quantum_package/plugins/qmcpack/save_for_qmcpack.irp.f

program qmcpack
  implicit none
  BEGIN_DOC
! Generates a file for QMCPACK 
  END_DOC

  integer :: i,j
  read_wf = .True.
  TOUCH read_wf
  call save_wavefunction
  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)
  call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5')
  call system('$QP_ROOT/src/qmcpack/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename))

end
Added qmcpack module 2016-01-19 17:06:57 +01:00			`program qmcpack`
			`implicit none`
			`BEGIN_DOC`
			`! Generates a file for QMCPACK`
			`END_DOC`

			`integer :: i,j`
			`read_wf = .True.`
			`TOUCH read_wf`
			`call save_wavefunction`
			`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)`
			`call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5')`
qp_convert_qmcpack_from_ezfio -> qp_convert_qmcpack_to_ezfio 2016-02-08 09:03:00 +01:00			`call system('$QP_ROOT/src/qmcpack/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename))`
Added qmcpack module 2016-01-19 17:06:57 +01:00
			`end`