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getting there with active orbitals

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This commit is contained in:
Emmanuel Giner 2019-06-28 20:45:07 +02:00
parent de7e1f7095
commit 78fe995f55
5 changed files with 248 additions and 57 deletions
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33
src/bitmask/bitmasks_routines.irp.f
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@ -33,7 +33,7 @@ subroutine bitstring_to_list( string, list, n_elements, Nint)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Gives the inidices(+1) of the bits set to 1 in the bit string ! Gives the indices(+1) of the bits set to 1 in the bit string
END_DOC END_DOC
integer, intent(in) :: Nint integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint) integer(bit_kind), intent(in) :: string(Nint)
@ -213,3 +213,34 @@ subroutine print_spindet(string,Nint)
print *, trim(output(1)) print *, trim(output(1))
end end
logical function is_integer_in_string(bite,string,Nint)
use bitmasks
implicit none
integer, intent(in) :: bite,Nint
integer(bit_kind), intent(in) :: string(Nint)
integer(bit_kind) :: string_bite(Nint)
integer :: i,itot,itot_and
character*(2048) :: output(1)
string_bite = 0_bit_kind
call set_bit_to_integer(bite,string_bite,Nint)
itot = 0
itot_and = 0
is_integer_in_string = .False.
!print*,''
!print*,''
!print*,'bite = ',bite
!call bitstring_to_str( output(1), string_bite, Nint )
! print *, trim(output(1))
!call bitstring_to_str( output(1), string, Nint )
! print *, trim(output(1))
do i = 1, Nint
itot += popcnt(string(i))
itot_and += popcnt(ior(string(i),string_bite(i)))
enddo
!print*,'itot,itot_and',itot,itot_and
if(itot == itot_and)then
is_integer_in_string = .True.
endif
!pause
end

29
src/casscf/get_energy.irp.f
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@ -2,20 +2,39 @@ program print_2rdm
implicit none implicit none
read_wf = .True. read_wf = .True.
touch read_wf touch read_wf
call routine
end
subroutine routine
integer :: i,j,k,l integer :: i,j,k,l
integer :: ii,jj,kk,ll
double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral
thr = 1.d-10 thr = 1.d-10
accu = 0.d0 accu = 0.d0
do l = 1, mo_num do ll = 1, n_act_orb
do k = 1, mo_num l = list_act(ll)
do j = 1, mo_num do kk = 1, n_act_orb
do i = 1, mo_num k = list_act(kk)
do jj = 1, n_act_orb
j = list_act(jj)
do ii = 1, n_act_orb
i = list_act(ii)
integral = get_two_e_integral(i,j,k,l,mo_integrals_map) integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
accu(1) += act_two_rdm_spin_trace_mo(i,j,k,l) * integral accu(1) += act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
!if(dabs(act_two_rdm_spin_trace_mo(ii,jj,kk,ll)).gt.thr)then
!print*,'',ii,jj,kk,ll,act_two_rdm_spin_trace_mo(ii,jj,kk,ll)*integral
!print*,'accu',accu(1)
!endif
enddo enddo
enddo enddo
enddo enddo
enddo enddo
print*,'accu = ',accu(1) print*,'accu = ',accu(1)
print*,'psi_energy_two_e = ',psi_energy_two_e
!double precision :: hij
!call i_H_j_double_alpha_beta(psi_det(1,1,1),psi_det(1,1,2),N_int,hij)
!print*,'hij * 2',hij * psi_coef(1,1) * psi_coef(2,1) * 2.d0
!print*,'psi diag = ',psi_energy_two_e - hij * psi_coef(1,1) * psi_coef(2,1) * 2.d0
end end

42
src/two_body_rdm/general_2rdm_routines.irp.f
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@ -1,4 +1,4 @@
subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,state_weights,ispin,u_0,N_st,sze) 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)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -13,6 +13,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,stat
END_DOC END_DOC
integer, intent(in) :: N_st,sze integer, intent(in) :: N_st,sze
integer, intent(in) :: dim1,norb,list_orb(norb),ispin 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) double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
double precision, intent(in) :: u_0(sze,N_st),state_weights(N_st) double precision, intent(in) :: u_0(sze,N_st),state_weights(N_st)
@ -30,7 +31,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,stat
size(u_t, 1), & size(u_t, 1), &
N_det, N_st) 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) 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)
deallocate(u_t) deallocate(u_t)
do k=1,N_st do k=1,N_st
@ -39,7 +40,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,stat
end 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) 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)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -49,23 +50,25 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work(big_array,dim1,norb,list_orb
END_DOC END_DOC
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
integer, intent(in) :: dim1,norb,list_orb(norb),ispin 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) double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st) double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st)
integer :: k
PROVIDE N_int PROVIDE N_int
select case (N_int) select case (N_int)
case (1) 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) 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)
case (2) 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) 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)
case (3) 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) 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)
case (4) 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) 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)
case default 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) 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)
end select end select
end end
@ -73,7 +76,7 @@ end
BEGIN_TEMPLATE BEGIN_TEMPLATE
subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep) subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -89,6 +92,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st) double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st)
integer, intent(in) :: dim1,norb,list_orb(norb),ispin integer, intent(in) :: dim1,norb,list_orb(norb),ispin
integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1) double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
integer :: i,j,k,l integer :: i,j,k,l
@ -112,6 +116,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
double precision :: c_average double precision :: c_average
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
integer(bit_kind) :: orb_bitmask($N_int)
alpha_alpha = .False. alpha_alpha = .False.
beta_beta = .False. beta_beta = .False.
alpha_beta = .False. alpha_beta = .False.
@ -130,6 +135,9 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
stop stop
endif 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 maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
allocate(idx0(maxab)) allocate(idx0(maxab))
@ -242,7 +250,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
c_2(l) = u_t(l,k_a) c_2(l) = u_t(l,k_a)
c_average += c_1(l) * c_2(l) * state_weights(l) c_average += c_1(l) * c_2(l) * state_weights(l)
enddo enddo
call orb_range_off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_average,big_array,dim1,norb,list_orb,ispin) call orb_range_off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
enddo enddo
endif endif
@ -319,9 +327,9 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
enddo enddo
if(alpha_beta.or.spin_trace.or.alpha_alpha)then if(alpha_beta.or.spin_trace.or.alpha_alpha)then
! increment the alpha/beta part for single excitations ! 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) 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)
! increment the alpha/alpha part for single excitations ! 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) 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 endif
enddo enddo
@ -344,7 +352,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
c_2(l) = u_t(l,k_a) c_2(l) = u_t(l,k_a)
c_average += c_1(l) * c_2(l) * state_weights(l) c_average += c_1(l) * c_2(l) * state_weights(l)
enddo enddo
call orb_range_off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,big_array,dim1,norb,list_orb,ispin) call orb_range_off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
enddo enddo
endif endif
@ -411,9 +419,9 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
enddo enddo
if(alpha_beta.or.spin_trace.or.beta_beta)then if(alpha_beta.or.spin_trace.or.beta_beta)then
! increment the alpha/beta part for single excitations ! 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) 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)
! increment the beta /beta part for single excitations ! 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) 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 endif
enddo enddo
@ -435,7 +443,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
c_2(l) = u_t(l,k_a) c_2(l) = u_t(l,k_a)
c_average += c_1(l) * c_2(l) * state_weights(l) c_average += c_1(l) * c_2(l) * state_weights(l)
enddo enddo
call orb_range_off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_average,big_array,dim1,norb,list_orb,ispin) call orb_range_off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
ASSERT (l_a <= N_det) ASSERT (l_a <= N_det)
enddo enddo
@ -467,7 +475,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
c_average += c_1(l) * c_1(l) * state_weights(l) c_average += c_1(l) * c_1(l) * state_weights(l)
enddo enddo
call orb_range_diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_average,big_array,dim1,norb,list_orb,ispin) call orb_range_diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
end do end do
!!$OMP END DO !!$OMP END DO

10
src/two_body_rdm/orb_range_2_rdm.irp.f
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@ -10,7 +10,7 @@
! condition for alpha/beta spin ! condition for alpha/beta spin
ispin = 1 ispin = 1
act_two_rdm_alpha_alpha_mo = 0.D0 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)) 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))
END_PROVIDER END_PROVIDER
@ -23,7 +23,7 @@
! condition for alpha/beta spin ! condition for alpha/beta spin
ispin = 2 ispin = 2
act_two_rdm_beta_beta_mo = 0.d0 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)) 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))
END_PROVIDER END_PROVIDER
@ -41,7 +41,7 @@
ispin = 3 ispin = 3
print*,'ispin = ',ispin print*,'ispin = ',ispin
act_two_rdm_alpha_beta_mo = 0.d0 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)) 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))
END_PROVIDER END_PROVIDER
@ -55,7 +55,9 @@
! condition for alpha/beta spin ! condition for alpha/beta spin
ispin = 4 ispin = 4
act_two_rdm_spin_trace_mo = 0.d0 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)) 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))
END_PROVIDER END_PROVIDER

189
src/two_body_rdm/routines_compute_2rdm_orb_range.irp.f
View File

@ -1,14 +1,15 @@
subroutine orb_range_diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,norb,list_orb) subroutine orb_range_diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,orb_bitmask)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the DIAGONAL PART of the alpha/beta two body rdm in a specific range of orbitals ! 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 ! c_1 is supposed to be a scalar quantity, such as state averaged coef
END_DOC END_DOC
implicit none implicit none
integer, intent(in) :: dim1,norb,list_orb(norb) integer, intent(in) :: dim1
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1) double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
integer(bit_kind), intent(in) :: det_1(N_int,2) integer(bit_kind), intent(in) :: det_1(N_int,2)
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
double precision, intent(in) :: c_1 double precision, intent(in) :: c_1
integer :: occ(N_int*bit_kind_size,2) integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2) integer :: n_occ_ab(2)
@ -24,21 +25,32 @@
end end
subroutine orb_range_diagonal_contrib_to_all_two_rdm_dm(det_1,c_1,big_array,dim1,norb,list_orb,ispin) subroutine orb_range_diagonal_contrib_to_all_two_rdm_dm(det_1,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the DIAGONAL PART of ALL THREE two body rdm ! routine that update the DIAGONAL PART of ALL THREE two body rdm
END_DOC END_DOC
implicit none implicit none
integer, intent(in) :: dim1,norb,list_orb(norb),ispin integer, intent(in) :: dim1,ispin
integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1) double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
integer(bit_kind), intent(in) :: det_1(N_int,2) integer(bit_kind), intent(in) :: det_1(N_int,2)
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
double precision, intent(in) :: c_1 double precision, intent(in) :: c_1
integer :: occ(N_int*bit_kind_size,2) integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2) integer :: n_occ_ab(2)
integer :: i,j,h1,h2,istate integer :: i,j,h1,h2,istate
integer(bit_kind) :: det_1_act(N_int,2)
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
do i = 1, N_int
det_1_act(i,1) = iand(det_1(i,1),orb_bitmask(i))
det_1_act(i,2) = iand(det_1(i,2),orb_bitmask(i))
enddo
!print*,'ahah'
!call debug_det(det_1_act,N_int)
!pause
alpha_alpha = .False. alpha_alpha = .False.
beta_beta = .False. beta_beta = .False.
alpha_beta = .False. alpha_beta = .False.
@ -55,29 +67,43 @@
BEGIN_DOC BEGIN_DOC
! no factor 1/2 have to be taken into account as the permutations are already taken into account ! no factor 1/2 have to be taken into account as the permutations are already taken into account
END_DOC END_DOC
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int) call bitstring_to_list_ab(det_1_act, occ, n_occ_ab, N_int)
logical :: is_integer_in_string
integer :: i1,i2
if(alpha_beta)then if(alpha_beta)then
do i = 1, n_occ_ab(1) do i = 1, n_occ_ab(1)
h1 = occ(i,1) i1 = occ(i,1)
! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
do j = 1, n_occ_ab(2) do j = 1, n_occ_ab(2)
h2 = occ(j,2) ! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
i2 = occ(j,2)
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2) += c_1 big_array(h1,h2,h1,h2) += c_1
enddo enddo
enddo enddo
else if (alpha_alpha)then else if (alpha_alpha)then
do i = 1, n_occ_ab(1) do i = 1, n_occ_ab(1)
h1 = occ(i,1) i1 = occ(i,1)
! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
do j = 1, n_occ_ab(1) do j = 1, n_occ_ab(1)
h2 = occ(j,1) i2 = occ(j,1)
! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2) += 0.5d0 * c_1 big_array(h1,h2,h1,h2) += 0.5d0 * c_1
big_array(h1,h2,h2,h1) -= 0.5d0 * c_1 big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
enddo enddo
enddo enddo
else if (beta_beta)then else if (beta_beta)then
do i = 1, n_occ_ab(2) do i = 1, n_occ_ab(2)
h1 = occ(i,2) i1 = occ(i,2)
! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
do j = 1, n_occ_ab(2) do j = 1, n_occ_ab(2)
h2 = occ(j,2) i2 = occ(j,2)
! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2) += 0.5d0 * c_1 big_array(h1,h2,h1,h2) += 0.5d0 * c_1
big_array(h1,h2,h2,h1) -= 0.5d0 * c_1 big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
enddo enddo
@ -85,25 +111,38 @@
else if(spin_trace)then else if(spin_trace)then
! 0.5 * (alpha beta + beta alpha) ! 0.5 * (alpha beta + beta alpha)
do i = 1, n_occ_ab(1) do i = 1, n_occ_ab(1)
h1 = occ(i,1) i1 = occ(i,1)
! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
do j = 1, n_occ_ab(2) do j = 1, n_occ_ab(2)
h2 = occ(j,2) i2 = occ(j,2)
! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2) += 0.5d0 * (c_1 ) big_array(h1,h2,h1,h2) += 0.5d0 * (c_1 )
big_array(h2,h1,h2,h1) += 0.5d0 * (c_1 ) big_array(h2,h1,h2,h1) += 0.5d0 * (c_1 )
enddo enddo
enddo enddo
!stop
do i = 1, n_occ_ab(1) do i = 1, n_occ_ab(1)
h1 = occ(i,1) i1 = occ(i,1)
! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
do j = 1, n_occ_ab(1) do j = 1, n_occ_ab(1)
h2 = occ(j,1) i2 = occ(j,1)
! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2) += 0.5d0 * c_1 big_array(h1,h2,h1,h2) += 0.5d0 * c_1
big_array(h1,h2,h2,h1) -= 0.5d0 * c_1 big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
enddo enddo
enddo enddo
do i = 1, n_occ_ab(2) do i = 1, n_occ_ab(2)
h1 = occ(i,2) i1 = occ(i,2)
! if(.not.is_integer_in_string(i1,orb_bitmask,N_int))cycle
do j = 1, n_occ_ab(2) do j = 1, n_occ_ab(2)
h2 = occ(j,2) i2 = occ(j,2)
! if(.not.is_integer_in_string(i2,orb_bitmask,N_int))cycle
h1 = list_orb_reverse(i1)
h2 = list_orb_reverse(i2)
big_array(h1,h2,h1,h2) += 0.5d0 * c_1 big_array(h1,h2,h1,h2) += 0.5d0 * c_1
big_array(h1,h2,h2,h1) -= 0.5d0 * c_1 big_array(h1,h2,h2,h1) -= 0.5d0 * c_1
enddo enddo
@ -112,20 +151,23 @@
end 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) subroutine orb_range_off_diagonal_double_to_two_rdm_ab_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for DOUBLE EXCITATIONS ! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for DOUBLE EXCITATIONS
END_DOC END_DOC
implicit none implicit none
integer, intent(in) :: dim1,norb,list_orb(norb),ispin integer, intent(in) :: dim1,ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1) 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) :: 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 double precision, intent(in) :: c_1
integer :: i,j,h1,h2,p1,p2,istate integer :: i,j,h1,h2,p1,p2,istate
integer :: exc(0:2,2,2) integer :: exc(0:2,2,2)
double precision :: phase double precision :: phase
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
logical :: is_integer_in_string
alpha_alpha = .False. alpha_alpha = .False.
beta_beta = .False. beta_beta = .False.
alpha_beta = .False. alpha_beta = .False.
@ -139,28 +181,52 @@
else if(ispin == 4)then else if(ispin == 4)then
spin_trace = .True. spin_trace = .True.
endif endif
!print*,''
!do i = 1, mo_num
! print*,'list_orb',i,list_orb_reverse(i)
!enddo
call get_double_excitation(det_1,det_2,exc,phase,N_int) call get_double_excitation(det_1,det_2,exc,phase,N_int)
h1 = exc(1,1,1) h1 = exc(1,1,1)
!print*,'h1',h1
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
h1 = list_orb_reverse(h1)
!print*,'passed h1 = ',h1
h2 = exc(1,1,2) h2 = exc(1,1,2)
!print*,'h2',h2
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
h2 = list_orb_reverse(h2)
!print*,'passed h2 = ',h2
p1 = exc(1,2,1) p1 = exc(1,2,1)
!print*,'p1',p1
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
p1 = list_orb_reverse(p1)
!print*,'passed p1 = ',p1
p2 = exc(1,2,2) p2 = exc(1,2,2)
!print*,'p2',p2
if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
p2 = list_orb_reverse(p2)
!print*,'passed p2 = ',p2
if(alpha_beta)then if(alpha_beta)then
big_array(h1,h2,p1,p2) += c_1 * phase big_array(h1,h2,p1,p2) += c_1 * phase
else if(spin_trace)then else if(spin_trace)then
big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
big_array(p1,p2,h1,h2) += 0.5d0 * c_1 * phase big_array(p1,p2,h1,h2) += 0.5d0 * c_1 * phase
!print*,'h1,h2,p1,p2',h1,h2,p1,p2
!print*,'',big_array(h1,h2,p1,p2)
endif endif
end 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) subroutine orb_range_off_diagonal_single_to_two_rdm_ab_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for SINGLE EXCITATIONS ! routine that update the OFF DIAGONAL PART of the alpha/beta 2RDM only for SINGLE EXCITATIONS
END_DOC END_DOC
implicit none implicit none
integer, intent(in) :: dim1,norb,list_orb(norb),ispin integer, intent(in) :: dim1,ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1) 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) :: 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 double precision, intent(in) :: c_1
integer :: occ(N_int*bit_kind_size,2) integer :: occ(N_int*bit_kind_size,2)
@ -170,6 +236,7 @@
double precision :: phase double precision :: phase
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
logical :: is_integer_in_string
alpha_alpha = .False. alpha_alpha = .False.
beta_beta = .False. beta_beta = .False.
alpha_beta = .False. alpha_beta = .False.
@ -190,17 +257,29 @@
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
! Mono alpha ! Mono alpha
h1 = exc(1,1,1) 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) 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) do i = 1, n_occ_ab(2)
h2 = occ(i,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 big_array(h1,h2,p1,h2) += c_1 * phase
enddo enddo
else else
! Mono beta ! Mono beta
h1 = exc(1,1,2) 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) 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) do i = 1, n_occ_ab(1)
h2 = occ(i,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 big_array(h2,h1,h2,p1) += c_1 * phase
enddo enddo
endif endif
@ -208,18 +287,30 @@
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
! Mono alpha ! Mono alpha
h1 = exc(1,1,1) 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) 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) do i = 1, n_occ_ab(2)
h2 = occ(i,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(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
enddo enddo
else else
! Mono beta ! Mono beta
h1 = exc(1,1,2) 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) 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) do i = 1, n_occ_ab(1)
h2 = occ(i,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(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
enddo enddo
@ -227,15 +318,17 @@
endif endif
end 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) subroutine orb_range_off_diagonal_single_to_two_rdm_aa_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for SINGLE EXCITATIONS ! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for SINGLE EXCITATIONS
END_DOC END_DOC
use bitmasks use bitmasks
implicit none implicit none
integer, intent(in) :: dim1,norb,list_orb(norb),ispin integer, intent(in) :: dim1,ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1) 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) :: 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 double precision, intent(in) :: c_1
integer :: occ(N_int*bit_kind_size,2) integer :: occ(N_int*bit_kind_size,2)
@ -245,6 +338,7 @@
double precision :: phase double precision :: phase
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
logical :: is_integer_in_string
alpha_alpha = .False. alpha_alpha = .False.
beta_beta = .False. beta_beta = .False.
alpha_beta = .False. alpha_beta = .False.
@ -265,9 +359,15 @@
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
! Mono alpha ! Mono alpha
h1 = exc(1,1,1) 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) 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(1) do i = 1, n_occ_ab(1)
h2 = occ(i,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(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
@ -280,15 +380,17 @@
endif endif
end 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) subroutine orb_range_off_diagonal_single_to_two_rdm_bb_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for SINGLE EXCITATIONS ! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for SINGLE EXCITATIONS
END_DOC END_DOC
implicit none implicit none
integer, intent(in) :: dim1,norb,list_orb(norb),ispin integer, intent(in) :: dim1,ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1) 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) :: 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 double precision, intent(in) :: c_1
@ -298,6 +400,7 @@
integer :: exc(0:2,2,2) integer :: exc(0:2,2,2)
double precision :: phase double precision :: phase
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
logical :: is_integer_in_string
alpha_alpha = .False. alpha_alpha = .False.
beta_beta = .False. beta_beta = .False.
alpha_beta = .False. alpha_beta = .False.
@ -321,10 +424,16 @@
else else
! Mono beta ! Mono beta
h1 = exc(1,1,2) 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) p1 = exc(1,2,2)
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
p1 = list_orb_reverse(p1)
do istate = 1, N_states do istate = 1, N_states
do i = 1, n_occ_ab(2) do i = 1, n_occ_ab(2)
h2 = occ(i,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(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
@ -337,15 +446,17 @@
end 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) subroutine orb_range_off_diagonal_double_to_two_rdm_aa_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for DOUBLE EXCITATIONS ! routine that update the OFF DIAGONAL PART of the alpha/alpha 2RDM only for DOUBLE EXCITATIONS
END_DOC END_DOC
implicit none implicit none
integer, intent(in) :: dim1,norb,list_orb(norb),ispin integer, intent(in) :: dim1,ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1) double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int) integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(in) :: c_1 double precision, intent(in) :: c_1
integer :: i,j,h1,h2,p1,p2,istate integer :: i,j,h1,h2,p1,p2,istate
@ -353,6 +464,7 @@
double precision :: phase double precision :: phase
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
logical :: is_integer_in_string
alpha_alpha = .False. alpha_alpha = .False.
beta_beta = .False. beta_beta = .False.
alpha_beta = .False. alpha_beta = .False.
@ -368,9 +480,17 @@
endif endif
call get_double_excitation_spin(det_1,det_2,exc,phase,N_int) call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
h1 =exc(1,1) h1 =exc(1,1)
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
h1 = list_orb_reverse(h1)
h2 =exc(2,1) h2 =exc(2,1)
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
h2 = list_orb_reverse(h2)
p1 =exc(1,2) p1 =exc(1,2)
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
p1 = list_orb_reverse(p1)
p2 =exc(2,2) p2 =exc(2,2)
if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
p2 = list_orb_reverse(p2)
if(alpha_alpha.or.spin_trace)then if(alpha_alpha.or.spin_trace)then
do istate = 1, N_states do istate = 1, N_states
big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
@ -382,22 +502,25 @@
endif endif
end 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) subroutine orb_range_off_diagonal_double_to_two_rdm_bb_dm(det_1,det_2,c_1,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC
! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for DOUBLE EXCITATIONS ! routine that update the OFF DIAGONAL PART of the beta /beta 2RDM only for DOUBLE EXCITATIONS
END_DOC END_DOC
implicit none implicit none
integer, intent(in) :: dim1,norb,list_orb(norb),ispin integer, intent(in) :: dim1,ispin
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1) double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int) integer(bit_kind), intent(in) :: det_1(N_int),det_2(N_int)
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
integer, intent(in) :: list_orb_reverse(mo_num)
double precision, intent(in) :: c_1 double precision, intent(in) :: c_1
integer :: i,j,h1,h2,p1,p2,istate integer :: i,j,h1,h2,p1,p2,istate
integer :: exc(0:2,2) integer :: exc(0:2,2)
double precision :: phase double precision :: phase
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
logical :: is_integer_in_string
alpha_alpha = .False. alpha_alpha = .False.
beta_beta = .False. beta_beta = .False.
alpha_beta = .False. alpha_beta = .False.
@ -414,9 +537,17 @@
call get_double_excitation_spin(det_1,det_2,exc,phase,N_int) call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
h1 =exc(1,1) h1 =exc(1,1)
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
h1 = list_orb_reverse(h1)
h2 =exc(2,1) h2 =exc(2,1)
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
h2 = list_orb_reverse(h2)
p1 =exc(1,2) p1 =exc(1,2)
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
p1 = list_orb_reverse(p1)
p2 =exc(2,2) p2 =exc(2,2)
if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
p2 = list_orb_reverse(p2)
if(beta_beta.or.spin_trace)then if(beta_beta.or.spin_trace)then
big_array(h1,h2,p1,p2) += 0.5d0 * c_1* phase big_array(h1,h2,p1,p2) += 0.5d0 * c_1* phase
big_array(h1,h2,p2,p1) -= 0.5d0 * c_1* phase big_array(h1,h2,p2,p1) -= 0.5d0 * c_1* phase