mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-31 16:43:42 +02:00
49 lines
1.3 KiB
Fortran
49 lines
1.3 KiB
Fortran
subroutine save_mos
|
|
implicit none
|
|
double precision, allocatable :: buffer(:,:)
|
|
integer :: i,j
|
|
|
|
call system('save_current_mos.sh '//trim(ezfio_filename))
|
|
|
|
call ezfio_set_mo_basis_mo_label(mo_label)
|
|
allocate ( buffer(ao_num,mo_tot_num) )
|
|
buffer = 0.d0
|
|
do j = 1, mo_tot_num
|
|
do i = 1, ao_num
|
|
buffer(i,j) = mo_coef(i,j)
|
|
enddo
|
|
enddo
|
|
call ezfio_set_mo_basis_mo_coef(buffer)
|
|
deallocate (buffer)
|
|
|
|
end
|
|
|
|
subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
|
|
implicit none
|
|
integer,intent(in) :: n,m
|
|
character*(64), intent(in) :: label
|
|
double precision, intent(in) :: matrix(n,m)
|
|
|
|
double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:)
|
|
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
|
|
|
|
if (m /= mo_tot_num) then
|
|
print *, irp_here, ': Error : m/= mo_tot_num'
|
|
endif
|
|
allocate(R(n,m))
|
|
allocate(mo_coef_new(ao_num_align,m),eigvalues(m))
|
|
mo_coef_new = mo_coef
|
|
|
|
call jacobi_lapack(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
|
|
integer :: i
|
|
do i = 1, m
|
|
print*,'eigvalues(i) = ',eigvalues(i)
|
|
enddo
|
|
|
|
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1))
|
|
deallocate(mo_coef_new,R,eigvalues)
|
|
|
|
mo_label = label
|
|
SOFT_TOUCH mo_coef
|
|
end
|