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https://github.com/LCPQ/quantum_package
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Updated lambda MRCC
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@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
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# -ftz : Flushes denormal results to zero
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#
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[OPT]
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FCFLAGS : -xHost -O2 -ip -ftz -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
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# Profiling flags
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#################
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@ -2,20 +2,20 @@ use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import *
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s = H_apply_zmq("FCI")
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s = H_apply("FCI")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_openmp()
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#s.unset_openmp()
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print s
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s = H_apply_zmq("FCI_PT2")
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s.set_perturbation("epstein_nesbet_2x2")
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s.unset_openmp()
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#s.unset_openmp()
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print s
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s = H_apply_zmq("FCI_no_skip")
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s = H_apply("FCI_no_skip")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_skip()
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s.unset_openmp()
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#s.unset_openmp()
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print s
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s = H_apply("FCI_mono")
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@ -2,3 +2,16 @@
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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_mrcc]
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type: Threshold
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doc: Threshold on the convergence of the MRCC energy
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interface: ezfio,provider,ocaml
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default: 1.e-7
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[n_it_mrcc_max]
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type: Strictly_positive_int
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doc: Maximum number of MRCC iterations
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interface: ezfio,provider,ocaml
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default: 20
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@ -1,99 +1,32 @@
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BEGIN_PROVIDER [integer, pert_determinants, (N_states, psi_det_size) ]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ]
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BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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implicit none
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BEGIN_DOC
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! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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END_DOC
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integer :: i,k,j
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double precision :: ihpsi(N_states), hii,delta_e_eff,ihpsi_current(N_states),hij
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integer :: i_ok,i_pert,i_pert_count
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i_ok = 0
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integer :: i,k
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double precision :: ihpsi(N_states),ihpsi_current(N_states)
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integer :: i_pert_count
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double precision :: phase_restart(N_states),tmp
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do k = 1, N_states
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phase_restart(k) = dsign(1.d0,psi_ref_coef_restart(1,k)/psi_ref_coef(1,k))
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enddo
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i_pert_count = 0
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lambda_mrcc = 0.d0
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do i=1,N_det_non_ref
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call i_h_psi(psi_non_ref(1,1,i), psi_ref_restart, psi_ref_coef_restart, N_int, N_det_ref,&
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size(psi_ref_coef_restart,1), n_states, ihpsi)
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call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
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! TODO --- Test perturbatif ------
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do k=1,N_states
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lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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! TODO : i_h_psi peut sortir de la boucle?
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,size(psi_ref_coef,1), n_states, ihpsi_current)
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if (ihpsi_current(k) == 0.d0) then
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ihpsi_current(k) = 1.d-32
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endif
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tmp = psi_non_ref_coef(i,k)/ihpsi_current(k)
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i_pert = 0
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! Perturbation only if 1st order < 0.5 x second order
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if((ihpsi(k) * lambda_pert(k,i)) < 0.5d0 * psi_non_ref_coef_restart(i,k) )then
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i_pert = 1
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else
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do j = 1, N_det_ref
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call i_H_j(psi_non_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
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! Perturbation diverges when hij*tmp > 0.5
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if(dabs(hij * tmp).ge.0.5d0)then
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i_pert_count +=1
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i_pert = 1
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exit
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endif
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enddo
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endif
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if( i_pert == 1)then
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pert_determinants(k,i) = i_pert
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endif
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if(pert_determinants(k,i) == 1)then
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i_ok +=1
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lambda_mrcc(k,i) = lambda_pert(k,i)
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else
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lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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endif
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enddo
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! TODO --- Fin test perturbatif ------
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do i=1,N_det_non_ref
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,size(psi_ref_coef,1), n_states, ihpsi_current)
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do k=1,N_states
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if (ihpsi_current(k) == 0.d0) then
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ihpsi_current(k) = 1.d-32
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endif
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if(dabs(ihpsi_current(k) * psi_non_ref_coef(i,k)) < 1d-5) then
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i_pert_count +=1
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else
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lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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endif
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enddo
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enddo
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!if(oscillations)then
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! print*,'AVERAGING the lambda_mrcc with those of the previous iterations'
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! do i = 1, N_det_non_ref
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! do k = 1, N_states
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! double precision :: tmp
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! tmp = lambda_mrcc(k,i)
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! lambda_mrcc(k,i) += lambda_mrcc_tmp(k,i)
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! lambda_mrcc(k,i) = lambda_mrcc(k,i) * 0.5d0
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! if(dabs(tmp - lambda_mrcc(k,i)).ge.1.d-9)then
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! print*,''
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! print*,'i = ',i
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! print*,'psi_non_ref_coef(i,k) = ',psi_non_ref_coef(i,k)
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! print*,'lambda_mrcc(k,i) = ',lambda_mrcc(k,i)
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! print*,' tmp = ',tmp
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! endif
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! enddo
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! enddo
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!endif
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print*,'N_det_non_ref = ',N_det_non_ref
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print*,'Number of Perturbatively treated determinants = ',i_ok
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print*,'i_pert_count = ',i_pert_count
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print*,'Number of ignored determinants = ',i_pert_count
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print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, lambda_mrcc_tmp, (N_states,psi_det_size) ]
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implicit none
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lambda_mrcc_tmp = 0.d0
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END_PROVIDER
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BEGIN_PROVIDER [ logical, oscillations ]
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implicit none
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oscillations = .False.
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END_PROVIDER
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