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13 lines
456 B
Bash
Executable File
13 lines
456 B
Bash
Executable File
#!/bin/bash
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## Takes as an argument an xyz file and a basis, and fit the AO basis onto an "s" basis only
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## use:
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# qp_fit_1s_basis my_xyz_file.xyz basis
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source ~/qp2/quantum_package.rc
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input=${1%.xyz}
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basis=$2
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ezfio_fit=${input}_${basis}_1s
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qp create_ezfio -b $basis $input.xyz -o $ezfio_fit
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# Fitting the original basis on 1s only basis functions
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qp run fit_1s_basis |tee ${ezfio_fit}.fit_1s.out
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qp_copy_extra_basis_to_usual_basis $ezfio_fit $ezfio_fit
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