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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 09:13:26 +02:00

improved casscf and added README.rst

This commit is contained in:
eginer 2023-10-06 15:36:38 +02:00
parent 1739ec4f4a
commit d9b2298d9a
5 changed files with 14 additions and 8 deletions

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@ -32,12 +32,16 @@ qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
qp set casscf_cipsi small_active_space True
# RUN THE CASSCF
qp run casscf | tee ${EZFIO_FILE}.casscf.out
# you should find around -149.7243542
b) Large active space : Exploit the selected CI in the active space
-------------------------------------------------------------------
Let us start from the small active space calculation orbitals and add another shell of
#Let us start from the small active space calculation orbitals and add another 10 virtuals: CASSCF(12e,20orb)
qp set_mo_class -c "[1-2]" -a "[3-20]" -v "[21-46]"
# As this active space is larger, you unset the small_active_space feature
qp set casscf_cipsi small_active_space False
# As it is a large active space, the energy convergence thereshold is set to be 0.0001
qp run casscf | tee ${EZFIO_FILE}.casscf_large.out
# you should find around -149.9046
TODO : print FOCK MCSCF NEW in the MO BASIS AT THE END OF THE CASSCF

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@ -11,6 +11,7 @@ program casscf
if(small_active_space)then
pt2_relative_error = 0.00001
else
thresh_scf = 1.d-4
pt2_relative_error = 0.04
endif
touch pt2_relative_error
@ -45,6 +46,7 @@ subroutine run
do while (.not.converged)
print*,'pt2_max = ',pt2_max
call run_stochastic_cipsi(Ev,PT2)
print*,'Ev,PT2',Ev(1),PT2(1)
E_PT2(1:N_states) = Ev(1:N_states) + PT2(1:N_states)
energy_old = energy
energy = eone+etwo+ecore

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@ -80,12 +80,14 @@ subroutine run_stochastic_cipsi(Ev,PT2)
to_select = max(N_states_diag, to_select)
Ev(1:N_states) = psi_energy_with_nucl_rep(1:N_states)
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2_data,pt2_data_err,relative_error,to_select) ! Stochastic PT2 and selection
PT2(1:N_states) = pt2_data % pt2(1:N_states)
correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / &
(psi_energy_with_nucl_rep(1) + pt2_data % rpt2(1) - hf_energy_ref)
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
@ -140,8 +142,6 @@ subroutine run_stochastic_cipsi(Ev,PT2)
call print_mol_properties()
call write_cipsi_json(pt2_data,pt2_data_err)
endif
Ev(1:N_states) = psi_energy_with_nucl_rep(1:N_states)
PT2(1:N_states) = pt2_data % pt2(1:N_states)
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)

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@ -123,7 +123,7 @@
state_av_act_2_rdm_spin_trace_mo = state_av_act_2_rdm_ab_mo &
+ state_av_act_2_rdm_aa_mo &
+ state_av_act_2_rdm_bb_mo
!
! call orb_range_2_rdm_state_av_openmp(state_av_act_2_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))
call wall_time(wall_2)

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@ -2,7 +2,7 @@ program test_2_rdm
implicit none
read_wf = .True.
touch read_wf
! call routine_active_only
call routine_active_only
call routine_full_mos
end