mirror of https://github.com/QMCPACK/qmcpack.git
17 lines
429 B
Bash
17 lines
429 B
Bash
#!/bin/bash
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# TEST FOR QP2
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source /soft/applications/quantum_package/quantum_package.rc
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#Create the input file for Quantum Package 2 (QP2) using a modified Basis Set for CC-pv5z not including the H orbitals for Li atom
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qp_create_ezfio -b 'cc-pv5z' LiH.xyz
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###Run Hartree Fock
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mpirun -n 1 qp_run scf LiH.ezfio &> LiH.qp.out
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qp_run save_for_qmcpack LiH.ezfio &> LiH.dump
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convert4qmc -orbitals QP2QMCACK.h5 -nojastrow
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