mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
65 lines
1.7 KiB
Fortran
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
|