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https://github.com/LCPQ/quantum_package
synced 2024-06-02 03:15:29 +02:00
Working on MRCC
This commit is contained in:
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commit
a95adca2c7
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@ -54,4 +54,42 @@ program full_ci
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exit
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endif
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enddo
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! Check that it is a CAS-SD
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logical :: in_cas
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integer :: exc_max
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exc_max = 0
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print *, 'CAS determinants'
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do i=1,N_det_generators
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do k=i,N_det_generators
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call get_excitation_degree(psi_generators(1,1,k),psi_det(1,1,i),degree,N_int)
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exc_max = max(exc_max,degree)
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enddo
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call debug_det(psi_generators(1,1,i),N_int)
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print *, ''
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enddo
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print *, 'Max excitation degree in the CAS :', exc_max
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do i=1,N_det
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in_cas = .False.
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do k=1,N_det_generators
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call get_excitation_degree(psi_generators(1,1,k),psi_det(1,1,i),degree,N_int)
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if (degree == 0) then
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in_cas = .True.
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exit
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endif
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enddo
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if (.not.in_cas) then
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do k=i,N_det
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call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,i),degree,N_int)
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if (degree > exc_max+2) then
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print *, 'Error : This is not a CAS-SD : '
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print *, 'CAS determinant:'
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call debug_det(psi_det(1,1,i),N_int)
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print *, 'Excited determinant:', degree
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call debug_det(psi_det(1,1,k),N_int)
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stop
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endif
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enddo
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endif
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enddo
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end
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@ -94,9 +94,10 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
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endif
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enddo
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i += 1
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if (i > N_det) then
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return
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endif
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! if (i > N_det) then
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! return
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! endif
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!DIR$ FORCEINLINE
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do while (det_search_key(psi_det_sorted_bit(1,1,i),Nint) == det_ref)
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@ -105,50 +106,49 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
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continue
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else
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is_in_wavefunction = .True.
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!DEC$ LOOP COUNT MIN(3)
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!DIR$ IVDEP
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!DIR$ LOOP COUNT MIN(3)
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do l=2,Nint
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if ( (key(l,1) /= psi_det_sorted_bit(l,1,i)).or. &
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(key(l,2) /= psi_det_sorted_bit(l,2,i)) ) then
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is_in_wavefunction = .False.
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exit
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endif
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enddo
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if (is_in_wavefunction) then
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get_index_in_psi_det_sorted_bit = i
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exit
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! return
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endif
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endif
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i += 1
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if (i > N_det) then
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return
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! exit
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exit
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! return
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endif
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enddo
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if (is_in_wavefunction) then
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get_index_in_psi_det_sorted_bit = i
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endif
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! DEBUG is_in_wf
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! if (is_in_wavefunction) then
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! degree = 1
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! do i=1,N_det
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! integer :: degree
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! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
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! if (degree == 0) then
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! exit
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! endif
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! enddo
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! if (degree /=0) then
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! stop 'pouet 1'
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! endif
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! else
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! do i=1,N_det
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! call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
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! if (degree == 0) then
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! stop 'pouet 2'
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! endif
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! enddo
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! endif
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if (is_in_wavefunction) then
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degree = 1
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do i=1,N_det
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integer :: degree
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call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
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if (degree == 0) then
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exit
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endif
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enddo
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if (degree /=0) then
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stop 'pouet 1'
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endif
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else
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do i=1,N_det
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call get_excitation_degree(key,psi_det(1,1,i),degree,N_int)
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if (degree == 0) then
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stop 'pouet 2'
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endif
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enddo
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endif
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! END DEBUG is_in_wf
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end
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@ -3,7 +3,23 @@ BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import *
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s = H_apply("mrcc")
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s.data["keys_work"] = "call mrcc_dress(i_generator,key_idx,keys_out,N_int,iproc)"
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s.data["parameters"] = ", delta_ij_sd_, Ndet_sd"
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s.data["declarations"] += """
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integer, intent(in) :: Ndet_sd
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double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
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"""
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s.data["keys_work"] = "call mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,key_idx,keys_out,N_int,iproc)"
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s.data["params_post"] += ", delta_ij_sd_, Ndet_sd"
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s.data["params_main"] += "delta_ij_sd_, Ndet_sd"
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s.data["decls_main"] += """
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integer, intent(in) :: Ndet_sd
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double precision, intent(in) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
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"""
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s.data["finalization"] = ""
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s.data["copy_buffer"] = ""
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s.data["generate_psi_guess"] = ""
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s.data["size_max"] = "256"
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print s
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END_SHELL
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@ -1 +1,2 @@
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AOs BiInts Bitmask CAS_SD_selected Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
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AOs BiInts Bitmask CAS_SD_selected Dets Electrons Ezfio_files Generators_CAS Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils
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@ -1,4 +1,14 @@
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=======
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Module
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=======
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-4.142795384334731
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4.695183071437694E-002
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Determinant 64
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---------------------------------------------
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000000000000002E|000000000000002E
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|-+++-+----------------------------------------------------------|
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|-+++-+----------------------------------------------------------|
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CAS-SD: -4.14214374069306
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: -4.14230904320551
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E0 = -11.5634986758976
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@ -1,57 +0,0 @@
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program full_ci
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implicit none
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integer :: i,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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character*(64) :: perturbation
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > n_det_max_fci) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = n_det_max_fci
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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endif
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do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det > n_det_max_fci) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = n_det_max_fci
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soft_touch N_det psi_det psi_coef
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endif
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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call ezfio_set_full_ci_energy(CI_energy)
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if (abort_all) then
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exit
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endif
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enddo
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end
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@ -2,17 +2,17 @@ program mrcc
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implicit none
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read_wf = .True.
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TOUCH read_wf
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call run
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end
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subroutine run
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implicit none
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print *, N_det
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print *, N_det_cas
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print *, N_det_sd
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! psi_cas, (N_int,2,N_det_generators) ]
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!psi_cas_coefs, (N_det_generators,n_states) ]
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!psi_sd, (N_int,2,psi_det_size) ]
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!psi_sd_coefs, (psi_det_size,n_states) ]
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call update_generators
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! call update_generators
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integer :: i
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print *, 'CAS'
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print *, '==='
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@ -21,19 +21,23 @@ program mrcc
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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print *, 'SD'
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print *, '=='
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do i=1,N_det_sd
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print *, psi_sd_coefs(i,:)
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call debug_det(psi_sd(1,1,i),N_int)
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enddo
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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! print *, 'SD'
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! print *, '=='
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! do i=1,N_det_sd
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! print *, psi_sd_coefs(i,:)
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! call debug_det(psi_sd(1,1,i),N_int)
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! enddo
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!
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print *, 'MRCC'
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print *, '===='
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call H_apply_mrcc(pt2, norm_pert, H_pert_diag, N_st)
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print *, ci_energy(:)
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print *, h_matrix_all_dets(3,3), delta_ij(3,3,1)
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print *, h_matrix_all_dets(3,3), delta_ij(3,3,1)
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print *, ci_energy_dressed(:)
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! print *, 'max', maxval(delta_ij_sd)
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! print *, 'min', minval(delta_ij_sd)
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!
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! do i=1,N_det
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! print '(10(F10.6,X))', delta_ij(i,1:N_det,1)
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! enddo
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end
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@ -1,14 +1,17 @@
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subroutine mrcc_dress(i_generator,n_selected,det_buffer,Nint,iproc)
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subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nint,iproc)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint, iproc
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integer, intent(in) :: Ndet_sd
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double precision, intent(inout) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k
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integer :: i,j,k,m
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integer :: new_size
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logical :: is_in_wavefunction
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double precision :: degree(N_det_cas)
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integer :: idx(0:N_det_cas)
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integer :: degree(psi_det_size)
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integer :: idx(0:psi_det_size)
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logical :: good
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integer(bit_kind) :: tq(Nint,2,n_selected)
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@ -17,7 +20,6 @@ subroutine mrcc_dress(i_generator,n_selected,det_buffer,Nint,iproc)
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N_tq = 0
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do i=1,N_selected
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c_ref = connected_to_ref(det_buffer(1,1,i),psi_generators,Nint, &
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i_generator,N_det_generators)
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@ -46,9 +48,181 @@ subroutine mrcc_dress(i_generator,n_selected,det_buffer,Nint,iproc)
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endif
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enddo
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print *, N_tq
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! Compute <k|H|a><a|H|j> / (E0 - Haa)
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double precision :: hka, haa
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double precision :: haj
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double precision :: f(N_states)
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! call i_h_j(psi_det(1,1,1), psi_det(1,1,64),Nint,hka)
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! call debug_det(psi_det(1,1,1), N_int)
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! call debug_det(psi_det(1,1,64), N_int)
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double precision :: phase
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integer :: exc(0:2,2,2)
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! call get_excitation(psi_det(1,1,1),psi_det(1,1,64),exc,degree(1),phase,Nint)
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integer :: h1, p1, h2, p2, s1, s2
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! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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! print *, hka
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! print *, h1, p1, h2, p2
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! print *, s1, s2
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! pause
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do i=1,N_tq
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call debug_det(det_buffer(1,1,i),Nint)
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call get_excitation_degree_vector(psi_sd,tq(1,1,i),degree,Nint,Ndet_sd,idx)
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call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
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do m=1,N_states
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f(m) = 1.d0/(ci_electronic_energy(m)-haa)
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enddo
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do k=1,idx(0)
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call i_h_j(tq(1,1,i),psi_sd(1,1,idx(k)),Nint,hka)
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do j=k,idx(0)
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call i_h_j(tq(1,1,i),psi_sd(1,1,idx(j)),Nint,haj)
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do m=1,N_states
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delta_ij_sd_(idx(k), idx(j),m) += haj*hka* f(m)
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delta_ij_sd_(idx(j), idx(k),m) += haj*hka* f(m)
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enddo
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call get_excitation(tq(1,1,i),psi_sd(1,1,idx(j)),exc,degree(1),phase,Nint)
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call decode_exc(exc,degree(1),h1,p1,h2,p2,s1,s2)
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if ( (h1 == 1).and. &
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(p1 == 6).and. &
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(h2 == 1).and. &
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(p2 == 6).and. &
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(s1 == 1).and. &
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(s2 == 2) ) then
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call debug_det(tq(1,1,i), N_int)
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call debug_det(psi_sd(1,1,idx(j)), N_int)
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print *, haj
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pause
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endif
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enddo
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enddo
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enddo
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end
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BEGIN_PROVIDER [ double precision, delta_ij_sd, (N_det_sd, N_det_sd,N_states) ]
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implicit none
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BEGIN_DOC
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! Dressing matrix in SD basis
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END_DOC
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delta_ij_sd = 0.d0
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call H_apply_mrcc(delta_ij_sd,N_det_sd)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
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implicit none
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BEGIN_DOC
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! Dressing matrix in N_det basis
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END_DOC
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integer :: i,j,m
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delta_ij = 0.d0
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do m=1,N_states
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do j=1,N_det_sd
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do i=1,N_det_sd
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delta_ij(idx_sd(i),idx_sd(j),m) = delta_ij_sd(i,j,m)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
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implicit none
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BEGIN_DOC
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! Dressed H with Delta_ij
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END_DOC
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integer :: i, j
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do j=1,N_det
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do i=1,N_det
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h_matrix_dressed(i,j) = h_matrix_all_dets(i,j) + delta_ij(i,j,1)
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if (i==j) then
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print *, i, delta_ij(i,j,1), h_matrix_all_dets(i,j)
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endif
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
|
||||
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Eigenvectors/values of the CI matrix
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
|
||||
do j=1,N_states_diag
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
if (diag_algorithm == "Davidson") then
|
||||
|
||||
stop 'use Lapack'
|
||||
! call davidson_diag(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, &
|
||||
! size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_Dets)
|
||||
|
||||
else if (diag_algorithm == "Lapack") then
|
||||
|
||||
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
|
||||
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
|
||||
allocate (eigenvalues(N_det))
|
||||
call lapack_diag(eigenvalues,eigenvectors, &
|
||||
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
|
||||
CI_electronic_energy_dressed(:) = 0.d0
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
|
||||
enddo
|
||||
integer :: i_state
|
||||
double precision :: s2
|
||||
i_state = 0
|
||||
do j=1,N_det
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||
i_state += 1
|
||||
do i=1,N_det
|
||||
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
|
||||
enddo
|
||||
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
|
||||
CI_eigenvectors_s2_dressed(i_state) = s2
|
||||
endif
|
||||
if (i_state.ge.N_states_diag) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
! if(i_state < min(N_states_diag,N_det))then
|
||||
! print *, 'pb with the number of states'
|
||||
! print *, 'i_state = ',i_state
|
||||
! print *, 'N_states_diag ',N_states_diag
|
||||
! print *,'stopping ...'
|
||||
! stop
|
||||
! endif
|
||||
deallocate(eigenvectors,eigenvalues)
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! N_states lowest eigenvalues of the dressed CI matrix
|
||||
END_DOC
|
||||
|
||||
integer :: j
|
||||
character*(8) :: st
|
||||
call write_time(output_Dets)
|
||||
do j=1,N_states_diag
|
||||
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
|
||||
write(st,'(I4)') j
|
||||
call write_double(output_Dets,CI_energy(j),'Energy of state '//trim(st))
|
||||
call write_double(output_Dets,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -1,31 +1,117 @@
|
|||
use bitmasks
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_cas_coefs, (N_det_generators,n_states) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), psi_sd, (N_int,2,N_det) ]
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
|
||||
END_DOC
|
||||
logical :: exists
|
||||
integer :: i
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
call ezfio_has_bitmasks_cas(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_bitmasks_cas(cas_bitmask)
|
||||
else
|
||||
do i=1,N_cas_bitmask
|
||||
cas_bitmask(:,:,i) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
|
||||
enddo
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_cas ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of generator detetrminants
|
||||
END_DOC
|
||||
integer :: i,k,l
|
||||
logical :: good
|
||||
call write_time(output_dets)
|
||||
N_det_cas = 0
|
||||
do i=1,N_det
|
||||
do l=1,n_cas_bitmask
|
||||
good = .True.
|
||||
do k=1,N_int
|
||||
good = good .and. ( &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
|
||||
enddo
|
||||
if (good) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (good) then
|
||||
N_det_cas += 1
|
||||
endif
|
||||
enddo
|
||||
N_det_cas = max(N_det_cas, 1)
|
||||
call write_int(output_dets,N_det_cas, 'Number of determinants in the CAS')
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,N_det_cas) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_cas_coefs, (N_det_cas,n_states) ]
|
||||
&BEGIN_PROVIDER [ integer, idx_cas, (N_det_cas) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
integer :: i, k, l, m
|
||||
logical :: good
|
||||
m=0
|
||||
do i=1,N_det
|
||||
do l=1,n_cas_bitmask
|
||||
good = .True.
|
||||
do k=1,N_int
|
||||
good = good .and. ( &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
|
||||
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
|
||||
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
|
||||
enddo
|
||||
if (good) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (good) then
|
||||
m = m+1
|
||||
do k=1,N_int
|
||||
psi_cas(k,1,m) = psi_det(k,1,i)
|
||||
psi_cas(k,2,m) = psi_det(k,2,i)
|
||||
enddo
|
||||
idx_cas(m) = i
|
||||
do k=1,N_states
|
||||
psi_cas_coefs(m,k) = psi_coef(i,k)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_sd, (N_int,2,N_det) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_sd_coefs, (N_det,n_states) ]
|
||||
&BEGIN_PROVIDER [ integer, idx_cas, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ integer, idx_sd, (N_det) ]
|
||||
&BEGIN_PROVIDER [ integer, N_det_sd]
|
||||
&BEGIN_PROVIDER [ integer, N_det_cas]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! SD
|
||||
END_DOC
|
||||
integer :: i_cas,i_sd,j,k
|
||||
integer :: i_sd,j,k
|
||||
integer :: degree
|
||||
logical :: in_cas
|
||||
i_cas=0
|
||||
i_sd =0
|
||||
do k=1,N_det
|
||||
in_cas = .False.
|
||||
do j=1,n_det_generators
|
||||
call get_excitation_degree(psi_generators(1,1,j), psi_det(1,1,k), degree, N_int)
|
||||
do j=1,N_det_cas
|
||||
call get_excitation_degree(psi_cas(1,1,j), psi_det(1,1,k), degree, N_int)
|
||||
if (degree == 0) then
|
||||
i_cas += 1
|
||||
psi_cas(1:N_int,1:2,i_cas) = psi_det(1:N_int,1:2,k)
|
||||
psi_cas_coefs(i_cas,1:N_states) = psi_coef(k,1:N_states)
|
||||
in_cas = .True.
|
||||
idx_cas(i_cas) = k
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
|
|
@ -38,7 +124,6 @@
|
|||
endif
|
||||
enddo
|
||||
N_det_sd = i_sd
|
||||
N_det_cas = i_cas
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, lambda_mrcc, (psi_det_size,n_states) ]
|
||||
|
|
@ -63,15 +148,3 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (psi_det_size,n_states) ]
|
|||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
subroutine update_generators
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
n_det_generators = N_det_sd
|
||||
do k=1,N_det_sd
|
||||
do j=1,2
|
||||
do i=1,N_int
|
||||
psi_generators(i,j,k) = psi_sd(i,j,k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
|
|
|||
|
|
@ -1 +1 @@
|
|||
AOs BiInts Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected
|
||||
AOs BiInts Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected MRCC
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user