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https://github.com/LCPQ/quantum_package
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27 lines
623 B
Fortran
27 lines
623 B
Fortran
program qmcpack
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implicit none
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BEGIN_DOC
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! Generates a file for QMCPACK
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END_DOC
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integer :: i,j
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read_wf = .True.
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TOUCH read_wf
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call save_wavefunction
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do j=1,ao_prim_num_max
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do i=1,ao_num
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ao_coef(i,j) = ao_coef(i,j) * ao_coef_normalization_factor(i)
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enddo
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enddo
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call ezfio_set_ao_basis_ao_coef(ao_coef)
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do j=1,mo_tot_num
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do i=1,ao_num
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mo_coef(i,j) *= 1.d0/ao_coef_normalization_factor(i)
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enddo
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enddo
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call save_mos
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call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5')
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call system('$QP_ROOT/src/QMC/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename))
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end
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