Back to the main page of this manual | Input reference of CP2K version 3.0 (Revision svn:16458) |
&ERI_MME_TEST {Logical} | |
Controls the activation the ERI_MME test. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
ABC {Real} {Real} {Real} | |
Specify the lengths of the cell vectors A, B, and C. | |
This keyword cannot be repeated and it expects precisely 3 reals. | |
Default unit: [angstrom] |
CHECK_ACCURACY {Logical} | |
Whether integrals should be compared to reference values, created on the fly by exact method (G-space sum on grid without minimax approximation). Note: only feasible for not too many integrals and maximum exponent around 10.0. | |
This keyword cannot be repeated and it expects precisely one logical. | |
Default value: .TRUE. |
LMAX {Integer} | |
Maximum total angular momentum quantum number. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 6 |
NAB_MIN {Integer} | |
Minimum number of atomic distances to consider. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 8 |
NREP {Integer} | |
Number of repeated calculation of each integral. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 1 |
NZET {Integer} | |
Number of exponents (logarithmic partition between ZET_MIN and ZET_MAX). | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 4 |
ZET_MAX {Real} | |
Maximum exponent. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E+000 |
ZET_MIN {Real} | |
Minimum exponent. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-003 |
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