mirror of
https://github.com/mveril/qp-demo
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50 lines
1.0 KiB
Plaintext
Executable File
50 lines
1.0 KiB
Plaintext
Executable File
#!/usr/bin/env qpsh
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# In this third tutorial, we will compute the ground state and the lowest
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# singly excited of N2.
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# 1. Create the EZFIO database, with the def2-svp basis set:
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qp create_ezfio -b def2-svp n2.zmt
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# 2. Run the Hartree-Fock calculation:
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qp run scf | tee scf.out
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# 3. Set the core MOs as frozen:
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qp set_frozen_core
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# 4. Request for two states
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qp set determinants n_states 2
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# 5. Run a CIS
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qp run cis
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# 6. Truncate the wave function to the 2 most important determinants : the
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# Hartree-Fock and one a singly excited determinant (spin symmetry will
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# be automatically restored in the next calculation)
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qp edit -n 2
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# 7. Set the CIS wave function as the starting trial wave function
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qp set determinants read_wf True
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# 8. To avoid collapsing to the ground state and a doubly excited state,
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# force to use a state-following algorithm
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qp set davidson state_following True
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# 9. Terminate when we have 50000 determinants
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qp set determinants n_det_max 50*10**3
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# 10. Run the selected FCI calculation
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qp run fci | tee fci.out
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