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parameters.irp.f
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Manu
parent
17c157a1f3
commit
762fbd41cc
@ -307,7 +307,9 @@ end
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&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti, (mo_tot_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Transform Bi-electronic integrals <ij|ij> and <ij|ji>
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! mo_bielec_integral_jj(i,j) = J_ij
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! mo_bielec_integral_jj_exchange(i,j) = J_ij
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! mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
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END_DOC
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integer :: i,j,p,q,r,s
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@ -1,4 +1,4 @@
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program CIS_DT
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program CIS_D
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implicit none
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integer :: i
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print*,'MP2_dresssing=',mp2_dressing
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@ -18,7 +18,7 @@ endif
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print*,'i = ',i
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print*,'CIS = ',eigenvalues_CIS(i)
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print*,'CIS(DdT)= ',eigenvalues_CIS_dress_D(i)
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print*,'s2(DdT) = ',s_2_CIS_dress_D_dt(i)
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print*,'s2(DdT) = ',s_2_CIS_dress_D(i)
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print*,'<x> = ',CIS_states_properties(1,i)
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print*,'<y> = ',CIS_states_properties(2,i)
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print*,'<z> = ',CIS_states_properties(3,i)
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@ -27,39 +27,39 @@ endif
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print*,'<zz> = ',CIS_states_properties(6,i)
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print*,''
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enddo
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double precision :: delta_E_CIS,delta_E_CIS_DT,convert
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double precision :: delta_E_CIS,delta_E_CIS_D,convert
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convert = 1.d0
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print*,'Excitation energies : CIS CIS_DT (Hartree)'
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print*,'Excitation energies : CIS CIS_D (Hartree)'
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do i = 2, n_state_CIS
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delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
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delta_E_CIS_DT = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
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write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert
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delta_E_CIS_D = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
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write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_D*convert
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enddo
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convert = 27.2114d0
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print*,'Excitation energies : CIS CIS_DT (eV)'
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print*,'Excitation energies : CIS CIS_D (eV)'
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do i = 2, n_state_CIS
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delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
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delta_E_CIS_DT = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
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write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.6,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert
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delta_E_CIS_D = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
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write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.6,x))')i,delta_E_CIS*convert,delta_E_CIS_D*convert
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enddo
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convert = 219475d0
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print*,'Excitation energies : CIS CIS_DT (cm-1)'
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print*,'Excitation energies : CIS CIS_D (cm-1)'
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do i = 2, n_state_CIS
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delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
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delta_E_CIS_DT = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
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write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.1,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert
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delta_E_CIS_D = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
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write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.1,x))')i,delta_E_CIS*convert,delta_E_CIS_D*convert
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enddo
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convert = 627.51d0
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print*,'Excitation energies : CIS CIS_DT (Kcal/mol)'
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print*,'Excitation energies : CIS CIS_D (Kcal/mol)'
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do i = 2, n_state_CIS
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delta_E_CIS = eigenvalues_CIS(i) - eigenvalues_CIS(1)
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delta_E_CIS_DT = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
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write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_DT*convert
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delta_E_CIS_D = eigenvalues_CIS_dress_D(i) - eigenvalues_CIS_dress_D(1)
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write(*,'(I3,xxxxxxxxxxxxxxxx,5(F16.5,x))')i,delta_E_CIS*convert,delta_E_CIS_D*convert
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enddo
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!if(save_all_dm_cis)then
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@ -212,7 +212,8 @@
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allocate (delta_H_matrix_doub(size_psi_CIS,size_psi_CIS))
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allocate(eigvalues(size_psi_CIS),eigvectors(size_psi_CIS,size_psi_CIS))
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do i = 1,n_state_CIS
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call dress_by_doubles(eigenvalues_CIS(i),coefs_CIS(1,i),delta_H_matrix_doub,size_psi_CIS) !dressing of the Doubles
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! call dress_by_doubles(eigenvalues_CIS(i),coefs_CIS(1,i),delta_H_matrix_doub,size_psi_CIS) !dressing of the Doubles
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delta_H_matrix_doub = 0.d0
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do j = 1,size_psi_CIS
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do k = 1,size_psi_CIS
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@ -220,6 +221,14 @@
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enddo
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delta_H_matrix_doub(j,j) += dress_T_discon_array_CIS(j)
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enddo
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double precision :: accu
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accu = 0.d0
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do j = 1, size_psi_CIS
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do k = 1, size_psi_CIS
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accu += delta_H_matrix_doub(j,k) * coefs_CIS(j,i) * coefs_CIS(k,i)
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enddo
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enddo
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call lapack_diag(eigvalues,eigvectors,delta_H_matrix_doub,size_psi_CIS,size_psi_CIS)
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! state following
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@ -235,7 +244,9 @@
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endif
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! <CIS(i)|state(k)>
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enddo
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! print*,'overlap = ',max_overlap
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print*,i,i_overlap
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print*,'overlap = ',max_overlap
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i_overlap = i
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overlap_Ddt=max_overlap
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do k = 1,size_psi_CIS
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eigenvectors_CIS_dress_D_dt(k,i) = eigvectors(k,i_overlap)
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@ -248,6 +259,9 @@
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call get_s2_u0(psi_CIS,eigenvectors_CIS_dress_D_dt(1,i),size_psi_CIS,size_psi_CIS,s2)
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s_2_CIS_dress_D_dt(i) = s2
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eigenvalues_CIS_dress_D_dt(i) = eigvalues(i_overlap)
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print*,'eigenvalues_CIS_dress_D_dt(i)= ',eigenvalues_CIS_dress_D_dt(i)
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print*,'accu = ',accu
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print*,'eigenvalues_CIS = ',eigenvalues_CIS(i)
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enddo
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END_PROVIDER
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252
src/CIS_dressed/EN2.irp.f
Normal file
252
src/CIS_dressed/EN2.irp.f
Normal file
@ -0,0 +1,252 @@
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BEGIN_PROVIDER [double precision, EN2_corr_energy]
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&BEGIN_PROVIDER [double precision, p_imp_EN,(elec_alpha_num+1:n_act_cis)]
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&BEGIN_PROVIDER [double precision, h_imp_EN,(n_core_cis+1:elec_alpha_num)]
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&BEGIN_PROVIDER [double precision, hp_imp_EN,(n_core_cis+1:elec_alpha_num,elec_alpha_num+1:n_act_cis)]
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BEGIN_DOC
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!Calculation of the EN2 correlation energy (EN2_corr_energy)
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!and calculation of the contribution of the disconnected Triples on the
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!Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
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END_DOC
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implicit none
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integer :: i,j,k,l !variables for going over the occupied (i,j) and virutal (k,l)
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double precision :: direct,exchg,hij !calculating direct, exchange and total contribution
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double precision :: get_mo_bielec_integral
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double precision :: e_i,e_k,e_j,e_l !epsilons of i,j,k,l
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double precision :: delta_e_ik,delta_e_ikj
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double precision :: delta_e !delta epsilons
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double precision :: delta_e_tmp,H_jj_total
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integer :: ispin1,ispin2,i_ok
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print*,'EN2_corr_energy'
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EN2_corr_energy=0.d0
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do i=n_core_cis+1,elec_alpha_num
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h_imp_EN(i)=0.d0
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do k =elec_beta_num + 1, n_act_cis
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p_imp_EN(k)=0.d0
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hp_imp_EN(i,k)=0.d0
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enddo
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enddo
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print*,'HF_energy = ',HF_energy
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print*,'1'
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if(EN_2_2)then
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do i=n_core_cis+1,elec_alpha_num
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h_imp_EN(i)=0.d0
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e_i=diagonal_Fock_matrix_mo(i)
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do k=elec_alpha_num+1,n_act_cis
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hp_imp_EN(i,k)=0.d0
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e_k=diagonal_Fock_matrix_mo(k)
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delta_e_ik=e_i-e_k
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!same spin contribution for EN2_corr_energy
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do j=i+1,elec_alpha_num
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e_j=diagonal_Fock_matrix_mo(j)
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delta_e_ikj=delta_e_ik+e_j
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!same spin contribution for EN2_corr_energy and a part of the contribution to p_imp_EN,h_imp_EN
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do l=k+1,n_act_cis
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e_l=diagonal_Fock_matrix_mo(l)
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delta_e=delta_e_ikj-e_l
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delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
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mo_bielec_integral_jj_anti(k,l)
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delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
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mo_bielec_integral_jj_anti(i,l) + &
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mo_bielec_integral_jj_anti(j,k) + &
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mo_bielec_integral_jj_anti(j,l)
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!
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direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
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hij=(direct-exchg)*(direct-exchg)
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hij=0.5d0*(-delta_e-dsqrt(delta_e*delta_e+4.d0*hij))
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EN2_corr_energy=EN2_corr_energy+2*hij
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p_imp_EN(k)=p_imp_EN(k)+hij
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h_imp_EN(i)=h_imp_EN(i)+hij
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p_imp_EN(l)=p_imp_EN(l)+hij
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h_imp_EN(j)=h_imp_EN(j)+hij
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enddo
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enddo
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!same spin contribution for hp_imp_EN
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do j=n_core_cis+1,elec_alpha_num
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if(j==i)cycle
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e_j=diagonal_Fock_matrix_mo(j)
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delta_e_ikj=delta_e_ik+e_j
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do l=elec_alpha_num+1,n_act_cis
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if(l==k)cycle
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e_l=diagonal_Fock_matrix_mo(l)
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delta_e=delta_e_ikj-e_l
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delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
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mo_bielec_integral_jj_anti(k,l)
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delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
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mo_bielec_integral_jj_anti(i,l) + &
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mo_bielec_integral_jj_anti(j,k) + &
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mo_bielec_integral_jj_anti(j,l)
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direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
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hij=(direct-exchg)*(direct-exchg)
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hij = 0.5d0 * (-delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij))
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hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
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enddo
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enddo
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!different spin contribution
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do j=n_core_cis+1,elec_beta_num
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e_j=diagonal_Fock_matrix_mo(j)
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delta_e_ikj=delta_e_ik+e_j
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do l=elec_beta_num+1,n_act_cis
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e_l=diagonal_Fock_matrix_mo(l)
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delta_e=delta_e_ikj-e_l
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delta_e=delta_e-mo_bielec_integral_jj(i,j) - &
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mo_bielec_integral_jj(k,l)
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delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
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mo_bielec_integral_jj_anti(j,l) + &
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mo_bielec_integral_jj(i,l) + &
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mo_bielec_integral_jj(j,k)
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direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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hij=direct*direct
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hij=0.5d0*(-delta_e-dsqrt(delta_e*delta_e+4.d0*hij))
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EN2_corr_energy=EN2_corr_energy+hij
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p_imp_EN(k)=p_imp_EN(k)+hij
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h_imp_EN(i)=h_imp_EN(i)+hij
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hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
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enddo
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enddo
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enddo
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enddo
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print*,'2'
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else
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do i=n_core_cis+1,elec_alpha_num
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h_imp_EN(i)=0.d0
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e_i=diagonal_Fock_matrix_mo(i)
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do k=elec_alpha_num+1,n_act_cis
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hp_imp_EN(i,k)=0.d0
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e_k=diagonal_Fock_matrix_mo(k)
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delta_e_ik=e_i-e_k
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!same spin contribution for EN2_corr_energy
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do j=i+1,elec_alpha_num
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e_j=diagonal_Fock_matrix_mo(j)
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delta_e_ikj=delta_e_ik+e_j
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!same spin contribution for EN2_corr_energy and a part of the contribution to p_imp_EN,h_imp_EN
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do l=k+1,n_act_cis
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e_l=diagonal_Fock_matrix_mo(l)
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delta_e=delta_e_ikj-e_l
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delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
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mo_bielec_integral_jj_anti(k,l)
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delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
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mo_bielec_integral_jj_anti(i,l) + &
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mo_bielec_integral_jj_anti(j,k) + &
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mo_bielec_integral_jj_anti(j,l)
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!
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direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
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hij=(direct-exchg)*(direct-exchg)
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hij = hij*hij/delta_e
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EN2_corr_energy=EN2_corr_energy+2*hij
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p_imp_EN(k)=p_imp_EN(k)+hij
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h_imp_EN(i)=h_imp_EN(i)+hij
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p_imp_EN(l)=p_imp_EN(l)+hij
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h_imp_EN(j)=h_imp_EN(j)+hij
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enddo
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enddo
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!same spin contribution for hp_imp_EN
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do j=n_core_cis+1,elec_alpha_num
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if(j==i)cycle
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e_j=diagonal_Fock_matrix_mo(j)
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delta_e_ikj=delta_e_ik+e_j
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do l=elec_alpha_num+1,n_act_cis
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if(l==k)cycle
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e_l=diagonal_Fock_matrix_mo(l)
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delta_e=delta_e_ikj-e_l
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delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
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mo_bielec_integral_jj_anti(k,l)
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delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
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mo_bielec_integral_jj_anti(i,l) + &
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mo_bielec_integral_jj_anti(j,k) + &
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mo_bielec_integral_jj_anti(j,l)
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direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
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hij=(direct-exchg)*(direct-exchg)
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hij = hij*hij/delta_e
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hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
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enddo
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enddo
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!different spin contribution
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do j=n_core_cis+1,elec_beta_num
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e_j=diagonal_Fock_matrix_mo(j)
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delta_e_ikj=delta_e_ik+e_j
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do l=elec_beta_num+1,n_act_cis
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e_l=diagonal_Fock_matrix_mo(l)
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delta_e=delta_e_ikj-e_l
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delta_e=delta_e-mo_bielec_integral_jj(i,j) - &
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mo_bielec_integral_jj(k,l)
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delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
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mo_bielec_integral_jj_anti(j,l) + &
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mo_bielec_integral_jj(i,l) + &
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mo_bielec_integral_jj(j,k)
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direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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hij=direct*direct
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hij = hij*hij/delta_e
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EN2_corr_energy=EN2_corr_energy+hij
|
||||
p_imp_EN(k)=p_imp_EN(k)+hij
|
||||
h_imp_EN(i)=h_imp_EN(i)+hij
|
||||
hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
||||
|
||||
print*,'EN correlation energy=',EN2_corr_energy
|
||||
print*,'EN correlation energy=',EN2_corr_energy
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -139,269 +139,6 @@
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, EN2_corr_energy]
|
||||
&BEGIN_PROVIDER [double precision, p_imp_EN,(elec_alpha_num+1:n_act_cis)]
|
||||
&BEGIN_PROVIDER [double precision, h_imp_EN,(n_core_cis+1:elec_alpha_num)]
|
||||
&BEGIN_PROVIDER [double precision, hp_imp_EN,(n_core_cis+1:elec_alpha_num,elec_alpha_num+1:n_act_cis)]
|
||||
|
||||
BEGIN_DOC
|
||||
!Calculation of the EN2 correlation energy (EN2_corr_energy)
|
||||
!and calculation of the contribution of the disconnected Triples on the
|
||||
!Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i,j,k,l !variables for going over the occupied (i,j) and virutal (k,l)
|
||||
double precision :: direct,exchg,hij !calculating direct, exchange and total contribution
|
||||
double precision :: get_mo_bielec_integral
|
||||
double precision :: e_i,e_k,e_j,e_l !epsilons of i,j,k,l
|
||||
double precision :: delta_e_ik,delta_e_ikj
|
||||
double precision :: delta_e !delta epsilons
|
||||
double precision :: delta_e_tmp,H_jj_total
|
||||
integer, allocatable :: key_in(:,:)
|
||||
integer, allocatable :: key_out(:,:)
|
||||
integer :: ispin1,ispin2,i_ok
|
||||
allocate(key_in(N_int,2))
|
||||
allocate(key_out(N_int,2))
|
||||
|
||||
print*,'EN2_corr_energy'
|
||||
|
||||
EN2_corr_energy=0.d0
|
||||
|
||||
do i=n_core_cis+1,elec_alpha_num
|
||||
h_imp_EN(i)=0.d0
|
||||
do k =elec_beta_num + 1, n_act_cis
|
||||
p_imp_EN(k)=0.d0
|
||||
hp_imp_EN(i,k)=0.d0
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i=n_core_cis+1,elec_alpha_num
|
||||
! h_imp_EN(i)=0.d0
|
||||
|
||||
e_i=diagonal_Fock_matrix_mo(i)
|
||||
|
||||
do k=elec_alpha_num+1,n_act_cis
|
||||
! hp_imp_EN(i,k)=0.d0
|
||||
|
||||
e_k=diagonal_Fock_matrix_mo(k)
|
||||
delta_e_ik=e_i-e_k
|
||||
|
||||
!same spin contribution for EN2_corr_energy
|
||||
do j=i+1,elec_alpha_num
|
||||
e_j=diagonal_Fock_matrix_mo(j)
|
||||
delta_e_ikj=delta_e_ik+e_j
|
||||
|
||||
!same spin contribution for EN2_corr_energy and a part of the contribution to p_imp_EN,h_imp_EN
|
||||
do l=k+1,n_act_cis
|
||||
e_l=diagonal_Fock_matrix_mo(l)
|
||||
delta_e=delta_e_ikj-e_l
|
||||
delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
|
||||
mo_bielec_integral_jj_anti(k,l)
|
||||
delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
|
||||
mo_bielec_integral_jj_anti(i,l) + &
|
||||
mo_bielec_integral_jj_anti(j,k) + &
|
||||
mo_bielec_integral_jj_anti(j,l)
|
||||
! ispin1 = 1
|
||||
! ispin2 = 1
|
||||
! call diexcitation(i,j,k,l,ispin1,ispin2,ref_bitmask,key_out,i_ok,N_int)
|
||||
! delta_e_tmp = HF_energy - H_jj_total(key_out)
|
||||
! if(dabs(delta_e_tmp-delta_e).gt.1.d-10)then
|
||||
! print*,'same spin first'
|
||||
! print*,'delta_e_SSS = ',delta_e_tmp-delta_e
|
||||
! stop
|
||||
! endif
|
||||
!
|
||||
direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
|
||||
hij=(direct-exchg)*(direct-exchg)
|
||||
hij=0.5d0*(-delta_e-dsqrt(delta_e*delta_e+4.d0*hij))
|
||||
! ispin1 = 1
|
||||
! ispin2 = 1
|
||||
! call diexcitation(i,j,k,l,ispin1,ispin2,ref_bitmask,key_out,i_ok,N_int)
|
||||
! delta_e_tmp = HF_energy - H_jj_total(key_out)
|
||||
|
||||
EN2_corr_energy=EN2_corr_energy+2*hij
|
||||
p_imp_EN(k)=p_imp_EN(k)+hij
|
||||
h_imp_EN(i)=h_imp_EN(i)+hij
|
||||
|
||||
p_imp_EN(l)=p_imp_EN(l)+hij
|
||||
h_imp_EN(j)=h_imp_EN(j)+hij
|
||||
|
||||
enddo
|
||||
enddo
|
||||
! !remaining same spin contribution for p_imp_EN
|
||||
|
||||
! do l=elec_alpha_num+1,k-1
|
||||
! e_l=diagonal_Fock_matrix_mo(l)
|
||||
! delta_e=delta_e_ikj-e_l
|
||||
! delta_e=e_i + e_j - e_k -e_l
|
||||
! delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
|
||||
! mo_bielec_integral_jj_anti(k,l)
|
||||
! delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
|
||||
! mo_bielec_integral_jj_anti(i,l) + &
|
||||
! mo_bielec_integral_jj_anti(j,k) + &
|
||||
! mo_bielec_integral_jj_anti(j,l)
|
||||
! e_l=diagonal_Fock_matrix_mo(l)
|
||||
! delta_e=delta_e_ikj-e_l
|
||||
! delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
|
||||
! mo_bielec_integral_jj_anti(k,l)
|
||||
! delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
|
||||
! mo_bielec_integral_jj_anti(i,l) + &
|
||||
! mo_bielec_integral_jj_anti(j,k) + &
|
||||
! mo_bielec_integral_jj_anti(j,l)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
!! ispin1 = 1
|
||||
!! ispin2 = 1
|
||||
!! call diexcitation(i,j,k,l,ispin1,ispin2,ref_bitmask,key_out,i_ok,N_int)
|
||||
!! delta_e_tmp = HF_energy - H_jj_total(key_out)
|
||||
!! if(dabs(delta_e_tmp-delta_e).gt.1.d-10)then
|
||||
!! call print_key(key_out)
|
||||
!! call print_key(ref_bitmask)
|
||||
!! print*,i,k,j,l
|
||||
!! print*,'same spin middle'
|
||||
!! print*,'delta_e_SSS = ',delta_e_tmp-delta_e
|
||||
!! print*,'delta_e_SSS = ',delta_e_tmp,delta_e
|
||||
!! stop
|
||||
!! endif
|
||||
|
||||
! direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
! exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
|
||||
! hij=(direct-exchg)*(direct-exchg)
|
||||
! hij=0.5d0*(-delta_e-dsqrt(delta_e*delta_e+4.d0*hij))
|
||||
|
||||
! p_imp_EN(k)=p_imp_EN(k)+hij
|
||||
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
! !remaining same spin contribution for h_imp_EN
|
||||
! do j=n_core_cis+1,i-1
|
||||
! e_j=diagonal_Fock_matrix_mo(j)
|
||||
! delta_e_ikj=delta_e_ik+e_j
|
||||
|
||||
! do l=k+1,n_act_cis
|
||||
! e_l=diagonal_Fock_matrix_mo(l)
|
||||
! delta_e=delta_e_ikj-e_l
|
||||
! delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
|
||||
! mo_bielec_integral_jj_anti(k,l)
|
||||
! delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
|
||||
! mo_bielec_integral_jj_anti(i,l) + &
|
||||
! mo_bielec_integral_jj_anti(j,k) + &
|
||||
! mo_bielec_integral_jj_anti(j,l)
|
||||
!! ispin2 = 1
|
||||
!! call diexcitation(i,j,k,l,ispin1,ispin2,ref_bitmask,key_out,i_ok,N_int)
|
||||
!! delta_e_tmp = HF_energy - H_jj_total(key_out)
|
||||
!! if(dabs(delta_e_tmp-delta_e).gt.1.d-10)then
|
||||
!! print*,'same spin third '
|
||||
!! print*,'delta_e_SSS = ',delta_e_tmp-delta_e
|
||||
!! stop
|
||||
!! endif
|
||||
|
||||
! direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
! exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
|
||||
! hij=(direct-exchg)*(direct-exchg)
|
||||
! hij=0.5d0*(-delta_e-dsqrt(delta_e*delta_e+4.d0*hij))
|
||||
|
||||
! h_imp_EN(i)=h_imp_EN(i)+hij
|
||||
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
!same spin contribution for hp_imp_EN
|
||||
|
||||
do j=n_core_cis+1,elec_alpha_num
|
||||
if(j==i)cycle
|
||||
e_j=diagonal_Fock_matrix_mo(j)
|
||||
delta_e_ikj=delta_e_ik+e_j
|
||||
|
||||
do l=elec_alpha_num+1,n_act_cis
|
||||
if(l==k)cycle
|
||||
e_l=diagonal_Fock_matrix_mo(l)
|
||||
delta_e=delta_e_ikj-e_l
|
||||
delta_e=delta_e-mo_bielec_integral_jj_anti(i,j) - &
|
||||
mo_bielec_integral_jj_anti(k,l)
|
||||
delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
|
||||
mo_bielec_integral_jj_anti(i,l) + &
|
||||
mo_bielec_integral_jj_anti(j,k) + &
|
||||
mo_bielec_integral_jj_anti(j,l)
|
||||
!!! ispin1 = 1
|
||||
!!! ispin2 = 1
|
||||
!!! call diexcitation(i,j,k,l,ispin1,ispin2,ref_bitmask,key_out,i_ok,N_int)
|
||||
!!! delta_e_tmp = HF_energy - H_jj_total(key_out)
|
||||
!!! if(dabs(delta_e_tmp-delta_e).gt.1.d-10)then
|
||||
!!! print*,'same spin fourth'
|
||||
!!! print*,'delta_e_SSS = ',delta_e_tmp-delta_e
|
||||
!!! call print_key(key_out)
|
||||
!!! call print_key(ref_bitmask)
|
||||
!!! print*,i,k,j,l
|
||||
!!! stop
|
||||
!!! endif
|
||||
|
||||
direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
exchg=get_mo_bielec_integral(i,j,l,k,mo_integrals_map)
|
||||
|
||||
hij=(direct-exchg)*(direct-exchg)
|
||||
hij = 0.5d0 * (-delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij))
|
||||
|
||||
hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!different spin contribution
|
||||
do j=n_core_cis+1,elec_beta_num
|
||||
e_j=diagonal_Fock_matrix_mo(j)
|
||||
delta_e_ikj=delta_e_ik+e_j
|
||||
|
||||
do l=elec_beta_num+1,n_act_cis
|
||||
e_l=diagonal_Fock_matrix_mo(l)
|
||||
delta_e=delta_e_ikj-e_l
|
||||
delta_e=delta_e-mo_bielec_integral_jj(i,j) - &
|
||||
mo_bielec_integral_jj(k,l)
|
||||
delta_e=delta_e+mo_bielec_integral_jj_anti(i,k) + &
|
||||
mo_bielec_integral_jj_anti(j,l) + &
|
||||
mo_bielec_integral_jj(i,l) + &
|
||||
mo_bielec_integral_jj(j,k)
|
||||
!! ispin1 = 2
|
||||
!! ispin2 = 1
|
||||
!! call diexcitation(i,j,k,l,ispin1,ispin2,ref_bitmask,key_out,i_ok,N_int)
|
||||
!! delta_e_tmp = HF_energy - H_jj_total(key_out)
|
||||
!! if(dabs(delta_e_tmp-delta_e).gt.1.d-10)then
|
||||
!! print*,'different spin '
|
||||
!! print*,'delta_e_SSS = ',delta_e_tmp-delta_e
|
||||
!! stop
|
||||
!! endif
|
||||
|
||||
|
||||
direct=get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
|
||||
hij=direct*direct
|
||||
hij=0.5d0*(-delta_e-dsqrt(delta_e*delta_e+4.d0*hij))
|
||||
|
||||
EN2_corr_energy=EN2_corr_energy+hij
|
||||
p_imp_EN(k)=p_imp_EN(k)+hij
|
||||
h_imp_EN(i)=h_imp_EN(i)+hij
|
||||
hp_imp_EN(i,k)=hp_imp_EN(i,k)+hij
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*,'EN correlation energy=',EN2_corr_energy
|
||||
print*,'EN correlation energy=',EN2_corr_energy
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [integer, size_psi_CIS]
|
||||
@ -630,6 +367,7 @@ enddo
|
||||
integer :: key !key for CIS-matrix
|
||||
|
||||
print*,'dress_T_discon'
|
||||
print*,'mp2_dressing = ',mp2_dressing
|
||||
|
||||
if(mp2_dressing)then
|
||||
dress_T_discon_array_CIS(1)=MP2_corr_energy
|
||||
@ -647,24 +385,25 @@ enddo
|
||||
enddo
|
||||
|
||||
else !EN Dressing
|
||||
print*,'coucou !'
|
||||
dress_T_discon_array_CIS(1)=EN2_corr_energy
|
||||
print*,'coucou !'
|
||||
|
||||
do i=n_core_cis+1,elec_alpha_num
|
||||
do k=elec_alpha_num+1,n_act_cis
|
||||
key=psi_CIS_adress(i,k)
|
||||
! do i=n_core_cis+1,elec_alpha_num
|
||||
! print*,'i',i,n_core_cis
|
||||
! do k=elec_alpha_num+1,n_act_cis
|
||||
! print*,'k',k,n_act_cis
|
||||
! key=psi_CIS_adress(i,k)
|
||||
!
|
||||
! dress_T_discon(i,k)=EN2_corr_energy-p_imp_EN(k)-h_imp_EN(i)+hp_imp_EN(i,k)
|
||||
|
||||
dress_T_discon(i,k)=EN2_corr_energy-p_imp_EN(k)-h_imp_EN(i)+hp_imp_EN(i,k)
|
||||
! dress_T_discon_array_CIS(key) = dress_T_discon(i,k)
|
||||
! dress_T_discon_array_CIS(key+1) = dress_T_discon(i,k)
|
||||
|
||||
!print*,'i,k,key',i,k,key
|
||||
!print*,'EN2_corr_energy-p_imp_EN(k)-h_imp_EN(i)+hp_imp_EN(i,k)',EN2_corr_energy,p_imp_EN(k),h_imp_EN(i),hp_imp_EN(i,k)
|
||||
!print*,'dress_T_discon',dress_T_discon(i,k)
|
||||
|
||||
dress_T_discon_array_CIS(key) = dress_T_discon(i,k)
|
||||
dress_T_discon_array_CIS(key+1) = dress_T_discon(i,k)
|
||||
|
||||
enddo
|
||||
enddo
|
||||
! enddo
|
||||
! enddo
|
||||
end if
|
||||
print*,'end'
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -4,3 +4,4 @@ cis_dressed
|
||||
n_act_cis integer
|
||||
mp2_dressing logical
|
||||
standard_doubles logical
|
||||
en_2_2 logical
|
||||
|
||||
@ -83,3 +83,21 @@ BEGIN_PROVIDER [ logical , standard_doubles]
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ logical , en_2_2]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of states asked for the CIS vector
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_cis_dressed_en_2_2(has)
|
||||
if (has) then
|
||||
call ezfio_get_cis_dressed_en_2_2(en_2_2)
|
||||
else
|
||||
en_2_2 = .False.
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -385,7 +385,10 @@ subroutine $subroutine($params_main)
|
||||
|
||||
nmax = ( N_det_generators/nproc ) *nproc
|
||||
call wall_time(wall_1)
|
||||
|
||||
|
||||
!$ call omp_init_lock(lck)
|
||||
IRP_IF I_LIKE_BUGS
|
||||
!$OMP PARALLEL DEFAULT(SHARED) &
|
||||
!$OMP PRIVATE(i_generator,wall_2,ispin,k,mask)
|
||||
allocate( mask(N_int,2,6) )
|
||||
@ -447,6 +450,13 @@ subroutine $subroutine($params_main)
|
||||
|
||||
allocate( mask(N_int,2,6) )
|
||||
do i_generator=nmax+1,N_det_generators
|
||||
|
||||
IRP_ELSE
|
||||
allocate( mask(N_int,2,6) )
|
||||
do i_generator=1,N_det_generators
|
||||
|
||||
IRP_ENDIF
|
||||
|
||||
if (abort_here) then
|
||||
exit
|
||||
endif
|
||||
|
||||
@ -3,11 +3,11 @@ BEGIN_SHELL [ /usr/bin/env python ]
|
||||
from generate_h_apply import *
|
||||
|
||||
s = H_apply("FCI")
|
||||
s.set_selection_pt2("epstein_nesbet_2x2")
|
||||
s.set_selection_pt2("epstein_nesbet")
|
||||
print s
|
||||
|
||||
s = H_apply("FCI_PT2")
|
||||
s.set_perturbation("epstein_nesbet_2x2")
|
||||
s.set_perturbation("epstein_nesbet")
|
||||
print s
|
||||
|
||||
END_SHELL
|
||||
|
||||
@ -1,3 +1,4 @@
|
||||
full_ci
|
||||
n_det_max_fci integer
|
||||
pt2_max double precision
|
||||
do_pt2_end logical
|
||||
|
||||
@ -12,7 +12,7 @@ program cisd
|
||||
pt2 = 1.d0
|
||||
diag_algorithm = "Lapack"
|
||||
! do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
|
||||
do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > 1.d-4)
|
||||
do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
||||
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
@ -29,7 +29,7 @@ program cisd
|
||||
N_det = min(n_det_max_fci,N_det)
|
||||
if(do_pt2_end)then
|
||||
threshold_selectors = 1.d0
|
||||
threshold_generators = 0.999d0
|
||||
threshold_generators = 0.99d0
|
||||
touch N_det psi_det psi_coef
|
||||
call diagonalize_CI
|
||||
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
||||
|
||||
@ -54,3 +54,28 @@
|
||||
deallocate(work, iwork, F, S)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! diagonal element of the fock matrix calculated as the sum over all the interactions
|
||||
! with all the electrons in the RHF determinant
|
||||
! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
double precision :: accu
|
||||
do i = 1,elec_alpha_num
|
||||
accu = 0.d0
|
||||
do j = 1, elec_alpha_num
|
||||
accu += 2.d0 * mo_bielec_integral_jj(i,j) - mo_bielec_integral_jj_exchange(i,j)
|
||||
enddo
|
||||
diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
|
||||
enddo
|
||||
do i = elec_alpha_num+1,mo_tot_num
|
||||
accu = 0.d0
|
||||
do j = 1, elec_alpha_num
|
||||
accu += 2.d0 * mo_bielec_integral_jj(i,j) - mo_bielec_integral_jj_exchange(i,j)
|
||||
enddo
|
||||
diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -296,6 +296,27 @@ subroutine normalize(u,sze)
|
||||
endif
|
||||
end
|
||||
|
||||
double precision function approx_dble(a,n)
|
||||
implicit none
|
||||
integer, intent(in) :: n
|
||||
double precision, intent(in) :: a
|
||||
double precision :: f
|
||||
integer :: i
|
||||
|
||||
if (a == 0.d0) then
|
||||
approx_dble = 0.d0
|
||||
return
|
||||
endif
|
||||
f = 1.d0
|
||||
do i=1,-int(dlog10(dabs(a)))+n
|
||||
f = f*.1d0
|
||||
enddo
|
||||
do i=1,int(dlog10(dabs(a)))-n
|
||||
f = f*10.d0
|
||||
enddo
|
||||
approx_dble = dnint(a/f)*f
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user