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added transition two rdm
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eginer 2024-02-10 12:48:29 +01:00
parent 5b5df61960
commit 419ed79c49
7 changed files with 1771 additions and 0 deletions
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22
src/davidson/u0_wee_u0.irp.f
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@ -492,3 +492,25 @@ subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
deallocate (s_0, v_0) deallocate (s_0, v_0)
end end
BEGIN_PROVIDER [double precision, psi_energy_two_e_trans, (N_states, N_states)]
implicit none
BEGIN_DOC
! psi_energy_two_e_trans(istate,jstate) = <Psi_istate|W_ee |Psi_jstate>
END_dOC
integer :: i,j,istate,jstate
double precision :: hij, coef_i, coef_j
psi_energy_two_e_trans = 0.d0
do i = 1, N_det
do j = 1, N_det
call i_H_j_two_e(psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
do istate = 1, N_states
coef_i = psi_coef(i,istate)
do jstate = 1, N_states
coef_j = psi_coef(j,jstate)
psi_energy_two_e_trans(jstate,istate) += coef_i * coef_j * hij
enddo
enddo
enddo
enddo
END_PROVIDER

39
src/two_body_rdm/act_2_transition_rdm.irp.f Normal file
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@ -0,0 +1,39 @@
BEGIN_PROVIDER [double precision, act_2_rdm_trans_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states,N_states)]
implicit none
BEGIN_DOC
! act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2rdm_trans
!
! \sum_{\sigma,\sigma'}<Psi_{istate}| a^{\dagger}_{i \sigma} a^{\dagger}_{j \sigma'} a_{l \sigma'} a_{k \sigma} |Psi_{istate}>
!
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO AN ACTIVE SPACE DEFINED BY "list_act"
!
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec}^{act} * (N_{elec}^{act} - 1)
!
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
END_DOC
integer :: ispin
double precision :: wall_1, wall_2
! condition for beta/beta spin
print*,''
print*,'Providing act_2_rdm_trans_spin_trace_mo '
character*(128) :: name_file
name_file = 'act_2_rdm_trans_spin_trace_mo'
ispin = 4
act_2_rdm_trans_spin_trace_mo = 0.d0
call wall_time(wall_1)
! if(read_two_body_rdm_trans_spin_trace)then
! print*,'Reading act_2_rdm_trans_spin_trace_mo from disk ...'
! call read_array_two_rdm_trans(n_act_orb,N_states,act_2_rdm_trans_spin_trace_mo,name_file)
! else
call orb_range_2_trans_rdm_openmp(act_2_rdm_trans_spin_trace_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
! endif
! if(write_two_body_rdm_trans_spin_trace)then
! print*,'Writing act_2_rdm_trans_spin_trace_mo on disk ...'
! call write_array_two_rdm_trans(n_act_orb,n_states,act_2_rdm_trans_spin_trace_mo,name_file)
! call ezfio_set_two_body_rdm_trans_io_two_body_rdm_trans_spin_trace("Read")
! endif
act_2_rdm_trans_spin_trace_mo *= 2.d0
call wall_time(wall_2)
print*,'Wall time to provide act_2_rdm_trans_spin_trace_mo',wall_2 - wall_1
END_PROVIDER

88
src/two_body_rdm/example.irp.f
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@ -365,3 +365,91 @@ subroutine routine_full_mos
end end
subroutine routine_active_only_trans
implicit none
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate,jstate
BEGIN_DOC
! This routine computes the two electron repulsion within the active space using various providers
!
END_DOC
double precision :: vijkl,get_two_e_integral
double precision :: wee_tot(N_states,N_states),rdm_transtot
double precision :: spin_trace
double precision :: accu_tot
wee_tot = 0.d0
iorb = 1
jorb = 1
korb = 1
lorb = 1
vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
provide act_2_rdm_trans_spin_trace_mo
i = 1
j = 2
print*,'**************************'
print*,'**************************'
do jstate = 1, N_states
do istate = 1, N_states
!! PURE ACTIVE PART
!!
accu_tot = 0.d0
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_act_orb
jorb = list_act(j)
do k = 1, n_act_orb
korb = list_act(k)
do l = 1, n_act_orb
lorb = list_act(l)
! 1 2 1 2 2 1 2 1
! if(dabs(act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) - act_2_rdm_trans_spin_trace_mo(j,i,l,k,istate,jstate)).gt.1.d-10)then
! print*,'Error in act_2_rdm_trans_spin_trace_mo'
! print*,"dabs(act_2_rdm_trans_spin_trace_mo(i,j,k,l) - act_2_rdm_trans_spin_trace_mo(j,i,l,k)).gt.1.d-10"
! print*,i,j,k,l
! print*,act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate),act_2_rdm_trans_spin_trace_mo(j,i,l,k,istate,jstate),dabs(act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) - act_2_rdm_trans_spin_trace_mo(j,i,l,k,istate,jstate))
! endif
! 1 2 1 2 1 2 1 2
! if(dabs(act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) - act_2_rdm_trans_spin_trace_mo(k,l,i,j,istate,jstate)).gt.1.d-10)then
! print*,'Error in act_2_rdm_trans_spin_trace_mo'
! print*,"dabs(act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) - act_2_rdm_trans_spin_trace_mo(k,l,i,j,istate,jstate)).gt.1.d-10"
! print*,i,j,k,l
! print*,act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate),act_2_rdm_trans_spin_trace_mo(k,l,i,j,istate,jstate),dabs(act_2_rdm_trans_spin_trace_mo(i,j,k,l,istate,jstate) - act_2_rdm_trans_spin_trace_mo(k,l,i,j,istate,jstate))
! endif
vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
rdm_transtot = act_2_rdm_trans_spin_trace_mo(l,k,j,i,istate,jstate)
wee_tot(istate,jstate) += 0.5d0 * vijkl * rdm_transtot
enddo
enddo
enddo
enddo
print*,''
print*,''
print*,'Active space only energy for state ',istate,jstate
print*,'wee_tot = ',wee_tot(istate,jstate)
print*,'Full energy '
print*,'psi_energy_two_e(istate,jstate)= ',psi_energy_two_e_trans(istate,jstate)
print*,'--------------------------'
enddo
enddo
print*,'Wee from DM '
do istate = 1,N_states
write(*,'(100(F16.10,X))')wee_tot(1:N_states,istate)
enddo
print*,'Wee from Psi det'
do istate = 1,N_states
write(*,'(100(F16.10,X))')psi_energy_two_e_trans(1:N_states,istate)
enddo
end

34
src/two_body_rdm/io_two_rdm.irp.f
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@ -31,3 +31,37 @@ subroutine read_array_two_rdm(n_orb,nstates,array_tmp,name_file)
close(unit=i_unit_output) close(unit=i_unit_output)
end end
subroutine write_array_two_trans_rdm(n_orb,nstates,array_tmp,name_file)
implicit none
integer, intent(in) :: n_orb,nstates
character*(128), intent(in) :: name_file
double precision, intent(in) :: array_tmp(n_orb,n_orb,n_orb,n_orb,nstates,nstates)
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
PROVIDE ezfio_filename
output=trim(ezfio_filename)//'/work/'//trim(name_file)
i_unit_output = getUnitAndOpen(output,'W')
call lock_io()
write(i_unit_output)array_tmp
call unlock_io()
close(unit=i_unit_output)
end
subroutine read_array_two_trans_rdm(n_orb,nstates,array_tmp,name_file)
implicit none
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
integer, intent(in) :: n_orb,nstates
character*(128), intent(in) :: name_file
double precision, intent(out) :: array_tmp(n_orb,n_orb,n_orb,n_orb,N_states,nstates)
PROVIDE ezfio_filename
output=trim(ezfio_filename)//'/work/'//trim(name_file)
i_unit_output = getUnitAndOpen(output,'R')
call lock_io()
read(i_unit_output)array_tmp
call unlock_io()
close(unit=i_unit_output)
end

1
src/two_body_rdm/test_2_rdm.irp.f
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@ -4,5 +4,6 @@ program test_2_rdm
touch read_wf touch read_wf
call routine_active_only call routine_active_only
call routine_full_mos call routine_full_mos
call routine_active_only_trans
end end

585
src/two_rdm_routines/davidson_like_trans_2rdm.irp.f Normal file
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@ -0,0 +1,585 @@
subroutine orb_range_2_trans_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! if ispin == 1 :: alpha/alpha 2_rdm
! == 2 :: beta /beta 2_rdm
! == 3 :: alpha/beta + beta/alpha 2trans_rdm
! == 4 :: spin traced 2_rdm :: aa + bb + ab + ba
!
! notice that here it is the TRANSITION RDM THAT IS COMPUTED
!
! THE DIAGONAL PART IS THE USUAL ONE FOR A GIVEN STATE
! 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,N_st,N_st)
double precision, intent(in) :: u_0(sze,N_st)
integer :: k
double precision, allocatable :: u_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
PROVIDE mo_two_e_integrals_in_map
allocate(u_t(N_st,N_det))
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
enddo
call dtranspose( &
u_0, &
size(u_0, 1), &
u_t, &
size(u_t, 1), &
N_det, N_st)
call orb_range_2_trans_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,1,N_det,0,1)
deallocate(u_t)
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
enddo
end
subroutine orb_range_2_trans_rdm_openmp_work(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
implicit none
BEGIN_DOC
! Computes two-trans_rdm
!
! Default should be 1,N_det,0,1
END_DOC
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
integer, intent(in) :: dim1,norb,list_orb(norb),ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st,N_st)
double precision, intent(in) :: u_t(N_st,N_det)
integer :: k
PROVIDE N_int
select case (N_int)
case (1)
call orb_range_2_trans_rdm_openmp_work_1(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (2)
call orb_range_2_trans_rdm_openmp_work_2(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (3)
call orb_range_2_trans_rdm_openmp_work_3(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case (4)
call orb_range_2_trans_rdm_openmp_work_4(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
case default
call orb_range_2_trans_rdm_openmp_work_N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
end select
end
BEGIN_TEMPLATE
subroutine orb_range_2_trans_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
use omp_lib
implicit none
BEGIN_DOC
! Computes the two trans_rdm for the N_st vectors |u_t>
! if ispin == 1 :: alpha/alpha 2trans_rdm
! == 2 :: beta /beta 2trans_rdm
! == 3 :: alpha/beta 2trans_rdm
! == 4 :: spin traced 2trans_rdm :: aa + bb + 0.5 (ab + ba))
! The 2trans_rdm 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
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,N_st,N_st)
integer(omp_lock_kind) :: lock_2trans_rdm
integer :: i,j,k,l
integer :: k_a, k_b, l_a, l_b
integer :: krow, kcol
integer :: lrow, lcol
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
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
integer(bit_kind) :: orb_bitmask($N_int)
integer :: list_orb_reverse(mo_num)
integer, allocatable :: keys(:,:)
double precision, allocatable :: values(:,:,:)
integer :: nkeys,sze_buff
integer :: ll
alpha_alpha = .False.
beta_beta = .False.
alpha_beta = .False.
spin_trace = .False.
if( ispin == 1)then
alpha_alpha = .True.
else if(ispin == 2)then
beta_beta = .True.
else if(ispin == 3)then
alpha_beta = .True.
else if(ispin == 4)then
spin_trace = .True.
else
print*,'Wrong parameter for ispin in general_2_trans_rdm_state_av_openmp_work'
print*,'ispin = ',ispin
stop
endif
PROVIDE N_int
call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
sze_buff = 6 * norb + elec_alpha_num * elec_alpha_num * 60
list_orb_reverse = -1000
do i = 1, norb
list_orb_reverse(list_orb(i)) = i
enddo
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
allocate(idx0(maxab))
do i=1,maxab
idx0(i) = i
enddo
call omp_init_lock(lock_2trans_rdm)
! Prepare the array of all alpha single excitations
! -------------------------------------------------
PROVIDE N_int nthreads_davidson elec_alpha_num
!$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
!$OMP SHARED(psi_bilinear_matrix_rows, N_det,lock_2trans_rdm,&
!$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,elec_alpha_num, &
!$OMP istart, iend, istep, irp_here,list_orb_reverse, n_states, dim1, &
!$OMP ishift, idx0, u_t, maxab, alpha_alpha,beta_beta,alpha_beta,spin_trace,ispin,big_array,sze_buff,orb_bitmask) &
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i,c_1, &
!$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, nkeys, keys, values)
! Alpha/Beta double excitations
! =============================
nkeys = 0
allocate( keys(4,sze_buff), values(n_st,n_st,sze_buff))
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)
! print*,'nkeys before = ',nkeys
do ll = 1, N_states
do l= 1, N_states
c_1(l,ll) = u_t(ll,l_a) * u_t(l,k_a)
enddo
enddo
if(alpha_beta)then
! only ONE contribution
if (nkeys+1 .ge. sze_buff) then
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
endif
else if (spin_trace)then
! TWO contributions
if (nkeys+2 .ge. sze_buff) then
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
endif
endif
call orb_range_off_diag_double_to_all_states_ab_trans_rdm_buffer(tmp_det,tmp_det2,c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
enddo
endif
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
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 ll= 1, N_states
do l= 1, N_states
c_1(l,ll) = u_t(ll,l_a) * u_t(l,k_a)
enddo
enddo
if(alpha_beta.or.spin_trace.or.alpha_alpha)then
! increment the alpha/beta part for single excitations
if (nkeys+ 2 * elec_alpha_num .ge. sze_buff) then
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
endif
call orb_range_off_diag_single_to_all_states_ab_trans_rdm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! increment the alpha/alpha part for single excitations
if (nkeys+4 * elec_alpha_num .ge. sze_buff ) then
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
endif
call orb_range_off_diag_single_to_all_states_aa_trans_rdm_buffer(tmp_det,tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
endif
enddo
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
! 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)
do ll= 1, N_states
do l= 1, N_states
c_1(l,ll) = u_t(ll,l_a) * u_t(l,k_a)
enddo
enddo
if (nkeys+4 .ge. sze_buff) then
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
endif
call orb_range_off_diag_double_to_all_states_aa_trans_rdm_buffer(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
enddo
endif
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
! 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 ll= 1, N_states
do l= 1, N_states
c_1(l,ll) = u_t(ll,l_a) * u_t(l,k_a)
enddo
enddo
if(alpha_beta.or.spin_trace.or.beta_beta)then
! increment the alpha/beta part for single excitations
if (nkeys+2 * elec_alpha_num .ge. sze_buff ) then
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
endif
call orb_range_off_diag_single_to_all_states_ab_trans_rdm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! increment the beta /beta part for single excitations
if (nkeys+4 * elec_alpha_num .ge. sze_buff) then
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
endif
call orb_range_off_diag_single_to_all_states_bb_trans_rdm_buffer(tmp_det, tmp_det2,c_1,N_st,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
endif
enddo
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
! 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)
do ll= 1, N_states
do l= 1, N_states
c_1(l,ll) = u_t(ll,l_a) * u_t(l,k_a)
enddo
enddo
if (nkeys+4 .ge. sze_buff) then
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
endif
call orb_range_off_diag_double_to_all_states_trans_rdm_bb_buffer(tmp_det(1,2),psi_det_beta_unique(1, lcol),c_1,N_st,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
! print*,'to do orb_range_off_diag_double_to_2_trans_rdm_bb_dm_buffer'
ASSERT (l_a <= N_det)
enddo
endif
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
! 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,N_states)
do ll = 1, N_states
do l = 1, N_states
c_1(l,ll) = u_t(ll,k_a) * u_t(l,k_a)
enddo
enddo
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
call orb_range_diag_to_all_states_2_rdm_trans_buffer(tmp_det,c_1,N_states,orb_bitmask,list_orb_reverse,ispin,sze_buff,nkeys,keys,values)
call update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2trans_rdm)
nkeys = 0
end do
!$OMP END DO
deallocate(buffer, singles_a, singles_b, doubles, idx, keys, values)
!$OMP END PARALLEL
end
SUBST [ N_int ]
1;;
2;;
3;;
4;;
N_int;;
END_TEMPLATE
subroutine update_keys_values_n_states_trans(keys,values,nkeys,dim1,n_st,big_array,lock_2rdm)
use omp_lib
implicit none
integer, intent(in) :: n_st,nkeys,dim1
integer, intent(in) :: keys(4,nkeys)
double precision, intent(in) :: values(n_st,n_st,nkeys)
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1,n_st,n_st)
integer(omp_lock_kind),intent(inout):: lock_2rdm
integer :: i,h1,h2,p1,p2,istate,jstate
call omp_set_lock(lock_2rdm)
! print*,'*************'
! print*,'updating'
! print*,'nkeys',nkeys
do i = 1, nkeys
h1 = keys(1,i)
h2 = keys(2,i)
p1 = keys(3,i)
p2 = keys(4,i)
do jstate = 1, N_st
do istate = 1, N_st
!! print*,h1,h2,p1,p2,values(istate,i)
big_array(h1,h2,p1,p2,istate,jstate) += values(istate,jstate,i)
enddo
enddo
enddo
call omp_unset_lock(lock_2rdm)
end

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src/two_rdm_routines/update_trans_rdm.irp.f Normal file
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