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https://github.com/LCPQ/quantum_package
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truncate_wf_spin
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@ -53,7 +53,9 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
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do i_state=1,N_states
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hdress = c_alpha(i_state) * i_h_alpha
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sdress = c_alpha(i_state) * i_s_alpha
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!$OMP ATOMIC
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delta_ij_loc(i_state,j,1) = delta_ij_loc(i_state,j,1) + hdress
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!$OMP ATOMIC
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delta_ij_loc(i_state,j,2) = delta_ij_loc(i_state,j,2) + sdress
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enddo
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enddo
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@ -65,53 +65,52 @@ subroutine run
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enddo
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!$OMP END PARALLEL DO
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endif
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if (ci_threshold > norm_sort(j)) then
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cycle
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if (ci_threshold <= norm_sort(j)) then
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exit
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endif
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u_0(1:N_det,1:N_states) = psi_bilinear_matrix_values(1:N_det,1:N_states)
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v_0(1:N_det,1:N_states) = 0.d0
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u_t(1:N_states,1:N_det) = 0.d0
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v_t(1:N_states,1:N_det) = 0.d0
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s_t(1:N_states,1:N_det) = 0.d0
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call dtranspose( &
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u_0, &
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size(u_0, 1), &
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u_t, &
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size(u_t, 1), &
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N_det, N_states)
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print *, 'Computing H|Psi> ...'
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call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_states,N_det,1,N_det,0,1)
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print *, 'Done'
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call dtranspose( &
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v_t, &
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size(v_t, 1), &
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v_0, &
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size(v_0, 1), &
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N_states, N_det)
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double precision, external :: u_dot_u, u_dot_v
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do i=1,N_states
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e_0(i) = u_dot_v(u_0(1,i),v_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
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print *, 'E = ', e_0(i) + nuclear_repulsion
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enddo
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m = 0
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do k=1,n_det
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if (sum(psi_bilinear_matrix_values(k,1:N_states)) /= 0.d0) then
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m = m+1
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endif
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enddo
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do k=1,N_states
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E = E_0(k) + nuclear_repulsion
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enddo
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print *, 'Number of determinants:', m
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exit
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enddo
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m = 0
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do k=1,n_det
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if (sum(psi_bilinear_matrix_values(k,1:N_states)) /= 0.d0) then
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m = m+1
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endif
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enddo
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do k=1,N_states
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E = E_0(k) + nuclear_repulsion
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enddo
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print *, 'Number of determinants:', m
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call wf_of_psi_bilinear_matrix(.True.)
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call save_wavefunction
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u_0(1:N_det,1:N_states) = psi_bilinear_matrix_values(1:N_det,1:N_states)
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v_0(1:N_det,1:N_states) = 0.d0
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u_t(1:N_states,1:N_det) = 0.d0
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v_t(1:N_states,1:N_det) = 0.d0
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s_t(1:N_states,1:N_det) = 0.d0
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call dtranspose( &
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u_0, &
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size(u_0, 1), &
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u_t, &
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size(u_t, 1), &
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N_det, N_states)
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print *, 'Computing H|Psi> ...'
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call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_states,N_det,1,N_det,0,1)
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print *, 'Done'
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call dtranspose( &
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v_t, &
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size(v_t, 1), &
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v_0, &
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size(v_0, 1), &
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N_states, N_det)
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double precision, external :: u_dot_u, u_dot_v
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do i=1,N_states
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e_0(i) = u_dot_v(u_0(1,i),v_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
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print *, 'E(',i,') = ', e_0(i) + nuclear_repulsion
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enddo
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deallocate (iorder, norm_sort)
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end
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@ -369,7 +369,7 @@ end function
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! gen_per_cp : number of generators per checkpoint
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END_DOC
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comb_teeth = 64
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N_cps_max = 64
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N_cps_max = 256
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gen_per_cp = (N_det_generators / N_cps_max) + 1
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END_PROVIDER
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