| Back to the main page of this manual | Input reference of CP2K version 7.1 |
CP2K_INPUT /
FORCE_EVAL /
PROPERTIES /
TDDFPT /
XC /
WF_CORRELATIONCALC_COND_NUM {Logical} |
|
| Calculate the condition number of the (P|Q) matrix for the RI methods. | |
| 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 |
COL_BLOCK {Integer} |
|
| Size of the column block used in the SCALAPACK block cyclic data distribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
|
| Alias names for this keyword: COL_BLOCK_SIZE |
CUTOFF_RADIUS_METRIC {Real} |
|
| The cutoff radius (in Angstrom) for the truncated Coulomb RI metric. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
Default unit:
[angstrom]
|
DO_SVD {Logical} |
|
| Wether to perform a singular value decomposition instead of the Cholesky decomposition of the potential operator in the RI basis. Computationally expensive but numerically more stable. It reduces the computational costs of some subsequent steps. Recommended when a longrange Coulomb potential is employed. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
EPS_RANGE_METRIC {Real} |
|
| The threshold to determine the effective range of the short range RI metric: erfc(omega*eff_range)/eff_range = EPS_RANGE | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-008 |
EPS_SVD {Real} |
|
| Include all singular vectors with a singular value smaller than EPS_SVD. Is used to provide info on smallest eigenvalues. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
ERI_BLKSIZE {Integer} {Integer} |
|
| block sizes for tensors (only used if ERI_METHOD=MME). First value is the block size for ORB basis, second value is the block size for RI_AUX basis. | |
| This keyword cannot be repeated and it expects precisely 2 integers. | |
Default values:
4 16 |
ERI_METHOD {Keyword} |
|
| Method for calculating periodic electron repulsion integrals (MME method is faster but experimental, forces not yet implemented).Obara-Saika (OS) for the Coulomb operator can only be used for non-periodic calculations. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
GPW |
|
List of valid keywords:
|
GROUP_SIZE {Integer} |
|
| Group size used in the computation of the integrals. To use all processors set GROUP_SIZE -1 (might lead to VERY high computation times).A smaller group size (for example the node size), might a better choice if the actual MP2 time is large compared to integral computation time. This is usually the case if the total number of processors is not too large. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
|
| Alias names for this keyword: NUMBER_PROC |
IM_TIME {Logical} |
|
| Turns on cubic scaling RI-RPA, GW and Laplace-SOS-MP2 method using the imaginary time formalism. If no IM_TIME section is present, the default parameters are used. | |
| 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: IMAG_TIME |
MEMORY {Real} |
|
| Maximum allowed total memory usage during MP2 methods [MiB]. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.02400000E+003 |
METHOD {Keyword} |
|
| Which method should be used to compute the MP2 energy | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DIRECT_CANONICAL |
|
List of valid keywords:
|
|
| This keyword cites the following references: [DelBen2012] [DelBen2013] |
OMEGA_METRIC {Real} |
|
| Range-separation parameter for longrange or shortrange potential. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-001 |
RI_METRIC {Keyword} |
|
| Define which RI metric should be used for calculating B^P_ia. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DEFAULT |
|
List of valid keywords:
|
|
| Alias names for this keyword: RI |
ROW_BLOCK {Integer} |
|
| Size of the row block used in the SCALAPACK block cyclic data distribution.Default is (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
|
| Alias names for this keyword: ROW_BLOCK_SIZE |
SCALE_S {Real} |
|
| Scaling factor of the singlet energy component (opposite spin, OS). | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
SCALE_T {Real} |
|
| Scaling factor of the triplet energy component (same spin, SS). | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
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