mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 15:15:38 +01:00
fixed bug in S2 for TC davidson
This commit is contained in:
parent
367abb3d70
commit
5cfff229a1
@ -465,8 +465,8 @@ 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
|
||||
y = h
|
||||
! y = h_p
|
||||
lwork = -1
|
||||
allocate(work(1))
|
||||
call dsygv(1,'V','U',shift2,y,size(y,1), &
|
||||
|
@ -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
|
||||
|
||||
! ---
|
||||
|
@ -208,7 +208,11 @@ 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)
|
||||
@ -218,12 +222,21 @@ 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
|
||||
@ -234,7 +247,10 @@ 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
|
||||
|
@ -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.
|
||||
|
Loading…
Reference in New Issue
Block a user