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| {{TAGDEF|IMIX|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4|4}} | | {{TAGDEF|IMIX|0 {{!}} 1 {{!}} 2 {{!}} 4|4}} |
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| Description: {{TAG|IMIX}} specifies the type of mixing. | | Description: {{TAG|IMIX}} specifies the type of mixing. |
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| ::<math>\rho_{N+1}=\rho_{N+1}+\dot{\rho}_{N+1/2}</math>. | | ::<math>\rho_{N+1}=\rho_{N+1}+\dot{\rho}_{N+1/2}</math>. |
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| *{{TAG|IMIX}}=3
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| *{{TAG|IMIX}}=4 | | *{{TAG|IMIX}}=4 |
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Revision as of 17:11, 7 February 2011
IMIX = 0 | 1 | 2 | 4
Default: IMIX = 4
Description: IMIX specifies the type of mixing.
- The mixed density is given by
- with =AMIX and =BMIX
- If BMIX is chosen to be very small, e.g. BMIX=0.0001, a simple straight mixing is obtained. Please mind, that BMIX=0 might cause floating point exceptions on some platforms.
- IMIX=2: A variant of the popular Tchebycheff mixing scheme.[2]
- In our implementation a second order equation of motion is used, that reads:
- with =AMIX, =BMIX, and =AMIN.
- A simple velocity Verlet algorithm is used to integrate this equation, and the discretized equation reads (the index N now refers to the electronic iteration, F is the force acting on the charge):
- where
- and
- .
Related Tags and Sections
INIMIX,
MAXMIX,
AMIX,
BMIX,
AMIX_MAG,
BMIX_MAG,
AMIN,
MIXPRE,
WC
References
Contents