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https://github.com/LCPQ/quantum_package
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184 lines
6.9 KiB
Fortran
184 lines
6.9 KiB
Fortran
subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
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use bitmasks
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implicit none
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integer, intent(in) :: ndetref,nstates,ndetnonref
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double precision, intent(inout) :: delta_ii_(ndetref,nstates),delta_ij_(ndetref,ndetnonref,nstates)
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integer :: i,j,k,l,m
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integer :: i_state
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integer :: N_connect_ref
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integer*2,allocatable :: excitation_operators(:,:)
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double precision, allocatable :: amplitudes_phase_less(:)
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double precision, allocatable :: coef_test(:)
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integer(bit_kind), allocatable :: key_test(:,:)
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integer, allocatable :: index_connected(:)
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integer :: i_hole,i_particle,ispin,i_ok,connected_to_ref,index_wf
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integer, allocatable :: idx_vector(:)
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double precision :: phase_ij
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double precision :: dij,phase_la
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double precision :: hij,phase
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integer :: exc(0:2,2,2),degree
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logical :: is_in_wavefunction
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double precision, allocatable :: delta_ij_tmp(:,:,:), delta_ii_tmp(:,:)
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logical, external :: is_in_psi_ref
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i_state = 1
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allocate(excitation_operators(5,N_det_non_ref))
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allocate(amplitudes_phase_less(N_det_non_ref))
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allocate(index_connected(N_det_non_ref))
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(N_det_ref, N_det_non_ref, psi_ref, i_state, &
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!$OMP N_connect_ref,index_connected,psi_non_ref, &
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!$OMP excitation_operators,amplitudes_phase_less, &
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!$OMP psi_non_ref_coef,N_int,lambda_mrcc, &
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!$OMP delta_ii_,delta_ij_,psi_ref_coef,nstates, &
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!$OMP mo_integrals_threshold,idx_non_ref_rev) &
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!$OMP PRIVATE(i,j,k,l,hil,phase_il,exc,degree,t_il, &
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!$OMP key_test,i_ok,phase_la,hij,phase_ij,m, &
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!$OMP dij,idx_vector,delta_ij_tmp, &
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!$OMP delta_ii_tmp,phase)
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allocate(idx_vector(0:N_det_non_ref))
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allocate(key_test(N_int,2))
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allocate(delta_ij_tmp(size(delta_ij_,1),size(delta_ij_,2),nstates))
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allocate(delta_ii_tmp(size(delta_ij_,1),nstates))
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delta_ij_tmp = 0.d0
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delta_ii_tmp = 0.d0
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do i = 1, N_det_ref
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!$OMP SINGLE
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call get_excitation_operators_for_one_ref(psi_ref(1,1,i),i_state,N_det_non_ref,N_connect_ref,excitation_operators,amplitudes_phase_less,index_connected)
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print*,'N_connect_ref =',N_connect_ref
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print*,'N_det_non_ref =',N_det_non_ref
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!$OMP END SINGLE
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!$OMP BARRIER
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!$OMP DO SCHEDULE(dynamic)
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do l = 1, N_det_non_ref
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! print *, l, '/', N_det_non_ref
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double precision :: t_il,phase_il,hil
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call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,l),N_int,hil,phase_il,exc,degree)
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t_il = hil * lambda_mrcc(i_state,l)
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if (dabs(t_il) < mo_integrals_threshold) then
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cycle
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endif
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! loop on the non ref determinants
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do j = 1, N_connect_ref
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! loop on the excitation operators linked to i
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do k = 1, N_int
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key_test(k,1) = psi_non_ref(k,1,l)
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key_test(k,2) = psi_non_ref(k,2,l)
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enddo
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! we apply the excitation operator T_I->j
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call apply_excitation_operator(key_test,excitation_operators(1,j),i_ok)
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if(i_ok.ne.1)cycle
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! we check if such determinant is already in the wave function
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if(is_in_wavefunction(key_test,N_int))cycle
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! we get the phase for psi_non_ref(l) -> T_I->j |psi_non_ref(l)>
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call get_excitation(psi_non_ref(1,1,l),key_test,exc,degree,phase_la,N_int)
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! we get the phase T_I->j
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call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,index_connected(j)),N_int,hij,phase_ij,exc,degree)
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! we compute the contribution to the coef of key_test
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dij = t_il * hij * phase_la *phase_ij *lambda_mrcc(i_state,index_connected(j)) * 0.5d0
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if (dabs(dij) < mo_integrals_threshold) then
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cycle
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endif
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! we compute the interaction of such determinant with all the non_ref dets
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call filter_connected(psi_non_ref,key_test,N_int,N_det_non_ref,idx_vector)
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do k = 1, idx_vector(0)
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m = idx_vector(k)
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call i_H_j_phase_out(key_test,psi_non_ref(1,1,m),N_int,hij,phase,exc,degree)
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delta_ij_tmp(i,m,i_state) += hij * dij
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enddo
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enddo
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if(dabs(psi_ref_coef(i,i_state)).le.5.d-5) then
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delta_ii_tmp(i,i_state) -= &
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delta_ij_tmp(i,l,i_state) * psi_non_ref_coef(l,i_state) &
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/ psi_ref_coef(i,i_state)
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endif
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enddo
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!$OMP END DO
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enddo
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!$OMP CRITICAL
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delta_ij_ = delta_ij_ + delta_ij_tmp
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delta_ii_ = delta_ii_ + delta_ii_tmp
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!$OMP END CRITICAL
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deallocate(delta_ii_tmp,delta_ij_tmp)
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deallocate(idx_vector)
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deallocate(key_test)
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!$OMP END PARALLEL
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deallocate(excitation_operators)
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deallocate(amplitudes_phase_less)
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end
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subroutine apply_excitation_operator(key_in,excitation_operator,i_ok)
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use bitmasks
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implicit none
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integer(bit_kind), intent(inout) :: key_in
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integer, intent (out) :: i_ok
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integer*2 :: excitation_operator(5)
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integer :: i_particle,i_hole,ispin
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! Do excitation
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if(excitation_operator(5)==1)then ! mono alpha
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i_hole = excitation_operator(1)
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i_particle = excitation_operator(2)
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ispin = 1
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call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
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else if (excitation_operator(5)==-1)then ! mono beta
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i_hole = excitation_operator(3)
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i_particle = excitation_operator(4)
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ispin = 2
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call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
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else if (excitation_operator(5) == -2 )then ! double beta
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i_hole = excitation_operator(1)
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i_particle = excitation_operator(2)
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ispin = 2
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call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
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if(i_ok.ne.1)return
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i_hole = excitation_operator(3)
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i_particle = excitation_operator(4)
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ispin = 2
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call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
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else if (excitation_operator(5) == 2 )then ! double alpha
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i_hole = excitation_operator(1)
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i_particle = excitation_operator(2)
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ispin = 1
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call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
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if(i_ok.ne.1)return
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i_hole = excitation_operator(3)
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i_particle = excitation_operator(4)
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ispin = 1
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call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
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else if (excitation_operator(5) == 0 )then ! double alpha/alpha
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i_hole = excitation_operator(1)
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i_particle = excitation_operator(2)
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ispin = 1
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call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
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if(i_ok.ne.1)return
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i_hole = excitation_operator(3)
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i_particle = excitation_operator(4)
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ispin = 2
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call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
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endif
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end
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