mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-06 16:15:57 +02:00
Compare commits
No commits in common. "dfd5f25af7ceddf11051cfb5f8958fb27a1cc98e" and "e7834fa7c5909488755a1e5c2166323a1a58fa16" have entirely different histories.
dfd5f25af7
...
e7834fa7c5
@ -6,10 +6,6 @@ subroutine cisd_scf_iteration(converged,iteration,energy,thr)
|
||||
double precision, intent(out) :: energy
|
||||
converged = .False.
|
||||
call only_act_bitmask
|
||||
N_det = N_det_generators
|
||||
psi_coef = psi_coef_generators
|
||||
psi_det = psi_det_generators
|
||||
touch N_det psi_coef psi_det
|
||||
call run_cisd
|
||||
call change_orb_cisd(converged,iteration,energy,thr)
|
||||
end
|
||||
|
@ -56,7 +56,7 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
|
||||
uu = list_act(u)
|
||||
do t = 1, n_act_orb
|
||||
tt = list_act(t)
|
||||
P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x)
|
||||
P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
@ -2,7 +2,7 @@ program test_pert_2rdm
|
||||
implicit none
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
!call get_pert_2rdm
|
||||
call get_pert_2rdm
|
||||
integer :: i,j,k,l,ii,jj,kk,ll
|
||||
double precision :: accu , get_two_e_integral, integral
|
||||
accu = 0.d0
|
||||
|
@ -34,7 +34,7 @@ END_PROVIDER
|
||||
end do
|
||||
|
||||
psi_det_generators_HF(:,:,1) = psi_det(:,:,j)
|
||||
psi_coef_generators_HF(1,:) = 1.d0
|
||||
psi_coef_generators_HF(1,:) = psi_coef_generators_HF(j,:)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user