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EPS_FILTER_IM_TIME {Real} | |
Determines threshold for DBCSR based multiply P(it)=(Mocc(it))^T*Mvirt(it). Threshold for Mocc/virt(it)=(abP)*D_ad^occ/virt(it) is determined by EPS_FILTER in WFC_GPW. Default should be kept. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-008 |
GROUP_SIZE_3C {Integer} | |
Group size used for cutting the RI index P in (alpha beta P) and for the multiplication M^occ/virt(it)=(alpha beta P)*D^occ/virt. Has to be increased for larger systems, at least linearly with system size, at most quadratically in system size. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 1 |
GROUP_SIZE_P {Integer} | |
Group size used for the calculation of P(it)=(Mocc(it))^T*Mvirt(it). Default is to use a single process. A larger group size (for example the node size), could be recommended for larger systems, since the P matrix is replicated in every group. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 1 |
MAO {Logical} | |
Decide whether to use modified atomic orbitals to reduce the prefactor of the quadratic-scaling step in im. time RPA. The number of MAOsper atom have to be specified in the KIND section for all elements. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
MEMORY_CUT {Integer} | |
Cuts the memory of the M_munu_P^occ/virt matrix by the factor given. The calculation is slowed down when using a high value of MEMORY_CUT. A high value for MEMORY_CUT is recommended for large systems in order not to run out of memory. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 1 |
MEMORY_INFO {Logical} | |
Decide whether to print memory info on the sparse matrices. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
POINTS_PER_MAGNITUDE {Integer} | |
Number of evaluation points (x) of the function 2x/(x^2+omega^2) per order of magnitude of the range Rc. Normally, this parameter needs not to be touched. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 200 | |
Alias names for this keyword: PPM |
RI_G0W0 {Logical} | |
Decide whether to perform a cubic scaling GW calculation on top of imag. time RPA. The corresponding RI_G0W0 section has to be placed inside the RI_RPA section. The keyword RI_G0W0 inside RI_RPA must not be set. | |
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: GW |
STABILIZE_EXP {Real} | |
It is observed that EXP(-alpha) gives NaN if alpha is larger than 100-300. Using the STABILIZE_EXP keyword, all EXP(-alpha) are not computed but set to zero for alpha > STABILIZE_EXP. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 7.00000000E+001 |
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