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working on casscf

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This commit is contained in:
Emmanuel Giner LCT 2019-08-30 16:30:50 +02:00
parent dfd5f25af7
commit bee191ee28
4 changed files with 21 additions and 3 deletions
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2
src/casscf/casscf.irp.f
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@ -78,8 +78,6 @@ program casscf
enddo
endif
endif
generators_type = "CAS"
touch generators_type
read_wf = .False.
touch read_wf
pt2_max = 0.015d0

3
src/casscf/cipsi_routines.irp.f
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@ -19,6 +19,9 @@ subroutine run_cipsi_scf
print*,''
call write_int(6,iteration,'CI STEP OF THE ITERATION = ')
call write_double(6,pt2_max,'PT2 MAX = ')
!call cisd_guess_wf
generators_type = "CAS"
touch generators_type
call run_stochastic_cipsi
call change_orb_cipsi(converged,iteration,energy)
if(iteration.gt.n_it_scf_max.and..not.converged)then

16
src/casscf/cisd_routine.irp.f
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@ -14,6 +14,22 @@ subroutine cisd_scf_iteration(converged,iteration,energy,thr)
call change_orb_cisd(converged,iteration,energy,thr)
end
subroutine cisd_guess_wf
implicit none
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
generators_type = "HF"
touch generators_type
call run_cisd
touch N_det psi_coef psi_det psi_coef_sorted psi_det_sorted
end
subroutine change_orb_cisd(converged,iteration,energy,thr)
implicit none
double precision, intent(in) :: thr

3
src/casscf/densities.irp.f
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@ -56,7 +56,8 @@ 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_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