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https://github.com/LCPQ/quantum_package
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Fixed Travis
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@ -1,5 +0,0 @@
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program overwrite_w_cas
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read_wf = .True.
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TOUCH read_wf
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call extract_ref
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end
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@ -1,39 +0,0 @@
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[lambda_type]
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type: Positive_int
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doc: lambda type
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interface: ezfio,provider,ocaml
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default: 0
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[energy]
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type: double precision
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doc: Calculated energy
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interface: ezfio
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[energy_pt2]
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type: double precision
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doc: Calculated energy with PT2 contribution
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interface: ezfio
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[perturbative_triples]
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type: logical
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doc: Compute perturbative contribution of the Triples
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interface: ezfio,provider,ocaml
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default: false
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[energy]
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type: double precision
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doc: Calculated energy
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interface: ezfio
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[thresh_dressed_ci]
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type: Threshold
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doc: Threshold on the convergence of the dressed CI energy
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interface: ezfio,provider,ocaml
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default: 1.e-5
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[n_it_max_dressed_ci]
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type: Strictly_positive_int
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doc: Maximum number of dressed CI iterations
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interface: ezfio,provider,ocaml
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default: 10
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12
plugins/dress_zmq/EZFIO.cfg.example
Normal file
12
plugins/dress_zmq/EZFIO.cfg.example
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@ -0,0 +1,12 @@
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[thresh_dressed_ci]
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type: Threshold
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doc: Threshold on the convergence of the dressed CI energy
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interface: ezfio,provider,ocaml
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default: 1.e-5
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[n_it_max_dressed_ci]
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type: Strictly_positive_int
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doc: Maximum number of dressed CI iterations
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interface: ezfio,provider,ocaml
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default: 10
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@ -1,2 +1 @@
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Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ DavidsonDressed
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Selectors_full Generators_full ZMQ
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@ -27,7 +27,7 @@ subroutine run(N_st,energy)
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enddo
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enddo
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SOFT_TOUCH psi_coef ci_energy_dressed
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SOFT_TOUCH psi_coef ci_energy_dressed
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call write_double(6,ci_energy_dressed(1),"Final dress energy")
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call write_double(6,ci_energy_dressed(1),"Final dress energy")
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call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
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! call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
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call save_wavefunction
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call save_wavefunction
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else
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else
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E_new = 0.d0
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E_new = 0.d0
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@ -53,7 +53,7 @@ subroutine run(N_st,energy)
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call write_double(6,delta_E,"delta_E")
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call write_double(6,delta_E,"delta_E")
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delta_E = dabs(delta_E)
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delta_E = dabs(delta_E)
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call save_wavefunction
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call save_wavefunction
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call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
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! call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
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if (iteration >= n_it_dress_max) then
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if (iteration >= n_it_dress_max) then
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exit
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exit
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endif
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endif
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@ -79,7 +79,7 @@ subroutine print_cas_coefs
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end
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end
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subroutine run_pt2(N_st,energy)
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subroutine run_pt2(N_st,energy,pt2)
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implicit none
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implicit none
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integer :: i,j,k
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integer :: i,j,k
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integer, intent(in) :: N_st
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integer, intent(in) :: N_st
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@ -128,7 +128,7 @@ subroutine run_pt2(N_st,energy)
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print *, 'E+PT2 = ', energy+pt2
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print *, 'E+PT2 = ', energy+pt2
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print *, '-----'
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print *, '-----'
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call ezfio_set_dress_zmq_energy_pt2(energy(1)+pt2(1))
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! call ezfio_set_dress_zmq_energy_pt2(energy(1)+pt2(1))
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end
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end
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@ -1,7 +1,7 @@
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subroutine dress_slave
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subroutine dress_slave
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Helper program to compute the dress in distributed mode.
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! Helper subroutine to compute the dress in distributed mode.
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END_DOC
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END_DOC
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read_wf = .False.
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read_wf = .False.
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distributed_davidson = .False.
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distributed_davidson = .False.
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@ -1 +1 @@
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dress_zmq
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dress_zmq DavidsonDressed Psiref_CAS MRPT_Utils Perturbation MRCC_Utils
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@ -5,6 +5,7 @@ program mrcc_sto
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! TODO
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! TODO
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END_DOC
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END_DOC
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call dress_zmq()
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call dress_zmq()
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call ezfio_set_mrcc_sto_energy(ci_energy_dressed(1))
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end
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end
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