av_openmp_work_N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
end select
end
@ -76,7 +76,7 @@ end
BEGIN_TEMPLATE
subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
subroutine orb_range_two_rdm_state_av_openmp_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
implicit none
BEGIN_DOC
@ -130,7 +130,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
else if(ispin == 4)then
spin_trace = .True.
else
print*,'Wrong parameter for ispin in general_two_rdm_dm_nstates_openmp_work'
print*,'Wrong parameter for ispin in general_two_rdm_state_av_openmp_work'
print*,'ispin = ',ispin
stop
endif