mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-11-09 07:33:41 +01:00
26 lines
579 B
Fortran
26 lines
579 B
Fortran
program qmcpack
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Generates a file for QMCPACK
|
|
END_DOC
|
|
|
|
integer :: i,j
|
|
read_wf = .True.
|
|
TOUCH read_wf
|
|
do j=1,ao_prim_num_max
|
|
do i=1,ao_num
|
|
ao_coef(i,j) = ao_coef(i,j) * ao_coef_normalization_factor(i)
|
|
enddo
|
|
enddo
|
|
call ezfio_set_ao_basis_ao_coef(ao_coef)
|
|
do j=1,mo_num
|
|
do i=1,ao_num
|
|
mo_coef(i,j) *= 1.d0/ao_coef_normalization_factor(i)
|
|
enddo
|
|
enddo
|
|
call save_mos
|
|
call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5')
|
|
call system('$QP_ROOT/src/champ/qp_convert.py '//trim(ezfio_filename))
|
|
|
|
end
|