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Merge pull request #8 from QuantumPackage/dev-stable-tc-scf

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Dev stable tc scf
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AbdAmmar 2023-04-12 21:36:10 +02:00 committed by GitHub
commit ecfcc42320
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4 changed files with 36 additions and 8 deletions
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1
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -461,6 +461,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
integer :: lwork, info
double precision, allocatable :: work(:)
! y = h
y = h_p
lwork = -1

16
src/tc_bi_ortho/dav_h_tc_s2.irp.f
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@ -1,7 +1,7 @@
! ---
subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, s2_out,energies, sze, N_st, N_st_diag_in, converged, hcalc)
subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, s2_out,energies, sze, N_st, N_st_diag_in, n_it_max_dav, converged, hcalc)
use mmap_module
@ -21,11 +21,17 @@ subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, s2_out,energies, sze, N_st, N
! Initial guess vectors are not necessarily orthonormal
!
! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output)
!
! !!! WARNING !!! IT SEEMS THAT IF THE NUMBER OF MACRO ITERATIONS EXCEEDS n_it_max_dav,
!
! THE RECONTRACTION IS WRONG. YOU SHOULD CONSIDER CALLING MULTIPLE TIME THE ROUTINE
!
! SEE FOR INSTANCE IN tc_bi_ortho/tc_h_eigvectors.irp.f
END_DOC
implicit none
integer, intent(in) :: sze, N_st, N_st_diag_in
integer, intent(in) :: sze, N_st, N_st_diag_in, n_it_max_dav
double precision, intent(in) :: H_jj(sze)
logical, intent(inout) :: converged
double precision, intent(inout) :: u_in(sze,N_st_diag_in)
@ -246,7 +252,9 @@ subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, s2_out,energies, sze, N_st, N
itertot = 0
do while (.not.converged)
! do while (.not.converged.or.itertot.le.n_it_max_dav)
integer :: iiii
do iiii = 1, n_it_max_dav
itertot = itertot + 1
if(itertot == 8) then
@ -522,7 +530,7 @@ subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, s2_out,energies, sze, N_st, N
enddo
endif
enddo
if(converged)exit
enddo ! loop over while
! ---

20
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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@ -223,7 +223,11 @@ end
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
enddo
!!!! Preparing the left-eigenvector
print*,'---------------------------------'
print*,'---------------------------------'
print*,'Computing the left-eigenvector '
print*,'---------------------------------'
print*,'---------------------------------'
vec_tmp = 0.d0
do istate = 1, N_states
vec_tmp(1:N_det,istate) = psi_l_coef_bi_ortho(1:N_det,istate)
@ -233,12 +237,21 @@ end
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)
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_s2_dagger_u_0_opt)
integer :: n_it_max
n_it_max = 1
converged = .False.
do while (.not.converged)
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
enddo
do istate = 1, N_states
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
enddo
print*,'---------------------------------'
print*,'---------------------------------'
print*,'Computing the right-eigenvector '
print*,'---------------------------------'
print*,'---------------------------------'
!!!! Preparing the right-eigenvector
vec_tmp = 0.d0
do istate = 1, N_states
@ -249,7 +262,10 @@ end
enddo
! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav)
! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_u_0_opt)
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_s2_dagger_u_0_opt)
converged = .False.
do while (.not.converged)
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2_eigvec_tc_bi_orth, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
enddo
do istate = 1, N_states
reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
enddo

7
src/tc_bi_ortho/test_s2_tc.irp.f
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@ -105,7 +105,9 @@ subroutine routine_test_s2_davidson
do istate = 1, N_states
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
enddo
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2, energies, N_det, n_states, n_states_diag, converged, H_tc_s2_dagger_u_0_opt)
integer :: n_it_max
n_it_max = 1
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2, energies, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
double precision, allocatable :: v_0_new(:,:),s_0_new(:,:)
integer :: sze,N_st
logical :: do_right
@ -138,7 +140,8 @@ subroutine routine_test_s2_davidson
do istate = 1, N_states
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
enddo
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2, energies, N_det, n_states, n_states_diag, converged, H_tc_s2_u_0_opt)
n_it_max = 1
call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2, energies, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_opt)
sze = N_det
N_st = 1
do_right = .True.