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https://github.com/LCPQ/quantum_package
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dirty - noiter version
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@ -129,7 +129,7 @@ END_PROVIDER
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do j=1,i
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call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
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delta_cas(i,j,i_state) = 0d0
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if(no_mono_dressing .and. degree == 1) cycle
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!if(no_mono_dressing .and. degree == 1) cycle
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do k=1,N_det_non_ref
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call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
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@ -220,7 +220,7 @@ end function
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end do
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kloop: do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
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kloop: do k=cepa0_shortcut(blok), i ! cepa0_shortcut(blok+1)-1
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if(lambda_mrcc(i_state, det_cepa0_idx(k)) == 0d0) cycle
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do ni=1,N_int
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@ -426,7 +426,7 @@ implicit none
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call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,i_I),N_int,hIi)
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diI = hIi * lambda_mrcc(i_state, i)
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do J = 1 , N_det_ref !!!
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do J = 1 , i_I ! N_det_ref !!!
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call get_excitation(psi_ref(1,1,i_I),psi_ref(1,1,J),exc_IJ,degree,phase_IJ,N_int)
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call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,J),N_int,hJi)
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delta_JI = hJi * diI
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@ -6,7 +6,7 @@ subroutine run(N_st,energy)
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integer, intent(in) :: N_st
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double precision, intent(out) :: energy(N_st)
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integer :: i
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integer :: i,j
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double precision :: E_new, E_old, delta_e
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integer :: iteration
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@ -18,6 +18,18 @@ subroutine run(N_st,energy)
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thresh_mrcc = 1d-7
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n_it_mrcc_max = 10
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if(no_mono_dressing) then
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do j=1,N_states_diag
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef ci_energy_dressed
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call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
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call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
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call save_wavefunction
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energy(:) = ci_energy_dressed(:)
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else
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E_new = 0.d0
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delta_E = 1.d0
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iteration = 0
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@ -41,7 +53,7 @@ subroutine run(N_st,energy)
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enddo
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call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
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energy(:) = ci_energy_dressed(:)
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endif
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end
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