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qp2/plugins/local/tc_bi_ortho/test_natorb.irp.f

65 lines
1.7 KiB
Fortran

! ---
program test_natorb
BEGIN_DOC
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together with the energy. Saves the left-right wave functions at the end.
END_DOC
implicit none
print *, 'Hello world'
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()
! call test()
end
! ---
subroutine routine()
implicit none
double precision, allocatable :: fock_diag(:),eigval(:),leigvec(:,:),reigvec(:,:),mat_ref(:,:)
allocate(eigval(mo_num),leigvec(mo_num,mo_num),reigvec(mo_num,mo_num),fock_diag(mo_num),mat_ref(mo_num, mo_num))
double precision, allocatable :: eigval_ref(:),leigvec_ref(:,:),reigvec_ref(:,:)
allocate(eigval_ref(mo_num),leigvec_ref(mo_num,mo_num),reigvec_ref(mo_num,mo_num))
double precision :: thr_deg
integer :: i,n_real,j
print*,'fock_matrix'
do i = 1, mo_num
fock_diag(i) = Fock_matrix_mo(i,i)
print*,i,fock_diag(i)
enddo
thr_deg = 1.d-6
mat_ref = -one_e_dm_mo
print*,'diagonalization by block'
call diag_mat_per_fock_degen(fock_diag,mat_ref,mo_num,thr_deg,leigvec,reigvec,eigval)
call non_hrmt_bieig( mo_num, mat_ref&
, leigvec_ref, reigvec_ref&
, n_real, eigval_ref)
print*,'TEST ***********************************'
double precision :: accu_l, accu_r
do i = 1, mo_num
accu_l = 0.d0
accu_r = 0.d0
do j = 1, mo_num
accu_r += reigvec_ref(j,i) * reigvec(j,i)
accu_l += leigvec_ref(j,i) * leigvec(j,i)
enddo
print*,i
write(*,'(I3,X,100(F16.10,X))')i,eigval(i),eigval_ref(i),accu_l,accu_r
enddo
end