mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 19:13:29 +01:00
getting there with active orbitals
This commit is contained in:
Emmanuel Giner
parent
de7e1f7095
commit
78fe995f55
@ -33,7 +33,7 @@ subroutine bitstring_to_list( string, list, n_elements, Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Gives the inidices(+1) of the bits set to 1 in the bit string
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! Gives the indices(+1) of the bits set to 1 in the bit string
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint)
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@ -213,3 +213,34 @@ subroutine print_spindet(string,Nint)
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print *, trim(output(1))
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end
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logical function is_integer_in_string(bite,string,Nint)
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use bitmasks
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implicit none
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integer, intent(in) :: bite,Nint
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integer(bit_kind), intent(in) :: string(Nint)
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integer(bit_kind) :: string_bite(Nint)
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integer :: i,itot,itot_and
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character*(2048) :: output(1)
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string_bite = 0_bit_kind
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call set_bit_to_integer(bite,string_bite,Nint)
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itot = 0
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itot_and = 0
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is_integer_in_string = .False.
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!print*,''
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!print*,''
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!print*,'bite = ',bite
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!call bitstring_to_str( output(1), string_bite, Nint )
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! print *, trim(output(1))
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!call bitstring_to_str( output(1), string, Nint )
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! print *, trim(output(1))
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do i = 1, Nint
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itot += popcnt(string(i))
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itot_and += popcnt(ior(string(i),string_bite(i)))
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enddo
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!print*,'itot,itot_and',itot,itot_and
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if(itot == itot_and)then
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is_integer_in_string = .True.
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endif
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!pause
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end
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@ -2,20 +2,39 @@ program print_2rdm
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implicit none
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read_wf = .True.
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touch read_wf
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call routine
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end
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subroutine routine
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integer :: i,j,k,l
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integer :: ii,jj,kk,ll
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double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral
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thr = 1.d-10
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accu = 0.d0
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do l = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do i = 1, mo_num
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do ll = 1, n_act_orb
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l = list_act(ll)
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do kk = 1, n_act_orb
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k = list_act(kk)
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do jj = 1, n_act_orb
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j = list_act(jj)
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do ii = 1, n_act_orb
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i = list_act(ii)
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integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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accu(1) += act_two_rdm_spin_trace_mo(i,j,k,l) * integral
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accu(1) += act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
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!if(dabs(act_two_rdm_spin_trace_mo(ii,jj,kk,ll)).gt.thr)then
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!print*,'',ii,jj,kk,ll,act_two_rdm_spin_trace_mo(ii,jj,kk,ll)*integral
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!print*,'accu',accu(1)
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!endif
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enddo
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enddo
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enddo
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enddo
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print*,'accu = ',accu(1)
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print*,'accu = ',accu(1)
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print*,'psi_energy_two_e = ',psi_energy_two_e
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!double precision :: hij
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!call i_H_j_double_alpha_beta(psi_det(1,1,1),psi_det(1,1,2),N_int,hij)
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!print*,'hij * 2',hij * psi_coef(1,1) * psi_coef(2,1) * 2.d0
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!print*,'psi diag = ',psi_energy_two_e - hij * psi_coef(1,1) * psi_coef(2,1) * 2.d0
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end
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@ -1,4 +1,4 @@
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subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,state_weights,ispin,u_0,N_st,sze)
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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)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -13,6 +13,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,stat
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END_DOC
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integer, intent(in) :: N_st,sze
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integer, intent(in) :: dim1,norb,list_orb(norb),ispin
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integer, intent(in) :: list_orb_reverse(mo_num)
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
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double precision, intent(in) :: u_0(sze,N_st),state_weights(N_st)
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@ -30,7 +31,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,stat
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size(u_t, 1), &
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N_det, N_st)
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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)
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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)
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deallocate(u_t)
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do k=1,N_st
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@ -39,7 +40,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp(big_array,dim1,norb,list_orb,stat
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end
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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)
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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)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -49,23 +50,25 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work(big_array,dim1,norb,list_orb
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END_DOC
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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integer, intent(in) :: dim1,norb,list_orb(norb),ispin
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integer, intent(in) :: list_orb_reverse(mo_num)
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
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double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st)
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integer :: k
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PROVIDE N_int
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select case (N_int)
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case (1)
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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)
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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)
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case (2)
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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)
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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)
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case (3)
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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)
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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)
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case (4)
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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)
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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)
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case default
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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)
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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)
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end select
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end
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@ -73,7 +76,7 @@ end
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BEGIN_TEMPLATE
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subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,list_orb,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,list_orb,list_orb_reverse,state_weights,ispin,u_t,N_st,sze,istart,iend,ishift,istep)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -89,6 +92,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
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integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
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double precision, intent(in) :: u_t(N_st,N_det),state_weights(N_st)
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integer, intent(in) :: dim1,norb,list_orb(norb),ispin
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integer, intent(in) :: list_orb_reverse(mo_num)
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double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
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integer :: i,j,k,l
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@ -112,6 +116,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
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double precision :: c_average
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logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
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integer(bit_kind) :: orb_bitmask($N_int)
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alpha_alpha = .False.
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beta_beta = .False.
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alpha_beta = .False.
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@ -129,7 +134,10 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
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print*,'ispin = ',ispin
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stop
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endif
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PROVIDE N_int
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call list_to_bitstring( orb_bitmask, list_orb, norb, N_int)
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maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
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allocate(idx0(maxab))
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@ -242,7 +250,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
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c_2(l) = u_t(l,k_a)
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c_average += c_1(l) * c_2(l) * state_weights(l)
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enddo
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call orb_range_off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_average,big_array,dim1,norb,list_orb,ispin)
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call orb_range_off_diagonal_double_to_two_rdm_ab_dm(tmp_det,tmp_det2,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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enddo
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endif
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@ -319,9 +327,9 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
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enddo
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if(alpha_beta.or.spin_trace.or.alpha_alpha)then
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! increment the alpha/beta part for single excitations
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call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_average,big_array,dim1,norb,list_orb,ispin)
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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)
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! increment the alpha/alpha part for single excitations
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call orb_range_off_diagonal_single_to_two_rdm_aa_dm(tmp_det,tmp_det2,c_average,big_array,dim1,norb,list_orb,ispin)
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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)
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endif
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enddo
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@ -344,7 +352,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
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c_2(l) = u_t(l,k_a)
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c_average += c_1(l) * c_2(l) * state_weights(l)
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enddo
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call orb_range_off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,big_array,dim1,norb,list_orb,ispin)
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call orb_range_off_diagonal_double_to_two_rdm_aa_dm(tmp_det(1,1),psi_det_alpha_unique(1, lrow),c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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enddo
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endif
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@ -411,9 +419,9 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
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enddo
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if(alpha_beta.or.spin_trace.or.beta_beta)then
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! increment the alpha/beta part for single excitations
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call orb_range_off_diagonal_single_to_two_rdm_ab_dm(tmp_det, tmp_det2,c_average,big_array,dim1,norb,list_orb,ispin)
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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)
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! increment the beta /beta part for single excitations
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call orb_range_off_diagonal_single_to_two_rdm_bb_dm(tmp_det, tmp_det2,c_average,big_array,dim1,norb,list_orb,ispin)
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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)
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endif
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enddo
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@ -435,7 +443,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
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c_2(l) = u_t(l,k_a)
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c_average += c_1(l) * c_2(l) * state_weights(l)
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enddo
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call orb_range_off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_average,big_array,dim1,norb,list_orb,ispin)
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call orb_range_off_diagonal_double_to_two_rdm_bb_dm(tmp_det(1,2),psi_det_alpha_unique(1, lcol),c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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ASSERT (l_a <= N_det)
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enddo
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@ -467,7 +475,7 @@ subroutine orb_range_two_rdm_dm_nstates_openmp_work_$N_int(big_array,dim1,norb,l
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c_average += c_1(l) * c_1(l) * state_weights(l)
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enddo
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call orb_range_diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_average,big_array,dim1,norb,list_orb,ispin)
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call orb_range_diagonal_contrib_to_all_two_rdm_dm(tmp_det,c_average,big_array,dim1,orb_bitmask,list_orb_reverse,ispin)
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end do
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!!$OMP END DO
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@ -10,7 +10,7 @@
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! condition for alpha/beta spin
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ispin = 1
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act_two_rdm_alpha_alpha_mo = 0.D0
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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))
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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))
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END_PROVIDER
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@ -23,7 +23,7 @@
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! condition for alpha/beta spin
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ispin = 2
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act_two_rdm_beta_beta_mo = 0.d0
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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))
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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))
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END_PROVIDER
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@ -41,7 +41,7 @@
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ispin = 3
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print*,'ispin = ',ispin
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act_two_rdm_alpha_beta_mo = 0.d0
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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))
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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))
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END_PROVIDER
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@ -55,7 +55,9 @@
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! condition for alpha/beta spin
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ispin = 4
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act_two_rdm_spin_trace_mo = 0.d0
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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))
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integer :: i
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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))
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END_PROVIDER
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@ -1,14 +1,15 @@
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subroutine orb_range_diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,norb,list_orb)
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subroutine orb_range_diagonal_contrib_to_two_rdm_ab_dm(det_1,c_1,big_array,dim1,orb_bitmask)
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use bitmasks
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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)
|
||||
integer, intent(in) :: 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) :: orb_bitmask(N_int)
|
||||
double precision, intent(in) :: c_1
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab(2)
|
||||
@ -24,21 +25,32 @@
|
||||
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
|
||||
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
|
||||
integer, intent(in) :: dim1,ispin
|
||||
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
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) :: orb_bitmask(N_int)
|
||||
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
|
||||
integer(bit_kind) :: det_1_act(N_int,2)
|
||||
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.
|
||||
beta_beta = .False.
|
||||
alpha_beta = .False.
|
||||
@ -55,29 +67,43 @@
|
||||
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)
|
||||
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
|
||||
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)
|
||||
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
|
||||
enddo
|
||||
enddo
|
||||
else if (alpha_alpha)then
|
||||
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)
|
||||
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,h2,h1) -= 0.5d0 * c_1
|
||||
enddo
|
||||
enddo
|
||||
else if (beta_beta)then
|
||||
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)
|
||||
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,h2,h1) -= 0.5d0 * c_1
|
||||
enddo
|
||||
@ -85,25 +111,38 @@
|
||||
else if(spin_trace)then
|
||||
! 0.5 * (alpha beta + beta alpha)
|
||||
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)
|
||||
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(h2,h1,h2,h1) += 0.5d0 * (c_1 )
|
||||
enddo
|
||||
enddo
|
||||
!stop
|
||||
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)
|
||||
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,h2,h1) -= 0.5d0 * c_1
|
||||
enddo
|
||||
enddo
|
||||
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)
|
||||
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,h2,h1) -= 0.5d0 * c_1
|
||||
enddo
|
||||
@ -112,20 +151,23 @@
|
||||
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
|
||||
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
|
||||
integer, intent(in) :: dim1,ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
double precision, intent(in) :: c_1
|
||||
integer :: 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
|
||||
logical :: is_integer_in_string
|
||||
alpha_alpha = .False.
|
||||
beta_beta = .False.
|
||||
alpha_beta = .False.
|
||||
@ -139,28 +181,52 @@
|
||||
else if(ispin == 4)then
|
||||
spin_trace = .True.
|
||||
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)
|
||||
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)
|
||||
!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)
|
||||
!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)
|
||||
!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
|
||||
big_array(h1,h2,p1,p2) += c_1 * phase
|
||||
else if(spin_trace)then
|
||||
big_array(h1,h2,p1,p2) += 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
|
||||
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
|
||||
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
|
||||
integer, intent(in) :: dim1,ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
double precision, intent(in) :: c_1
|
||||
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
@ -170,6 +236,7 @@
|
||||
double precision :: phase
|
||||
|
||||
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
logical :: is_integer_in_string
|
||||
alpha_alpha = .False.
|
||||
beta_beta = .False.
|
||||
alpha_beta = .False.
|
||||
@ -190,17 +257,29 @@
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha
|
||||
h1 = exc(1,1,1)
|
||||
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
h1 = list_orb_reverse(h1)
|
||||
p1 = exc(1,2,1)
|
||||
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
p1 = list_orb_reverse(p1)
|
||||
do i = 1, n_occ_ab(2)
|
||||
h2 = occ(i,2)
|
||||
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
h2 = list_orb_reverse(h2)
|
||||
big_array(h1,h2,p1,h2) += c_1 * phase
|
||||
enddo
|
||||
else
|
||||
! Mono beta
|
||||
h1 = exc(1,1,2)
|
||||
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
h1 = list_orb_reverse(h1)
|
||||
p1 = exc(1,2,2)
|
||||
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
p1 = list_orb_reverse(p1)
|
||||
do i = 1, n_occ_ab(1)
|
||||
h2 = occ(i,1)
|
||||
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
h2 = list_orb_reverse(h2)
|
||||
big_array(h2,h1,h2,p1) += c_1 * phase
|
||||
enddo
|
||||
endif
|
||||
@ -208,18 +287,30 @@
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha
|
||||
h1 = exc(1,1,1)
|
||||
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
h1 = list_orb_reverse(h1)
|
||||
p1 = exc(1,2,1)
|
||||
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
p1 = list_orb_reverse(p1)
|
||||
do i = 1, n_occ_ab(2)
|
||||
h2 = occ(i,2)
|
||||
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
h2 = list_orb_reverse(h2)
|
||||
big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
|
||||
big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
|
||||
enddo
|
||||
else
|
||||
! Mono beta
|
||||
h1 = exc(1,1,2)
|
||||
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
h1 = list_orb_reverse(h1)
|
||||
p1 = exc(1,2,2)
|
||||
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
p1 = list_orb_reverse(p1)
|
||||
do i = 1, n_occ_ab(1)
|
||||
h2 = occ(i,1)
|
||||
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
h2 = list_orb_reverse(h2)
|
||||
big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
|
||||
big_array(h2,h1,h2,p1) += 0.5d0 * c_1 * phase
|
||||
enddo
|
||||
@ -227,15 +318,17 @@
|
||||
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)
|
||||
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
|
||||
! 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
|
||||
integer, intent(in) :: dim1,ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
double precision, intent(in) :: c_1
|
||||
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
@ -245,6 +338,7 @@
|
||||
double precision :: phase
|
||||
|
||||
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
logical :: is_integer_in_string
|
||||
alpha_alpha = .False.
|
||||
beta_beta = .False.
|
||||
alpha_beta = .False.
|
||||
@ -265,9 +359,15 @@
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha
|
||||
h1 = exc(1,1,1)
|
||||
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
h1 = list_orb_reverse(h1)
|
||||
p1 = exc(1,2,1)
|
||||
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
p1 = list_orb_reverse(p1)
|
||||
do i = 1, n_occ_ab(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,h2,p1) -= 0.5d0 * c_1 * phase
|
||||
|
||||
@ -280,15 +380,17 @@
|
||||
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)
|
||||
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
|
||||
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
|
||||
integer, intent(in) :: dim1,ispin
|
||||
double precision, intent(inout) :: big_array(dim1,dim1,dim1,dim1)
|
||||
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
|
||||
integer(bit_kind), intent(in) :: orb_bitmask(N_int)
|
||||
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
double precision, intent(in) :: c_1
|
||||
|
||||
|
||||
@ -298,6 +400,7 @@
|
||||
integer :: exc(0:2,2,2)
|
||||
double precision :: phase
|
||||
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
logical :: is_integer_in_string
|
||||
alpha_alpha = .False.
|
||||
beta_beta = .False.
|
||||
alpha_beta = .False.
|
||||
@ -321,10 +424,16 @@
|
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else
|
||||
! Mono beta
|
||||
h1 = exc(1,1,2)
|
||||
if(.not.is_integer_in_string(h1,orb_bitmask,N_int))return
|
||||
h1 = list_orb_reverse(h1)
|
||||
p1 = exc(1,2,2)
|
||||
if(.not.is_integer_in_string(p1,orb_bitmask,N_int))return
|
||||
p1 = list_orb_reverse(p1)
|
||||
do istate = 1, N_states
|
||||
do i = 1, n_occ_ab(2)
|
||||
h2 = occ(i,2)
|
||||
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
h2 = list_orb_reverse(h2)
|
||||
big_array(h1,h2,p1,h2) += 0.5d0 * c_1 * phase
|
||||
big_array(h1,h2,h2,p1) -= 0.5d0 * c_1 * phase
|
||||
|
||||
@ -337,15 +446,17 @@
|
||||
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
|
||||
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
|
||||
integer, intent(in) :: dim1,ispin
|
||||
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) :: orb_bitmask(N_int)
|
||||
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
double precision, intent(in) :: c_1
|
||||
|
||||
integer :: i,j,h1,h2,p1,p2,istate
|
||||
@ -353,6 +464,7 @@
|
||||
double precision :: phase
|
||||
|
||||
logical :: alpha_alpha,beta_beta,alpha_beta,spin_trace
|
||||
logical :: is_integer_in_string
|
||||
alpha_alpha = .False.
|
||||
beta_beta = .False.
|
||||
alpha_beta = .False.
|
||||
@ -368,9 +480,17 @@
|
||||
endif
|
||||
call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
||||
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)
|
||||
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
|
||||
h2 = list_orb_reverse(h2)
|
||||
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)
|
||||
if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
|
||||
p2 = list_orb_reverse(p2)
|
||||
if(alpha_alpha.or.spin_trace)then
|
||||
do istate = 1, N_states
|
||||
big_array(h1,h2,p1,p2) += 0.5d0 * c_1 * phase
|
||||
@ -382,22 +502,25 @@
|
||||
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)
|
||||
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
|
||||
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
|
||||
integer, intent(in) :: dim1,ispin
|
||||
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) :: orb_bitmask(N_int)
|
||||
integer, intent(in) :: list_orb_reverse(mo_num)
|
||||
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
|
||||
logical :: is_integer_in_string
|
||||
alpha_alpha = .False.
|
||||
beta_beta = .False.
|
||||
alpha_beta = .False.
|
||||
@ -414,9 +537,17 @@
|
||||
|
||||
call get_double_excitation_spin(det_1,det_2,exc,phase,N_int)
|
||||
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)
|
||||
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))return
|
||||
h2 = list_orb_reverse(h2)
|
||||
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)
|
||||
if(.not.is_integer_in_string(p2,orb_bitmask,N_int))return
|
||||
p2 = list_orb_reverse(p2)
|
||||
if(beta_beta.or.spin_trace)then
|
||||
big_array(h1,h2,p1,p2) += 0.5d0 * c_1* phase
|
||||
big_array(h1,h2,p2,p1) -= 0.5d0 * c_1* phase
|
||||
|
||||
Loading…
Reference in New Issue
Block a user