mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
97 lines
3.1 KiB
Fortran
97 lines
3.1 KiB
Fortran
use bitmasks
|
|
|
|
BEGIN_PROVIDER [real*8, D0tu, (n_act_orb,n_act_orb) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! the first-order density matrix in the basis of the starting MOs.
|
|
! matrix is state averaged.
|
|
END_DOC
|
|
integer :: t,u
|
|
|
|
do u=1,n_act_orb
|
|
do t=1,n_act_orb
|
|
D0tu(t,u) = one_e_dm_mo_alpha_average( list_act(t), list_act(u) ) + &
|
|
one_e_dm_mo_beta_average ( list_act(t), list_act(u) )
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, D0tu_alpha_ao, (ao_num, ao_num)]
|
|
&BEGIN_PROVIDER [double precision, D0tu_beta_ao, (ao_num, ao_num)]
|
|
implicit none
|
|
integer :: i,ii,j,u,t,uu,tt
|
|
double precision, allocatable :: D0_tmp_alpha(:,:),D0_tmp_beta(:,:)
|
|
allocate(D0_tmp_alpha(mo_num, mo_num),D0_tmp_beta(mo_num, mo_num))
|
|
D0_tmp_beta = 0.d0
|
|
D0_tmp_alpha = 0.d0
|
|
do i = 1, n_core_inact_orb
|
|
ii = list_core_inact(i)
|
|
D0_tmp_alpha(ii,ii) = 1.d0
|
|
D0_tmp_beta(ii,ii) = 1.d0
|
|
enddo
|
|
print*,'Diagonal elements of the 1RDM in the active space'
|
|
do u=1,n_act_orb
|
|
uu = list_act(u)
|
|
print*,uu,one_e_dm_mo_alpha_average(uu,uu),one_e_dm_mo_beta_average(uu,uu)
|
|
do t=1,n_act_orb
|
|
tt = list_act(t)
|
|
D0_tmp_alpha(tt,uu) = one_e_dm_mo_alpha_average(tt,uu)
|
|
D0_tmp_beta(tt,uu) = one_e_dm_mo_beta_average(tt,uu)
|
|
enddo
|
|
enddo
|
|
|
|
call mo_to_ao_no_overlap(D0_tmp_alpha,mo_num,D0tu_alpha_ao,ao_num)
|
|
call mo_to_ao_no_overlap(D0_tmp_beta,mo_num,D0tu_beta_ao,ao_num)
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
|
|
BEGIN_DOC
|
|
! The second-order density matrix in the basis of the starting MOs ONLY IN THE RANGE OF ACTIVE MOS
|
|
! The values are state averaged
|
|
!
|
|
! We use the spin-free generators of mono-excitations
|
|
! E_pq destroys q and creates p
|
|
! D_pq = <0|E_pq|0> = D_qp
|
|
! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
|
|
!
|
|
! P0tuvx(p,q,r,s) = chemist notation : 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
|
|
END_DOC
|
|
implicit none
|
|
integer :: t,u,v,x
|
|
integer :: tt,uu,vv,xx
|
|
integer :: mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
|
|
integer :: ierr
|
|
real*8 :: phase1,phase11,phase12,phase2,phase21,phase22
|
|
integer :: nu1,nu2,nu11,nu12,nu21,nu22
|
|
integer :: ierr1,ierr2,ierr11,ierr12,ierr21,ierr22
|
|
real*8 :: cI_mu(N_states),term
|
|
integer(bit_kind), dimension(N_int,2) :: det_mu, det_mu_ex
|
|
integer(bit_kind), dimension(N_int,2) :: det_mu_ex1, det_mu_ex11, det_mu_ex12
|
|
integer(bit_kind), dimension(N_int,2) :: det_mu_ex2, det_mu_ex21, det_mu_ex22
|
|
|
|
if (bavard) then
|
|
write(6,*) ' providing the 2 body RDM on the active part'
|
|
endif
|
|
|
|
P0tuvx= 0.d0
|
|
if(fast_2rdm)then
|
|
do istate=1,N_states
|
|
do x = 1, n_act_orb
|
|
do v = 1, n_act_orb
|
|
do u = 1, n_act_orb
|
|
do t = 1, n_act_orb
|
|
! 1 1 2 2 1 2 1 2
|
|
P0tuvx(t,u,v,x) = 0.5d0 * state_av_act_2_rdm_spin_trace_mo(t,v,u,x)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
else
|
|
P0tuvx = P0tuvx_peter
|
|
endif
|
|
|
|
END_PROVIDER
|