mirror of https://gitlab.com/QEF/q-e.git
14 lines
1.2 KiB
Plaintext
14 lines
1.2 KiB
Plaintext
1) Added a calculation="cc". This computes the (estimated) q+G=0 contribution to the bare and screened KC corrections.
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A report on this quantities is printed on output and can be used to correct a posteriori a calculation performed
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without any corrective scheme (l_vcut=.false.)
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2) Restructure solve_linter_koop_mod.f90. Now it call common routines in LR_modules (sternheimer_kernel).
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Now the option "fix_orb" does not work anymore. It should be integrated in sternheimer_kernel. Not a big
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deal because 1) we never use it 2) should be very easy to re-implement
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3) Add example03 that show how to use kcwpp_interp.x and kcwpp_sh.x
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4) Update example01 with a better wannierization for the empty states.
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5) New way of writing partial results for the relaxed KC corrections. Now the entire contribution (i.e. the bare <ni|f_Hxc|ni>
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plus the response part <ni|f_Hxc \Chi f_Hxc |ni> is printed on output. Before only the response part was printed). This
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is totally equivalent to the previous version, but makes it simpler to handle the correction for the g+G=0 terms.
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Example' references updated consequently
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6) Added the code to simulate UPS in KCW/PP. See PRL Phys. Rev. Lett. 114, 166405 for details
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