171 lines
4.7 KiB
Fortran
171 lines
4.7 KiB
Fortran
|
|
! ---
|
|
|
|
program test_tc
|
|
|
|
implicit none
|
|
|
|
my_grid_becke = .True.
|
|
PROVIDE tc_grid1_a tc_grid1_r
|
|
my_n_pt_r_grid = tc_grid1_r
|
|
my_n_pt_a_grid = tc_grid1_a
|
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
|
|
read_wf = .True.
|
|
touch read_wf
|
|
|
|
call routine_test_s2
|
|
call routine_test_s2_davidson
|
|
|
|
end
|
|
|
|
subroutine routine_test_s2
|
|
implicit none
|
|
logical :: do_right
|
|
integer :: sze ,i, N_st, j
|
|
double precision :: sij, accu_e, accu_s, accu_e_0, accu_s_0
|
|
double precision, allocatable :: v_0_ref(:,:),u_0(:,:),s_0_ref(:,:)
|
|
double precision, allocatable :: v_0_new(:,:),s_0_new(:,:)
|
|
sze = N_det
|
|
N_st = 1
|
|
allocate(v_0_ref(N_det,1),u_0(N_det,1),s_0_ref(N_det,1),s_0_new(N_det,1),v_0_new(N_det,1))
|
|
print*,'Checking first the Left '
|
|
do_right = .False.
|
|
do i = 1, sze
|
|
u_0(i,1) = psi_l_coef_bi_ortho(i,1)
|
|
enddo
|
|
call H_tc_u_0_nstates_openmp(v_0_ref,u_0,N_st,sze, do_right)
|
|
s_0_ref = 0.d0
|
|
do i = 1, sze
|
|
do j = 1, sze
|
|
call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij)
|
|
s_0_ref(i,1) += u_0(j,1) * sij
|
|
enddo
|
|
enddo
|
|
call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,u_0,N_st,sze, do_right)
|
|
accu_e = 0.d0
|
|
accu_s = 0.d0
|
|
accu_e_0 = 0.d0
|
|
accu_s_0 = 0.d0
|
|
do i = 1, sze
|
|
accu_e_0 += v_0_ref(i,1) * psi_r_coef_bi_ortho(i,1)
|
|
accu_s_0 += s_0_ref(i,1) * psi_r_coef_bi_ortho(i,1)
|
|
accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1))
|
|
accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1))
|
|
enddo
|
|
print*,'accu_e = ',accu_e
|
|
print*,'accu_s = ',accu_s
|
|
print*,'accu_e_0 = ',accu_e_0
|
|
print*,'accu_s_0 = ',accu_s_0
|
|
|
|
print*,'Checking then the right '
|
|
do_right = .True.
|
|
do i = 1, sze
|
|
u_0(i,1) = psi_r_coef_bi_ortho(i,1)
|
|
enddo
|
|
call H_tc_u_0_nstates_openmp(v_0_ref,u_0,N_st,sze, do_right)
|
|
s_0_ref = 0.d0
|
|
do i = 1, sze
|
|
do j = 1, sze
|
|
call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij)
|
|
s_0_ref(i,1) += u_0(j,1) * sij
|
|
enddo
|
|
enddo
|
|
call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,u_0,N_st,sze, do_right)
|
|
accu_e = 0.d0
|
|
accu_s = 0.d0
|
|
accu_e_0 = 0.d0
|
|
accu_s_0 = 0.d0
|
|
do i = 1, sze
|
|
accu_e_0 += v_0_ref(i,1) * psi_l_coef_bi_ortho(i,1)
|
|
accu_s_0 += s_0_ref(i,1) * psi_l_coef_bi_ortho(i,1)
|
|
accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1))
|
|
accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1))
|
|
enddo
|
|
print*,'accu_e = ',accu_e
|
|
print*,'accu_s = ',accu_s
|
|
print*,'accu_e_0 = ',accu_e_0
|
|
print*,'accu_s_0 = ',accu_s_0
|
|
|
|
|
|
end
|
|
|
|
subroutine routine_test_s2_davidson
|
|
implicit none
|
|
double precision, allocatable :: H_jj(:),vec_tmp(:,:), energies(:) , s2(:)
|
|
integer :: i,istate
|
|
logical :: converged
|
|
external H_tc_s2_dagger_u_0_opt
|
|
external H_tc_s2_u_0_opt
|
|
allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),energies(n_states_diag), s2(n_states_diag))
|
|
do i = 1, N_det
|
|
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
|
|
enddo
|
|
! Preparing the left-eigenvector
|
|
print*,'Computing the left-eigenvector '
|
|
vec_tmp = 0.d0
|
|
do istate = 1, N_states
|
|
vec_tmp(1:N_det,istate) = psi_l_coef_bi_ortho(1:N_det,istate)
|
|
enddo
|
|
do istate = N_states+1, n_states_diag
|
|
vec_tmp(istate,istate) = 1.d0
|
|
enddo
|
|
do istate = 1, N_states
|
|
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
|
|
enddo
|
|
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
|
|
sze = N_det
|
|
N_st = 1
|
|
do_right = .False.
|
|
allocate(s_0_new(N_det,1),v_0_new(N_det,1))
|
|
call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,vec_tmp,N_st,sze, do_right)
|
|
double precision :: accu_e_0, accu_s_0
|
|
accu_e_0 = 0.d0
|
|
accu_s_0 = 0.d0
|
|
do i = 1, sze
|
|
accu_e_0 += v_0_new(i,1) * vec_tmp(i,1)
|
|
accu_s_0 += s_0_new(i,1) * vec_tmp(i,1)
|
|
enddo
|
|
print*,'energies = ',energies
|
|
print*,'s2 = ',s2
|
|
print*,'accu_e_0',accu_e_0
|
|
print*,'accu_s_0',accu_s_0
|
|
|
|
! Preparing the right-eigenvector
|
|
print*,'Computing the right-eigenvector '
|
|
vec_tmp = 0.d0
|
|
do istate = 1, N_states
|
|
vec_tmp(1:N_det,istate) = psi_r_coef_bi_ortho(1:N_det,istate)
|
|
enddo
|
|
do istate = N_states+1, n_states_diag
|
|
vec_tmp(istate,istate) = 1.d0
|
|
enddo
|
|
do istate = 1, N_states
|
|
leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
|
|
enddo
|
|
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.
|
|
v_0_new = 0.d0
|
|
s_0_new = 0.d0
|
|
call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,vec_tmp,N_st,sze, do_right)
|
|
accu_e_0 = 0.d0
|
|
accu_s_0 = 0.d0
|
|
do i = 1, sze
|
|
accu_e_0 += v_0_new(i,1) * vec_tmp(i,1)
|
|
accu_s_0 += s_0_new(i,1) * vec_tmp(i,1)
|
|
enddo
|
|
print*,'energies = ',energies
|
|
print*,'s2 = ',s2
|
|
print*,'accu_e_0',accu_e_0
|
|
print*,'accu_s_0',accu_s_0
|
|
|
|
end
|