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Merge pull request #15 from QuantumPackage/dev-stable-tc-scf

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Fix extrapolated energy
This commit is contained in:
AbdAmmar 2023-05-11 10:54:08 +02:00 committed by GitHub
commit 818f985a1a
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3 changed files with 6 additions and 23 deletions
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2
src/dft_utils_in_r/dm_in_r_routines.irp.f
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@ -140,6 +140,8 @@ end
enddo enddo
enddo enddo
! TODO : build the vector of chi_i(r) chi_j(r) and conscequently grad_i(r) grad_j(r)
! : the same for gamma_ij and big dot product
do istate = 1, N_states do istate = 1, N_states
! alpha density ! alpha density
! aos_array_bis = \rho_ao * aos_array ! aos_array_bis = \rho_ao * aos_array

5
src/fci_tc_bi/diagonalize_ci.irp.f
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@ -39,6 +39,9 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tmp/norm,E_tc + rpt2_tmp/norm,abs_pt2 write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tmp/norm,E_tc + rpt2_tmp/norm,abs_pt2
print*,'*****' print*,'*****'
endif endif
psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states)
psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
E_tc = eigval_right_tc_bi_orth(1) E_tc = eigval_right_tc_bi_orth(1)
norm = norm_ground_left_right_bi_orth norm = norm_ground_left_right_bi_orth
ndet = N_det ndet = N_det
@ -50,7 +53,7 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
enddo enddo
enddo enddo
SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth
SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef psi_energy psi_s2
call save_tc_bi_ortho_wavefunction call save_tc_bi_ortho_wavefunction
end end

22
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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@ -233,8 +233,6 @@ end
do istate = N_states+1, n_states_diag do istate = N_states+1, n_states_diag
vec_tmp(istate,istate) = 1.d0 vec_tmp(istate,istate) = 1.d0
enddo enddo
!call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav)
!call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_dagger_u_0_opt)
integer :: n_it_max,i_it integer :: n_it_max,i_it
n_it_max = 1 n_it_max = 1
converged = .False. converged = .False.
@ -300,26 +298,6 @@ end
print*,' <S2> = ', s2_eigvec_tc_bi_orth(i) print*,' <S2> = ', s2_eigvec_tc_bi_orth(i)
enddo enddo
double precision, allocatable :: buffer(:,:)
allocate(buffer(N_det,N_states))
do k = 1, N_states
do i = 1, N_det
psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)
buffer(i,k) = leigvec_tc_bi_orth(i,k)
enddo
enddo
TOUCH psi_l_coef_bi_ortho
call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(buffer)
do k = 1, N_states
do i = 1, N_det
psi_r_coef_bi_ortho(i,k) = reigvec_tc_bi_orth(i,k)
buffer(i,k) = reigvec_tc_bi_orth(i,k)
enddo
enddo
TOUCH psi_r_coef_bi_ortho
call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer)
deallocate(buffer)
END_PROVIDER END_PROVIDER