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complex cis and cisd
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@ -130,9 +130,15 @@ class H_apply(object):
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!$OMP END PARALLEL
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call dsort(H_jj,iorder,N_det)
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if (is_complex) then
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do k=1,N_states
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psi_coef_complex(iorder(k),k) = (1.d0,0.d0)
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enddo
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else
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do k=1,N_states
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psi_coef(iorder(k),k) = 1.d0
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enddo
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endif
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deallocate(H_jj,iorder)
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"""
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@ -141,7 +147,11 @@ class H_apply(object):
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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if (is_complex) then
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SOFT_TOUCH psi_det psi_coef_complex N_det
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else
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SOFT_TOUCH psi_det psi_coef N_det
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endif
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"""
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s["printout_now"] = """write(6,*) &
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100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'"""
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@ -77,8 +77,13 @@ subroutine run
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endif
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call ezfio_set_cis_energy(CI_energy)
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if (is_complex) then
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psi_coef_complex = ci_eigenvectors_complex
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SOFT_TOUCH psi_coef_complex
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else
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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endif
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call save_wavefunction
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end
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@ -61,16 +61,29 @@ subroutine run
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else
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call H_apply_cisd
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endif
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if (is_complex) then
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psi_coef_complex = ci_eigenvectors_complex
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SOFT_TOUCH psi_coef_complex
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else
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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endif
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call save_wavefunction
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call ezfio_set_cisd_energy(CI_energy)
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if (is_complex) then
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do i = 1,N_states
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k = maxloc(cdabs(psi_coef_sorted_complex(1:N_det,i)),dim=1)
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delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
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cisdq(i) = CI_energy(i) + delta_E * (1.d0 - cdabs(psi_coef_sorted_complex(k,i))**2)
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enddo
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else
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do i = 1,N_states
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k = maxloc(dabs(psi_coef_sorted(1:N_det,i)),dim=1)
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delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
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cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
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enddo
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endif
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print *, 'N_det = ', N_det
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print*,''
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print*,'******************************'
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@ -20,8 +20,13 @@ subroutine run_cisd
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print*, i ,CI_energy(i) - CI_energy(1)
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enddo
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endif
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if (is_complex) then
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psi_coef_complex = ci_eigenvectors_complex
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SOFT_TOUCH psi_coef_complex
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else
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psi_coef = ci_eigenvectors
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SOFT_TOUCH psi_coef
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endif
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call save_wavefunction
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call ezfio_set_cisd_energy(CI_energy)
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@ -256,7 +256,7 @@ subroutine copy_H_apply_buffer_to_wf
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call remove_duplicates_in_psi_det(found_duplicates)
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do k=1,N_states
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call normalize(psi_coef_complex(1,k),N_det)
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call normalize_complex(psi_coef_complex(1,k),N_det)
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enddo
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SOFT_TOUCH N_det psi_det psi_coef_complex
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else
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