mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Moves psi_cas in Dets
This commit is contained in:
parent
99e63935d4
commit
0f2bdedb90
@ -10,10 +10,6 @@ end
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subroutine run
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subroutine run
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implicit none
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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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integer :: i,j
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integer :: i,j
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print *, 'CAS'
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print *, 'CAS'
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print *, '==='
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print *, '==='
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@ -22,13 +18,13 @@ subroutine run
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call debug_det(psi_cas(1,1,i),N_int)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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enddo
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print *, 'SD'
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! print *, 'SD'
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print *, '=='
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! print *, '=='
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do i=1,N_det_sd
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! do i=1,N_det_non_cas
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print *, psi_sd_coefs(i,:)
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! print *, psi_non_cas_coefs(i,:)
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call debug_det(psi_sd(1,1,i),N_int)
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! call debug_det(psi_non_cas(1,1,i),N_int)
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enddo
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! enddo
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print *, 'xxx', 'Energy CAS+SD', ci_energy
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call write_double(6,ci_energy(1),"Initial CI energy")
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end
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end
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subroutine run_mrcc_test
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subroutine run_mrcc_test
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implicit none
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implicit none
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@ -46,14 +42,7 @@ end
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subroutine run_mrcc
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subroutine run_mrcc
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implicit none
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implicit none
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integer :: i,j
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integer :: i,j
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print *, 'MRCC'
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print *, '===='
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print *, ''
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print *, 'CAS+SD energy : ', ci_energy_dressed(:)
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print *, ''
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! call diagonalize_ci_dressed
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! call save_wavefunction_unsorted
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double precision :: E_new, E_old, delta_e
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double precision :: E_new, E_old, delta_e
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integer :: iteration
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integer :: iteration
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E_new = 0.d0
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E_new = 0.d0
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@ -71,5 +60,7 @@ subroutine run_mrcc
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delta_E = dabs(E_new - E_old)
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delta_E = dabs(E_new - E_old)
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call write_double(6,ci_energy_dressed(1),"MRCC energy")
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call write_double(6,ci_energy_dressed(1),"MRCC energy")
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enddo
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enddo
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call ezfio_set_mrcc_energy(ci_energy_dressed(1))
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! call save_wavefunction
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end
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end
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@ -28,38 +28,44 @@ subroutine mrcc_dress(delta_ij_,Ndet,i_generator,n_selected,det_buffer,Nint,ipro
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integer :: h1,h2,p1,p2,s1,s2
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integer :: h1,h2,p1,p2,s1,s2
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integer(bit_kind):: tmp_det(Nint,2)
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integer(bit_kind):: tmp_det(Nint,2)
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integer :: iint, ipos
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integer :: iint, ipos
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! integer :: istate, i_sd, i_cas
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integer :: i_state, k_sd, l_sd, i_I, i_alpha
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! |I>
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! |I>
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! |alpha>
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! |alpha>
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do i=1,N_tq
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do i_alpha=1,N_tq
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call get_excitation_degree_vector(psi_sd,tq(1,1,i),degree_alpha,Nint,N_det_sd,idx_alpha)
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call get_excitation_degree_vector(psi_non_cas,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_cas,idx_alpha)
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! |I>
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! |I>
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do j=1,N_det_cas
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do i_I=1,N_det_cas
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! Find triples and quadruple grand parents
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! Find triples and quadruple grand parents
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call get_excitation_degree(tq(1,1,i),psi_cas(1,1,j),degree,Nint)
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call get_excitation_degree(tq(1,1,i_alpha),psi_cas(1,1,i_I),degree,Nint)
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if (degree > 4) then
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if (degree > 4) then
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cycle
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cycle
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endif
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endif
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dIa(:) = 0.d0
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do i_state=1,N_states
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dIa(i_state) = 0.d0
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enddo
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! <I| <> |alpha>
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! <I| <> |alpha>
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do k=1,idx_alpha(0)
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do k_sd=1,idx_alpha(0)
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call get_excitation_degree(psi_cas(1,1,j),psi_sd(1,1,idx_alpha(k)),degree,Nint)
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call get_excitation_degree(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(k_sd)),degree,Nint)
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if (degree > 2) then
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if (degree > 2) then
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cycle
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cycle
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endif
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endif
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! <I| k |alpha>
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! <I| /k\ |alpha>
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! <I|H|k>
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! <I|H|k>
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call i_h_j(psi_cas(1,1,j),psi_sd(1,1,idx_alpha(k)),Nint,hIk)
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call i_h_j(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(k_sd)),Nint,hIk)
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dIk(:) = hIk * lambda_mrcc(idx_alpha(k),:)
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do i_state=1,N_states
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! Exc(k -> alpha)
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dIk(i_state) = hIk * lambda_mrcc(idx_alpha(k_sd),i_state)
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call get_excitation(psi_sd(1,1,idx_alpha(k)),tq(1,1,i),exc,degree,phase,Nint)
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enddo
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! |l> = Exc(k -> alpha) |I>
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call get_excitation(psi_non_cas(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
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call decode_exc(exc,degree,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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tmp_det(1:Nint,1:2) = psi_cas(1,1,j)
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tmp_det(1:Nint,1:2) = psi_cas(1,1,i_I)
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! Hole (see list_to_bitstring)
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! Hole (see list_to_bitstring)
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iint = ishft(h1-1,-bit_kind_shift) + 1
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iint = ishft(h1-1,-bit_kind_shift) + 1
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ipos = h1-ishft((iint-1),bit_kind_shift)-1
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ipos = h1-ishft((iint-1),bit_kind_shift)-1
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@ -81,28 +87,37 @@ subroutine mrcc_dress(delta_ij_,Ndet,i_generator,n_selected,det_buffer,Nint,ipro
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tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
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tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos)
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endif
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endif
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dka(:) = 0.d0
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! <I| \l/ |alpha>
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do l=k+1,idx_alpha(0)
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do i_state=1,N_states
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call get_excitation_degree(tmp_det,psi_sd(1,1,idx_alpha(l)),degree,Nint)
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dka(i_state) = 0.d0
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enddo
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do l_sd=k_sd+1,idx_alpha(0)
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call get_excitation_degree(tmp_det,psi_non_cas(1,1,idx_alpha(l_sd)),degree,Nint)
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if (degree == 0) then
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if (degree == 0) then
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call get_excitation(psi_cas(1,1,j),psi_sd(1,1,idx_alpha(l)),exc,degree,phase2,Nint)
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call get_excitation(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
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call i_h_j(psi_cas(1,1,j),psi_sd(1,1,idx_alpha(l)),Nint,hIl)
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call i_h_j(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(l_sd)),Nint,hIl)
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dka(:) = hIl * lambda_mrcc(idx_alpha(l),:) * phase * phase2
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do i_state=1,N_states
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dka(i_state) = hIl * lambda_mrcc(idx_alpha(l_sd),i_state) * phase * phase2
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enddo
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exit
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exit
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endif
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endif
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enddo
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enddo
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do l=1,N_states
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do i_state=1,N_states
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dIa(l) += dka(l)*dIk(l)
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dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
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enddo
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enddo
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enddo
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enddo
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ci_inv(1:N_states) = 1.d0/psi_cas_coefs(j,1:N_states)
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do l=1,idx_alpha(0)
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do i_state=1,N_states
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k = idx_alpha(l)
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ci_inv(i_state) = 1.d0/psi_cas_coefs(i_I,i_state)
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call i_h_j(tq(1,1,i),psi_sd(1,1,idx_alpha(l)),Nint,hla)
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enddo
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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call i_h_j(tq(1,1,i_alpha),psi_non_cas(1,1,idx_alpha(l_sd)),Nint,hla)
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do m=1,N_states
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do m=1,N_states
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delta_ij_(idx_sd(k),idx_cas(j),m) += dIa(m) * hla
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delta_ij_(idx_non_cas(k_sd),idx_cas(i_I),m) += dIa(m) * hla
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delta_ij_(idx_cas(j),idx_sd(k),m) += dIa(m) * hla
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delta_ij_(idx_cas(i_I),idx_non_cas(k_sd),m) += dIa(m) * hla
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delta_ij_(idx_cas(j),idx_cas(j),m) -= dIa(m) * hla * ci_inv(m) * psi_sd_coefs(k,m)
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delta_ij_(idx_cas(i_I),idx_cas(i_I),m) -= dIa(m) * hla * ci_inv(m) * psi_non_cas_coefs(k_sd,m)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -115,13 +130,13 @@ end
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subroutine mrcc_dress_simple(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nint,iproc)
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subroutine mrcc_dress_simple(delta_ij_non_cas_,Ndet_non_cas,i_generator,n_selected,det_buffer,Nint,iproc)
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use bitmasks
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use bitmasks
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implicit none
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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) :: i_generator,n_selected, Nint, iproc
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integer, intent(in) :: Ndet_sd
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integer, intent(in) :: Ndet_non_cas
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double precision, intent(inout) :: delta_ij_sd_(Ndet_sd,Ndet_sd,*)
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double precision, intent(inout) :: delta_ij_non_cas_(Ndet_non_cas,Ndet_non_cas,*)
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,m
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integer :: i,j,k,m
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@ -143,18 +158,18 @@ subroutine mrcc_dress_simple(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buf
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double precision :: f(N_states)
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double precision :: f(N_states)
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do i=1,N_tq
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do i=1,N_tq
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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 get_excitation_degree_vector(psi_non_cas,tq(1,1,i),degree,Nint,Ndet_non_cas,idx)
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call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
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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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do m=1,N_states
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f(m) = 1.d0/(ci_electronic_energy(m)-haa)
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f(m) = 1.d0/(ci_electronic_energy(m)-haa)
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enddo
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enddo
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do k=1,idx(0)
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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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call i_h_j(tq(1,1,i),psi_non_cas(1,1,idx(k)),Nint,hka)
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do j=k,idx(0)
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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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call i_h_j(tq(1,1,i),psi_non_cas(1,1,idx(j)),Nint,haj)
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do m=1,N_states
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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_non_cas_(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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delta_ij_non_cas_(idx(j), idx(k),m) += haj*hka* f(m)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -1,130 +1,3 @@
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use bitmasks
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BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
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implicit none
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BEGIN_DOC
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! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
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END_DOC
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logical :: exists
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integer :: i
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PROVIDE ezfio_filename
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call ezfio_has_bitmasks_cas(exists)
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if (exists) then
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call ezfio_get_bitmasks_cas(cas_bitmask)
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else
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do i=1,N_cas_bitmask
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cas_bitmask(:,:,i) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det_cas ]
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implicit none
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BEGIN_DOC
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! Number of generator detetrminants
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END_DOC
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integer :: i,k,l
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logical :: good
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call write_time(output_dets)
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N_det_cas = 0
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do i=1,N_det
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do l=1,n_cas_bitmask
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
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enddo
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if (good) then
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exit
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endif
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enddo
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if (good) then
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N_det_cas += 1
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endif
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enddo
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N_det_cas = max(N_det_cas, 1)
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call write_int(output_dets,N_det_cas, 'Number of determinants in the CAS')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,N_det_cas) ]
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&BEGIN_PROVIDER [ double precision, psi_cas_coefs, (N_det_cas,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_cas, (N_det_cas) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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! Hartree-Fock determinant
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END_DOC
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integer :: i, k, l, m
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logical :: good
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m=0
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do i=1,N_det
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do l=1,n_cas_bitmask
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
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enddo
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if (good) then
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exit
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endif
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enddo
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if (good) then
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m = m+1
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do k=1,N_int
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psi_cas(k,1,m) = psi_det(k,1,i)
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psi_cas(k,2,m) = psi_det(k,2,i)
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enddo
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idx_cas(m) = i
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do k=1,N_states
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psi_cas_coefs(m,k) = psi_coef(i,k)
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enddo
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_sd, (N_int,2,N_det) ]
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&BEGIN_PROVIDER [ double precision, psi_sd_coefs, (N_det,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_sd, (N_det) ]
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&BEGIN_PROVIDER [ integer, N_det_sd]
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implicit none
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BEGIN_DOC
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! SD
|
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END_DOC
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integer :: i_sd,j,k
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integer :: degree
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logical :: in_cas
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i_sd =0
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do k=1,N_det
|
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in_cas = .False.
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do j=1,N_det_cas
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call get_excitation_degree(psi_cas(1,1,j), psi_det(1,1,k), 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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double precision :: hij
|
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i_sd += 1
|
|
||||||
psi_sd(1:N_int,1:2,i_sd) = psi_det(1:N_int,1:2,k)
|
|
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psi_sd_coefs(i_sd,1:N_states) = psi_coef(k,1:N_states)
|
|
||||||
idx_sd(i_sd) = k
|
|
||||||
endif
|
|
||||||
enddo
|
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||||||
N_det_sd = i_sd
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, lambda_mrcc, (psi_det_size,n_states) ]
|
BEGIN_PROVIDER [ double precision, lambda_mrcc, (psi_det_size,n_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
@ -133,15 +6,15 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (psi_det_size,n_states) ]
|
|||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,k
|
integer :: i,k
|
||||||
double precision :: ihpsi(N_states)
|
double precision :: ihpsi(N_states)
|
||||||
do i=1,N_det_sd
|
do i=1,N_det_non_cas
|
||||||
call i_h_psi(psi_sd(1,1,i), psi_cas, psi_cas_coefs, N_int, N_det_cas, &
|
call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coefs, N_int, N_det_cas, &
|
||||||
size(psi_cas_coefs,1), n_states, ihpsi)
|
size(psi_cas_coefs,1), n_states, ihpsi)
|
||||||
double precision :: hij
|
double precision :: hij
|
||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
if (dabs(ihpsi(k)) < 1.d-6) then
|
if (dabs(ihpsi(k)) < 1.d-6) then
|
||||||
lambda_mrcc(i,k) = 0.d0
|
lambda_mrcc(i,k) = 0.d0
|
||||||
else
|
else
|
||||||
lambda_mrcc(i,k) = psi_sd_coefs(i,k)/ihpsi(k)
|
lambda_mrcc(i,k) = psi_non_cas_coefs(i,k)/ihpsi(k)
|
||||||
lambda_mrcc(i,k) = min( lambda_mrcc (i,k),0.d0 )
|
lambda_mrcc(i,k) = min( lambda_mrcc (i,k),0.d0 )
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
@ -158,13 +31,13 @@ BEGIN_PROVIDER [ character*(32), dressing_type ]
|
|||||||
dressing_type = "MRCC"
|
dressing_type = "MRCC"
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij_sd, (N_det_sd, N_det_sd,N_states) ]
|
BEGIN_PROVIDER [ double precision, delta_ij_non_cas, (N_det_non_cas, N_det_non_cas,N_states) ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Dressing matrix in SD basis
|
! Dressing matrix in SD basis
|
||||||
END_DOC
|
END_DOC
|
||||||
delta_ij_sd = 0.d0
|
delta_ij_non_cas = 0.d0
|
||||||
call H_apply_mrcc_simple(delta_ij_sd,N_det_sd)
|
call H_apply_mrcc_simple(delta_ij_non_cas,N_det_non_cas)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
|
BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
|
||||||
@ -178,9 +51,9 @@ BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
|
|||||||
call H_apply_mrcc(delta_ij,N_det)
|
call H_apply_mrcc(delta_ij,N_det)
|
||||||
else if (dressing_type == "Simple") then
|
else if (dressing_type == "Simple") then
|
||||||
do m=1,N_states
|
do m=1,N_states
|
||||||
do j=1,N_det_sd
|
do j=1,N_det_non_cas
|
||||||
do i=1,N_det_sd
|
do i=1,N_det_non_cas
|
||||||
delta_ij(idx_sd(i),idx_sd(j),m) = delta_ij_sd(i,j,m)
|
delta_ij(idx_non_cas(i),idx_non_cas(j),m) = delta_ij_non_cas(i,j,m)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
Loading…
Reference in New Issue
Block a user