76 lines
1.4 KiB
Fortran
76 lines
1.4 KiB
Fortran
|
|
! ---
|
|
|
|
program combine_lr_tcscf
|
|
|
|
BEGIN_DOC
|
|
! TODO : Put the documentation of the program here
|
|
END_DOC
|
|
|
|
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
|
|
|
|
bi_ortho = .True.
|
|
touch bi_ortho
|
|
|
|
call comb_orbitals()
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine comb_orbitals()
|
|
|
|
implicit none
|
|
integer :: i, m, n, nn, mm
|
|
double precision :: accu_d, accu_nd
|
|
double precision, allocatable :: R(:,:), L(:,:), Rnew(:,:), tmp(:,:), S(:,:)
|
|
|
|
n = ao_num
|
|
m = mo_num
|
|
nn = elec_alpha_num
|
|
mm = m - nn
|
|
|
|
allocate(L(n,m), R(n,m), Rnew(n,m), S(m,m))
|
|
L = mo_l_coef
|
|
R = mo_r_coef
|
|
|
|
call check_weighted_biorthog(n, m, ao_overlap, L, R, accu_d, accu_nd, S, .true.)
|
|
|
|
allocate(tmp(n,nn))
|
|
do i = 1, nn
|
|
tmp(1:n,i) = R(1:n,i)
|
|
enddo
|
|
call impose_weighted_orthog_svd(n, nn, ao_overlap, tmp)
|
|
do i = 1, nn
|
|
Rnew(1:n,i) = tmp(1:n,i)
|
|
enddo
|
|
deallocate(tmp)
|
|
|
|
allocate(tmp(n,mm))
|
|
do i = 1, mm
|
|
tmp(1:n,i) = L(1:n,i+nn)
|
|
enddo
|
|
call impose_weighted_orthog_svd(n, mm, ao_overlap, tmp)
|
|
do i = 1, mm
|
|
Rnew(1:n,i+nn) = tmp(1:n,i)
|
|
enddo
|
|
deallocate(tmp)
|
|
|
|
call check_weighted_biorthog(n, m, ao_overlap, Rnew, Rnew, accu_d, accu_nd, S, .true.)
|
|
|
|
mo_r_coef = Rnew
|
|
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
|
|
|
|
deallocate(L, R, Rnew, S)
|
|
|
|
end subroutine comb_orbitals
|
|
|
|
! ---
|
|
|