| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
ENERGY_CORRECTION /
XC /
HF /
RI&RI {Logical} |
|
| controls the activation of RI | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
2C_MATRIX_FUNCTIONS {Keyword} |
|
| Methods for matrix inverse and matrix square root. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
CHOLESKY |
|
List of valid keywords:
|
CALC_COND_NUM {Logical} |
|
| Calculate the condition number of integral matrices. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
|
| Alias names for this keyword: CALC_CONDITION_NUMBER |
CHECK_2C_MATRIX {Logical} |
|
| Report accuracy for the inverse/sqrt of the 2-center integral matrix. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
CUTOFF_RADIUS {Real} |
|
| The cutoff radius (in Angstrom) for the truncated Coulomb operator. Default is CUTOFF_RADIUS from INTERACTION_POTENTIAL. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
Default unit:
[angstrom]
|
EPS_EIGVAL {Real} |
|
| Throw away linear combinations of RI basis functions with a small eigenvalue, this is applied only if 2C_MATRIX_FUNCTIONS DIAG | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-007 |
EPS_FILTER {Real} |
|
| Filter threshold for DBCSR tensor contraction. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-009 |
EPS_FILTER_2C {Real} |
|
| Filter threshold for 2c integrals. Default should be kept. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-012 |
EPS_FILTER_MO {Real} |
|
| Filter threshold for contraction of 3-center integrals with MOs. Default should be kept. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-012 |
EPS_LANCZOS {Real} |
|
| Threshold used for lanczos estimates. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
EPS_PGF_ORB {Real} |
|
| Sets precision of the integral tensors. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-005 |
EPS_STORAGE_SCALING {Real} |
|
| Scaling factor to scale EPS_FILTER for storage of 3-center integrals. Storage threshold will be EPS_FILTER*EPS_STORAGE_SCALING. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
FLAVOR_SWITCH_MEMORY_CUT {Integer} |
|
| Memory reduction factor to be applied upon RI_FLAVOR switching from MO to RHO. The RHO flavor typically requires more memory, and depending on the ressources available, a higher MEMORY_CUT. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
3 |
MAX_BLOCK_SIZE_MO {Integer} |
|
| Maximum tensor block size for MOs. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
64 |
MAX_ITER_LANCZOS {Integer} |
|
| Maximum number of lanczos iterations. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
500 |
MEMORY_CUT {Integer} |
|
| Memory reduction factor. This keyword controls the batching of tensor contractions into smaller, more manageable chunks. The details vary depending on the RI_FLAVOR. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
3 |
MIN_BLOCK_SIZE {Integer} |
|
| Minimum tensor block size. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
4 |
OMEGA {Real} |
|
| The range parameter for the short range operator (in 1/a0). Default is OMEGA from INTERACTION_POTENTIAL. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
RI_FLAVOR {Keyword} |
|
| Flavor of RI: how to contract 3-center integrals | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
RHO |
|
List of valid keywords:
|
RI_METRIC {Keyword} |
|
| The type of RI operator. Default is POTENTIAL_TYPE from INTERACTION_POTENTIAL. The standard Coulomb operator cannot be used in periodic systems. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
HFX |
|
List of valid keywords:
|
SQRT_ORDER {Integer} |
|
| Order of the iteration method for the calculation of the sqrt of 2-center integral matrix. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
3 |
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