61#include "./base/base_uses.f90"
66 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'input_cp2k_mp2'
83 cpassert(.NOT.
ASSOCIATED(section))
84 CALL section_create(section, __location__, name=
"WF_CORRELATION", &
85 description=
"Sets up the wavefunction-based correlation methods as MP2, "// &
86 "RI-MP2, RI-SOS-MP2, RI-RPA and GW (inside RI-RPA). ", &
87 n_keywords=4, n_subsections=7, repeats=.true., &
92 NULLIFY (keyword, subsection)
95 keyword, __location__, &
97 description=
"Maximum allowed total memory usage during MP2 methods [MiB].", &
98 usage=
"MEMORY 1500 ", &
99 default_r_val=1.024e+3_dp)
104 keyword, __location__, &
106 description=
"Gap energy for integration grids in Hartree. Defaults to -1.0 (automatic determination). "// &
107 "Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. "// &
108 "In this way, differences of integration grids across different runs are removed as CP2K "// &
109 "does not include derivatives thereof.", &
111 default_r_val=-1.0_dp)
116 keyword, __location__, &
118 description=
"Energy range (ratio of largest and smallest) energy difference "// &
119 "of unoccupied and occupied orbitals for integration grids. Defaults to 0.0 (automatic determination). "// &
120 "Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. "// &
121 "In this way, differences of integration grids across different runs are removed as CP2K "// &
122 "does not include derivatives thereof.", &
123 usage=
"E_RANGE 10.0", &
124 default_r_val=-1.0_dp)
129 keyword, __location__, &
131 description=
"Scaling factor of the singlet energy component (opposite spin, OS) of the "// &
132 "MP2, RI-MP2 and SOS-MP2 correlation energy. ", &
133 usage=
"SCALE_S 1.0", &
134 default_r_val=1.0_dp)
139 keyword, __location__, &
141 description=
"Scaling factor of the triplet energy component (same spin, SS) of the MP2 "// &
142 "and RI-MP2 correlation energy.", &
143 usage=
"SCALE_T 1.0", &
144 default_r_val=1.0_dp)
149 keyword, __location__, &
151 variants=(/
"NUMBER_PROC"/), &
152 description=
"Group size used in the computation of GPW and MME integrals and the MP2 correlation energy. "// &
153 "The group size must be a divisor of the total number of MPI ranks. "// &
154 "A smaller group size (for example the number of MPI ranks per node) "// &
155 "accelerates the computation of integrals but a too large group size increases communication costs. "// &
156 "A too small group size may lead to out of memory.", &
157 usage=
"GROUP_SIZE 2", &
163 CALL create_mp2_details_section(subsection)
167 CALL create_ri_mp2(subsection)
171 CALL create_ri_rpa(subsection)
175 CALL create_ri_laplace(subsection)
180 CALL create_low_scaling(subsection)
184 CALL create_ri_section(subsection)
188 CALL create_integrals_section(subsection)
192 CALL create_canonical_gradients(subsection)
198 description=
"Controls the printing basic info about WFC methods", &
209 SUBROUTINE create_mp2_details_section(section)
214 cpassert(.NOT.
ASSOCIATED(section))
216 description=
"Parameters influencing MP2 (non-RI).", &
217 n_keywords=3, n_subsections=0, repeats=.false.)
220 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
221 description=
"Activates MP2 calculations.", &
222 usage=
"&MP2 .TRUE.", &
223 default_l_val=.false., lone_keyword_l_val=.true.)
228 keyword, __location__, &
231 description=
"Method that is used to compute the MP2 energy.", &
232 usage=
"METHOD MP2_GPW", &
233 enum_c_vals=
s2a(
"NONE",
"DIRECT_CANONICAL",
"MP2_GPW"), &
235 enum_desc=
s2a(
"Skip MP2 calculation.", &
236 "Use the direct mp2 canonical approach.", &
237 "Use the GPW approach to MP2."), &
243 keyword, __location__, &
245 description=
"Influencing the direct canonical MP2 method: Send big "// &
246 "messages between processes (useful for >48 processors).", &
248 default_l_val=.true., &
249 lone_keyword_l_val=.true.)
253 END SUBROUTINE create_mp2_details_section
259 SUBROUTINE create_ri_mp2(section)
264 cpassert(.NOT.
ASSOCIATED(section))
266 description=
"Parameters influencing the RI-MP2 method. RI-MP2 supports gradients.", &
267 n_keywords=3, n_subsections=1, repeats=.false., &
271 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
272 description=
"Putting the &RI_MP2 section activates RI-MP2 calculation.", &
273 usage=
"&RI_MP2 .TRUE.", &
274 default_l_val=.false., lone_keyword_l_val=.true.)
279 variants=(/
"MESSAGE_SIZE"/), &
280 description=
"Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE "// &
281 "reduces communication but requires more memory. The default (-1) is automatic.", &
282 usage=
"BLOCK_SIZE 2", &
287 CALL keyword_create(keyword, __location__, name=
"NUMBER_INTEGRATION_GROUPS", &
288 description=
"Sets the number of integration groups of the communication scheme in RI-MP2. "// &
289 "Integrals will be replicated such that each integration group has all integrals available. "// &
290 "Must be a divisor of the number of subgroups (see GROUP_SIZE keyword in the WF_CORRELATION "// &
291 "section. Smaller groups reduce the communication costs but increase the memory developments. "// &
292 "If the provided value is non-positive or not a divisor of the number of subgroups, "// &
293 "the number of integration groups is determined automatically (default).", &
294 usage=
"NUMBER_INTEGRATION_GROUPS 2", &
300 keyword, __location__, &
301 name=
"PRINT_DGEMM_INFO", &
302 description=
"Print details about all DGEMM calls.", &
303 lone_keyword_l_val=.true., &
304 default_l_val=.false.)
308 END SUBROUTINE create_ri_mp2
314 SUBROUTINE create_opt_ri_basis(section)
319 cpassert(.NOT.
ASSOCIATED(section))
321 description=
"Parameters influencing the optimization of the RI MP2 basis. "// &
322 "Only exponents of non-contracted auxiliary basis can be optimized. "// &
323 "An initial RI auxiliary basis has to be specified.", &
324 n_keywords=6, n_subsections=0, repeats=.false., &
327 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
328 description=
"Putting the &OPT_RI_BASIS section activates optimization of RI basis.", &
329 usage=
"&OPT_RI_BASIS .TRUE.", &
330 default_l_val=.false., lone_keyword_l_val=.true.)
335 variants=(/
"DI_REL"/), &
336 description=
"Target accuracy in the relative deviation of the amplitudes calculated with "// &
337 "and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).", &
338 usage=
"DELTA_I_REL 1.0E-6_dp", &
339 default_r_val=1.0e-6_dp)
344 variants=(/
"DRI"/), &
345 description=
"Target accuracy in the absolute difference between the RI-MP2 "// &
346 "and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).", &
347 usage=
"DELTA_RI 1.0E-6_dp", &
348 default_r_val=5.0e-6_dp)
353 variants=(/
"EPS_NUM_DERIV"/), &
354 description=
"The derivatives of the MP2 energy with respect to the "// &
355 "exponents of the basis are calculated numerically. "// &
356 "The change in the exponent a_i employed for the numerical evaluation "// &
357 "is defined as h_i=EPS_DERIV*a_i.", &
358 usage=
"EPS_DERIV 1.0E-3_dp", &
359 default_r_val=1.0e-3_dp)
364 variants=(/
"MAX_NUM_ITER"/), &
365 description=
"Specifies the maximum number of steps in the RI basis optimization.", &
366 usage=
"MAX_ITER 100", &
372 description=
"Specifies the number of function, for each angular momentum (s, p, d ...), "// &
373 "employed in the automatically generated initial guess. "// &
374 "This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.", &
375 usage=
"NUM_FUNC {number of s func.} {number of p func.} ...", &
376 n_var=-1, default_i_vals=(/-1/), type_of_var=
integer_t)
381 description=
"Specifies the size of the auxiliary basis set automatically "// &
382 "generated as initial guess. This will be effective only if RI_AUX_BASIS_SET "// &
383 "in the KIND section and NUM_FUNC are not specified.", &
384 usage=
"BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)", &
385 enum_c_vals=
s2a(
"MEDIUM",
"LARGE",
"VERY_LARGE"), &
386 enum_i_vals=(/0, 1, 2/), &
391 END SUBROUTINE create_opt_ri_basis
397 SUBROUTINE create_ri_laplace(section)
402 cpassert(.NOT.
ASSOCIATED(section))
404 description=
"Parameters influencing the RI-SOS-MP2-Laplace method", &
405 n_keywords=3, n_subsections=1, repeats=.false., &
409 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
410 description=
"Putting the &RI_SOS_MP2 section activates RI-SOS-MP2 calculation.", &
411 usage=
"&RI_SOS_MP2 .TRUE.", &
412 default_l_val=.false., lone_keyword_l_val=.true.)
417 keyword, __location__, name=
"QUADRATURE_POINTS", &
418 variants=(/
"LAPLACE_NUM_QUAD_POINTS"/), &
419 description=
"Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.", &
420 usage=
"QUADRATURE_POINTS 6", &
426 keyword, __location__, name=
"NUM_INTEG_GROUPS", &
427 description=
"Number of groups for the integration in the Laplace method. Each groups processes "// &
428 "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// &
429 "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. The default (-1) is automatic.", &
430 usage=
"NUM_INTEG_GROUPS 2", &
435 END SUBROUTINE create_ri_laplace
441 SUBROUTINE create_canonical_gradients(section)
447 cpassert(.NOT.
ASSOCIATED(section))
448 CALL section_create(section, __location__, name=
"CANONICAL_GRADIENTS", &
449 description=
"Parameters influencing gradient calculations of canonical RI methods. "// &
450 "Ignored if the IM_TIME section is set.", &
451 n_keywords=3, n_subsections=1, repeats=.false., &
454 NULLIFY (subsection, keyword)
455 CALL create_cphf(subsection)
459 CALL keyword_create(keyword, __location__, name=
"EPS_CANONICAL", &
460 description=
"Threshold under which a given ij or ab pair is considered to be degenerate and "// &
461 "its contribution to the density matrix is calculated directly. "// &
462 "Ignored in case of energy-only calculation.", &
463 usage=
"EPS_CANONICAL 1.0E-8", type_of_var=
real_t, &
464 default_r_val=1.0e-7_dp)
469 keyword, __location__, &
470 name=
"FREE_HFX_BUFFER", &
471 description=
"Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. "// &
472 "Ignored for energy-only calculations. May fail.", &
473 usage=
"FREE_HFX_BUFFER", &
474 default_l_val=.false., &
475 lone_keyword_l_val=.true.)
480 keyword, __location__, &
481 name=
"DOT_PRODUCT_BLKSIZE", &
482 description=
"Dot products for the calculation of the RPA/SOS-MP2 density matrices "// &
483 "are calculated in batches of the size given by this keyword. Larger block sizes "// &
484 "improve the performance but reduce the numerical accuracy. Recommended block sizes are multiples of the number of "// &
485 "doubles per cache line (usually 8). Ignored with MP2 gradients. Set it to -1 to prevent blocking.", &
491 keyword, __location__, &
492 name=
"MAX_PARALLEL_COMM", &
493 description=
"Sets the maximum number of parallel communication steps of the non-blocking communication scheme. "// &
494 "The number of channels is determined from the available memory. If set to a value smaller than one, "// &
495 "CP2K will use all memory for communication. A value of one enforces the blocking communication scheme "// &
496 "increasing the communication costs.", &
501 END SUBROUTINE create_canonical_gradients
507 SUBROUTINE create_ri_rpa(section)
513 cpassert(.NOT.
ASSOCIATED(section))
515 description=
"Parameters influencing RI-RPA and GW.", &
516 n_keywords=8, n_subsections=4, repeats=.false., &
519 NULLIFY (keyword, subsection)
520 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
521 description=
"Putting the &RI_RPA section activates RI-RPA calculation.", &
522 usage=
"&RI_RPA .TRUE.", &
523 default_l_val=.false., lone_keyword_l_val=.true.)
528 keyword, __location__, &
529 name=
"SIGMA_FUNCTIONAL", &
530 description=
"Determine parametrization for sigma-functional", &
531 usage=
"SIGMA_FUNCTIONAL PBE_S2", &
532 enum_c_vals=
s2a(
"NONE",
"PBE0_S1",
"PBE0_S2",
"PBE_S1",
"PBE_S2"), &
534 enum_desc=
s2a(
"No sigma functional calculation", &
535 "use parameters based on PBE0 with S1 set.", &
536 "use parameters based on PBE0 with S2 set.", &
537 "use parameters based on PBE with S1 set.", &
538 "use parameters based on PBE with S2 set." &
544 CALL keyword_create(keyword, __location__, name=
"QUADRATURE_POINTS", &
545 variants=(/
"RPA_NUM_QUAD_POINTS"/), &
546 description=
"Number of quadrature points for the numerical integration in the RI-RPA method.", &
547 usage=
"QUADRATURE_POINTS 60", &
552 CALL keyword_create(keyword, __location__, name=
"NUM_INTEG_GROUPS", &
553 description=
"Number of groups for the integration in the Laplace method. Each groups processes "// &
554 "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// &
555 "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. "// &
556 "The default (-1) is automatic.", &
557 usage=
"NUM_INTEG_GROUPS 2", &
564 description=
"Matrix multiplication style for the Q matrix.", &
565 usage=
"MM_STYLE GEMM", &
566 enum_c_vals=
s2a(
"GEMM",
"SYRK"), &
568 enum_desc=
s2a(
"Use pdgemm: more flops, maybe faster.", &
569 "Use pdysrk: fewer flops, maybe slower."), &
575 keyword, __location__, &
576 name=
"MINIMAX_QUADRATURE", &
577 variants=(/
"MINIMAX"/), &
578 description=
"Use the Minimax quadrature scheme for performing the numerical integration. "// &
579 "Maximum number of quadrature point limited to 20.", &
580 usage=
"MINIMAX_QUADRATURE", &
581 default_l_val=.false., &
582 lone_keyword_l_val=.true.)
587 keyword, __location__, &
590 description=
"Decide whether to add singles correction.", &
592 default_l_val=.false., &
593 lone_keyword_l_val=.true.)
598 keyword, __location__, &
600 description=
"Decide whether to perform ADMM in the exact exchange calc. for RPA and/or GW. "// &
601 "The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. "// &
602 "In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, "// &
603 "ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. "// &
604 "If it is a GW bandgap calculations, RI_SIGMA_X can also be used. ", &
606 default_l_val=.false., &
607 lone_keyword_l_val=.true.)
612 keyword, __location__, &
614 description=
"Scales RPA energy contributions (RPA, exchange correction).", &
615 usage=
"SCALE_RPA 1.0", &
616 default_r_val=1.0_dp)
621 keyword, __location__, &
622 name=
"PRINT_DGEMM_INFO", &
623 description=
"Print details about all DGEMM calls.", &
624 lone_keyword_l_val=.true., &
625 default_l_val=.false.)
635 CALL create_ri_g0w0(subsection)
640 CALL create_rpa_exchange(subsection)
644 END SUBROUTINE create_ri_rpa
650 SUBROUTINE create_rpa_exchange(section)
655 cpassert(.NOT.
ASSOCIATED(section))
656 CALL section_create(section, __location__, name=
"EXCHANGE_CORRECTION", &
657 description=
"Parameters influencing exchange corrections to RPA. No gradients available.", &
658 n_keywords=3, n_subsections=1, repeats=.false.)
661 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
662 description=
"Choose the kind of exchange correction.", &
663 usage=
"&EXCHANGE_CORRECTION AXK", &
664 enum_c_vals=
s2a(
"NONE",
"AXK",
"SOSEX"), &
666 enum_desc=
s2a(
"Apply no exchange correction.", &
667 "Apply Approximate eXchange Kernel (AXK) correction.", &
668 "Apply Second Order Screened eXchange (SOSEX) correction."), &
674 keyword, __location__, &
676 description=
"Choose the block size of the contraction step. Larger block sizes improve performance but "// &
677 "require more memory (quadratically!, number of stored elements: $o^2\cdot N_B^2$). "// &
678 "Nonpositive numbers turn off blocking.", &
679 usage=
"BLOCK_SIZE 1", &
685 keyword, __location__, &
686 name=
"USE_HFX_IMPLEMENTATION", &
687 description=
"Use a HF-based implementation with RI_RPA%HF section. Recommended for large systems.", &
688 usage=
"USE_HFX_IMPLEMENTATION T", &
689 default_l_val=.false., lone_keyword_l_val=.true.)
693 END SUBROUTINE create_rpa_exchange
699 SUBROUTINE create_ri_g0w0(section)
705 cpassert(.NOT.
ASSOCIATED(section))
707 description=
"Parameters influencing GW calculations on molecules, "// &
708 "see also 'Electronic band structure from GW', "// &
709 "https://manual.cp2k.org/trunk/methods/properties/bandstructure_gw.html.", &
710 n_keywords=24, n_subsections=1, repeats=.false.)
712 NULLIFY (keyword, subsection)
714 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
715 description=
"Activates GW calculations.", &
716 usage=
"&GW .TRUE.", &
717 default_l_val=.false., lone_keyword_l_val=.true.)
721 CALL keyword_create(keyword, __location__, name=
"SELF_CONSISTENCY", &
722 description=
"Decide the level of self-consistency of eigenvalues "// &
723 "(= quasiparticle energies = single-electron energies) in GW. "// &
724 "Updates of Kohn-Sham orbitals (for example qsGW) are not implemented. "// &
725 "For details which type of eigenvalue self-consistency might be good, "// &
726 "please consult Golze, Dvorak, Rinke, Front. Chem. 2019.", &
727 usage=
"SELF_CONSISTENCY evGW0", &
728 enum_c_vals=
s2a(
"G0W0",
"evGW0",
"evGW"), &
730 enum_desc=
s2a(
"Use DFT eigenvalues; not update.", &
731 "Update DFT eigenvalues in G, not in W.", &
732 "Update DFT eigenvalues in G and W."), &
738 variants=(/
"CORR_OCC"/), &
739 description=
"Number of occupied MOs whose energies are corrected in GW. "// &
740 "Counting beginning from HOMO, e.g. 3 corrected occ. MOs correspond "// &
741 "to correction of HOMO, HOMO-1 and HOMO-2. Numerical effort and "// &
742 "storage of RI-G0W0 increase linearly with this number. In case you "// &
743 "want to correct all occ. MOs, insert either a negative number or "// &
744 "a number larger than the number of occ. MOs. Invoking CORR_MOS_OCC -2 "// &
745 "together with a BSE cutoff, sets a sufficiently large CORR_MOS_OCC "// &
746 "for the given BSE cutoff deduced from DFT eigenvalues.", &
747 usage=
"CORR_OCC 3", &
752 CALL keyword_create(keyword, __location__, name=
"CORR_MOS_VIRT", &
753 variants=(/
"CORR_VIRT"/), &
754 description=
"Number of virtual MOs whose energies are corrected by GW. "// &
755 "Counting beginning from LUMO, e.g. 3 corrected occ. MOs correspond "// &
756 "to correction of LUMO, LUMO+1 and LUMO+2. Numerical effort and "// &
757 "storage of RI-G0W0 increase linearly with this number. In case you "// &
758 "want to correct all virt. MOs, insert either a negative number or "// &
759 "a number larger than the number of virt. MOs. Invoking CORR_MOS_VIRT -2 "// &
760 "together with a BSE cutoff, sets a sufficiently large CORR_MOS_VIRT "// &
761 "for the given BSE cutoff deduced from DFT eigenvalues.", &
762 usage=
"CORR_VIRT 3", &
768 description=
"Number of poles for the fitting. Usually, two poles are sufficient. ", &
769 usage=
"NUMB_POLES 2", &
774 CALL keyword_create(keyword, __location__, name=
"OMEGA_MAX_FIT", &
775 description=
"Determines fitting range for the self-energy on the imaginary axis: "// &
776 "[0, OMEGA_MAX_FIT] for virt orbitals, [-OMEGA_MAX_FIT,0] for occ orbitals. "// &
777 "Unit: Hartree. Default: 0.734996 H = 20 eV. ", &
778 usage=
"OMEGA_MAX_FIT 0.5", &
779 default_r_val=0.734996_dp)
783 CALL keyword_create(keyword, __location__, name=
"CROSSING_SEARCH", &
784 description=
"Determines, how the self_energy is evaluated on the real axis.", &
785 usage=
"CROSSING_SEARCH Z_SHOT", &
786 enum_c_vals=
s2a(
"Z_SHOT",
"NEWTON",
"BISECTION"), &
789 enum_desc=
s2a(
"Calculate the derivative of Sigma and out of it Z. Then extrapolate using Z.", &
790 "Make a Newton-Raphson fix point iteration.", &
791 "Make a bisection fix point iteration."), &
796 CALL keyword_create(keyword, __location__, name=
"FERMI_LEVEL_OFFSET", &
797 description=
"Fermi level for occ. orbitals: e_HOMO + FERMI_LEVEL_OFFSET; "// &
798 "Fermi level for virt. orbitals: e_LUMO - FERMI_LEVEL_OFFSET. "// &
799 "In case e_homo + FERMI_LEVEL_OFFSET < e_lumo - FERMI_LEVEL_OFFSET, "// &
800 "we set Fermi level = (e_HOMO+e_LUMO)/2. For cubic-scaling GW, the Fermi level "// &
801 "is always equal to (e_HOMO+e_LUMO)/2 regardless of FERMI_LEVEL_OFFSET.", &
802 usage=
"FERMI_LEVEL_OFFSET 1.0E-2", &
803 default_r_val=2.0e-2_dp)
808 description=
"If true, use Hedin's shift in G0W0, evGW and evGW0 "// &
809 "(aka scGW0). Details see in Li et al. JCTC 18, 7570 "// &
810 "(2022), Figure 1. G0W0 with Hedin's shift should give "// &
811 "similar GW eigenvalues as evGW0; at a lower "// &
812 "computational cost.", &
813 usage=
"HEDIN_SHIFT", &
814 default_l_val=.false., &
815 lone_keyword_l_val=.true.)
820 description=
"Maximum number of iterations for eigenvalue "// &
821 "self-consistency cycle. The computational effort of GW scales "// &
822 "linearly with this number. In case of choosing "// &
823 "GW_SELF_CONSISTENCY EVGW, the code sets EV_GW_ITER 10.", &
824 usage=
"EV_GW_ITER 3", &
830 description=
"Maximum number of iterations for GW0 "// &
831 "self-consistency cycle. The computational effort "// &
832 "of GW is not much affected by the number of scGW0 cycles. "// &
833 "In case of choosing "// &
834 "GW_SELF_CONSISTENCY EVGW0, the code sets SC_GW0_ITER 10.", &
835 usage=
"SC_GW0_ITER 3", &
841 description=
"Target accuracy for the eigenvalue self-consistency. "// &
842 "If the G0W0 HOMO-LUMO gap differs by less than the "// &
843 "target accuracy during the iteration, the eigenvalue "// &
844 "self-consistency cycle stops. Unit: Hartree.", &
845 usage=
"EPS_ITER 0.00005", &
853 description=
"Print exchange self-energy minus exchange correlation potential for Gamma-only "// &
854 "calculation (PRINT). For a GW calculation with k-points we use this output as "// &
855 "exchange self-energy (READ). This is a temporary solution because the hybrid MPI/OMP "// &
856 "parallelization in the HFX by Manuel Guidon conflicts with the parallelization in "// &
857 "low-scaling GW k-points which is most efficient with maximum number of MPI tasks and "// &
858 "minimum number of OMP threads. For HFX by M. Guidon, the density matrix is "// &
859 "fully replicated on every MPI rank which necessitates a high number of OMP threads per MPI "// &
860 "rank for large systems to prevent out of memory. "// &
861 "Such a high number of OMP threads would slow down the GW calculation "// &
862 "severely. Therefore, it was decided to temporarily divide the GW k-point calculation in a "// &
863 "Gamma-only HF calculation with high number of OMP threads to prevent out of memory and "// &
864 "a GW k-point calculation with 1 OMP thread per MPI rank reading the previousHF output.", &
865 usage=
"PRINT_EXX TRUE", &
866 enum_c_vals=
s2a(
"TRUE",
"FALSE",
"READ",
"SKIP_FOR_REGTEST"), &
868 enum_desc=
s2a(
"Please, put TRUE for Gamma only calculation to get the exchange self-energy. "// &
869 "If 'SIGMA_X' and the corresponding values for the exchange-energy are written, "// &
870 "the writing has been successful", &
871 "FALSE is needed if you want to do nothing here.", &
872 "Please, put READ for the k-point GW calculation to read the exact exchange. "// &
873 "You have to provide an output file including the exact exchange. This file "// &
874 "has to be named 'exx.dat'.", &
875 "SKIP_FOR_REGTEST is only used for the GW k-point regtest where no exchange "// &
876 "self-energy is computed."), &
881 CALL keyword_create(keyword, __location__, name=
"PRINT_SELF_ENERGY", &
882 description=
"If true, print the self-energy for all levels for real energy "// &
883 "together with the straight line to see the quasiparticle energy as intersection. "// &
884 "In addition, prints the self-energy for imaginary frequencies together with the Pade fit.", &
885 usage=
"PRINT_SELF_ENERGY", &
886 default_l_val=.false., &
887 lone_keyword_l_val=.true.)
892 description=
"If true, the exchange self-energy is calculated approximatively with RI. "// &
893 "If false, the Hartree-Fock implementation in CP2K is used.", &
894 usage=
"RI_SIGMA_X", &
895 default_l_val=.true., &
896 lone_keyword_l_val=.true.)
901 description=
"List of image charge correction from a previous calculation to be applied in G0W0 "// &
902 "or evGW. Keyword is active, if the first entry is positive (since IC corrections are positive "// &
903 "occupied MOs. The start corresponds to the first corrected GW level.", &
904 usage=
"IC_CORR_LIST <REAL> ... <REAL>", &
905 default_r_vals=(/-1.0_dp/), &
906 type_of_var=
real_t, n_var=-1, unit_str=
"eV")
910 CALL keyword_create(keyword, __location__, name=
"IC_CORR_LIST_BETA", &
911 description=
"IC_CORR_LIST for beta spins in case of open shell calculation.", &
912 usage=
"IC_CORR_LIST_BETA <REAL> ... <REAL>", &
913 default_r_vals=(/-1.0_dp/), &
914 type_of_var=
real_t, n_var=-1, unit_str=
"eV")
918 CALL keyword_create(keyword, __location__, name=
"PERIODIC_CORRECTION", &
919 description=
"If true, the periodic correction scheme is used employing k-points. "// &
920 "Method is not recommended to use, use instead PERIODIC_LOW_SCALING which much "// &
921 "more accurate than the periodic correction.", &
922 usage=
"PERIODIC_CORRECTION", &
923 default_l_val=.false., &
924 lone_keyword_l_val=.true.)
928 CALL keyword_create(keyword, __location__, name=
"IMAGE_CHARGE_MODEL", &
930 description=
"If true, an image charge model is applied to mimic the renormalization of "// &
931 "electronic levels of a molecule at a metallic surface. For this calculation, the molecule "// &
932 "has to be reflected on the desired xy image plane. The coordinates of the reflected molecule "// &
933 "have to be added to the coord file as ghost atoms. For the ghost atoms, identical basis sets "// &
934 "the normal atoms have to be used.", &
936 default_l_val=.false., &
937 lone_keyword_l_val=.true.)
941 CALL keyword_create(keyword, __location__, name=
"ANALYTIC_CONTINUATION", &
942 description=
"Defines which type of analytic continuation for the self energy is used", &
943 usage=
"ANALYTIC_CONTINUATION", &
944 enum_c_vals=
s2a(
"TWO_POLE",
"PADE"), &
946 enum_desc=
s2a(
"Use 'two-pole' model.", &
947 "Use Pade approximation."), &
953 description=
"Number of parameters for the Pade approximation "// &
954 "when using the latter for the analytic continuation of the "// &
955 "self energy. 16 parameters (corresponding to 8 poles) are "// &
956 "are recommended.", &
957 usage=
"NPARAM_PADE 16", &
962 CALL keyword_create(keyword, __location__, name=
"GAMMA_ONLY_SIGMA", &
963 variants=(/
"GAMMA"/), &
964 description=
"If true, the correlation self-energy is only computed at the Gamma point. "// &
965 "The Gamma point itself is obtained by averaging over all kpoints of the DFT mesh.", &
966 usage=
"GAMMA TRUE", &
967 default_l_val=.false., &
968 lone_keyword_l_val=.true.)
972 CALL keyword_create(keyword, __location__, name=
"UPDATE_XC_ENERGY", &
973 description=
"If true, the Hartree-Fock and RPA total energy are printed and the total energy "// &
974 "is corrected using exact exchange and the RPA correlation energy.", &
975 usage=
"UPDATE_XC_ENERGY", &
976 default_l_val=.false., &
977 lone_keyword_l_val=.true.)
981 CALL keyword_create(keyword, __location__, name=
"KPOINTS_SELF_ENERGY", &
982 description=
"Specify number of k-points for the k-point grid of the self-energy. Internally, a "// &
983 "Monkhorst-Pack grid is used. A dense k-point grid may be necessary to compute an accurate density "// &
984 "of state from GW. Large self-energy k-meshes do not cost much more computation time.", &
985 usage=
"KPOINTS_SELF_ENERGY nx ny nz", repeats=.true., &
986 n_var=3, type_of_var=
integer_t, default_i_vals=(/0, 0, 0/))
990 CALL keyword_create(keyword, __location__, name=
"REGULARIZATION_MINIMAX", &
991 description=
"Tikhonov regularization for computing weights of the Fourier transform "// &
992 "from imaginary time to imaginary frequency and vice versa. Needed for large minimax "// &
993 "grids with 20 or more points and a small range.", &
994 usage=
"REGULARIZATION_MINIMAX 1.0E-6", &
995 default_r_val=0.0_dp)
1000 description=
"Calculate the spin-orbit splitting of the eigenvalues/band structure "// &
1001 "using the spin-orbit part of the GTH pseudos parametrized in Hartwigsen, Goedecker, "// &
1002 "Hutter, Phys. Rev. B 58, 3641 (1998), Eq. 19, "// &
1003 "parameters in Table I.", &
1005 enum_c_vals=
s2a(
"NONE",
"LDA",
"PBE"), &
1007 enum_desc=
s2a(
"No SOC.", &
1008 "Use parameters from LDA (PADE) pseudopotential.", &
1009 "Use parameters from PBE pseudopotential."), &
1014 CALL keyword_create(keyword, __location__, name=
"SOC_ENERGY_WINDOW", &
1015 description=
"For perturbative SOC calculation, only "// &
1016 "take frontier levels in an energy window "// &
1017 "[E_HOMO - SOC_ENERGY_WINDOW/2 , E_LUMO + SOC_ENERGY_WINDOW/2 "// &
1018 "into account for the diagonalization of H^GW,SOC.", &
1019 usage=
"SOC_ENERGY_WINDOW 20.0_eV", &
1026 CALL create_periodic_gw_correction_section(subsection)
1031 CALL create_bse_section(subsection)
1036 CALL create_ic_section(subsection)
1046 CALL create_print_section(subsection)
1050 END SUBROUTINE create_ri_g0w0
1056 SUBROUTINE create_print_section(section)
1060 TYPE(
section_type),
POINTER :: gw_dos_section, print_key
1062 cpassert(.NOT.
ASSOCIATED(section))
1063 NULLIFY (print_key, keyword)
1064 NULLIFY (gw_dos_section, keyword)
1066 description=
"Section of possible print options specific for the GW code.", &
1067 n_keywords=0, n_subsections=2, repeats=.false.)
1070 description=
"Prints a local bandgap E_gap(r), derived from the local density of "// &
1071 "states rho(r,E). Details and formulae in the SI of the periodic GW paper (2023).", &
1073 filename=
"LOCAL_BANDGAP", &
1074 common_iter_levels=3)
1076 CALL keyword_create(keyword, __location__, name=
"ENERGY_WINDOW", &
1077 description=
"Energy window in the LDOS for searching the gap.", &
1078 usage=
"ENERGY_WINDOW 6.0", &
1084 CALL keyword_create(keyword, __location__, name=
"ENERGY_SPACING", &
1085 description=
"Energy spacing of the LDOS for searching the gap.", &
1086 usage=
"ENERGY_SPACING 0.03", &
1092 CALL keyword_create(keyword, __location__, name=
"LDOS_THRESHOLD_GAP", &
1093 description=
"Relative LDOS threshold that determines the local bandgap.", &
1094 usage=
"LDOS_THRESHOLD_GAP 0.1", &
1095 default_r_val=0.1_dp)
1100 description=
"The stride (X,Y,Z) used to write the cube file "// &
1101 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
1102 " 1 number valid for all components.", &
1103 usage=
"STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=
integer_t)
1110 CALL section_create(gw_dos_section, __location__, name=
"GW_DOS", &
1111 description=
"Section for printing the spectral function.", &
1112 n_keywords=6, n_subsections=0, repeats=.false.)
1115 description=
"Lower bound for GW-DOS in eV.", &
1116 usage=
"LOWER_BOUND -20.0", &
1123 description=
"Upper bound for GW-DOS in eV.", &
1124 usage=
"UPPER_BOUND 5.0", &
1131 description=
"Difference of two consecutive energy levels for GW-DOS.", &
1138 CALL keyword_create(keyword, __location__, name=
"MIN_LEVEL_SPECTRAL", &
1139 description=
"Lowest energy level to print the self energy to files.", &
1140 usage=
"MIN_LEVEL_SPECTRAL 3", &
1145 CALL keyword_create(keyword, __location__, name=
"MAX_LEVEL_SPECTRAL", &
1146 description=
"Highest energy level to print the self energy to files.", &
1147 usage=
"MAX_LEVEL_SPECTRAL 6", &
1152 CALL keyword_create(keyword, __location__, name=
"MIN_LEVEL_SELF_ENERGY", &
1153 description=
"Lowest energy level to print the self energy to files.", &
1154 usage=
"MIN_LEVEL_SELF_ENERGY 3", &
1159 CALL keyword_create(keyword, __location__, name=
"MAX_LEVEL_SELF_ENERGY", &
1160 description=
"Highest energy level to print the self energy to files.", &
1161 usage=
"MAX_LEVEL_SELF_ENERGY 6", &
1167 description=
"Broadening parameter for spectral function.", &
1168 usage=
"BROADENING 0.001", &
1183 SUBROUTINE create_periodic_gw_correction_section(section)
1188 cpassert(.NOT.
ASSOCIATED(section))
1189 CALL section_create(section, __location__, name=
"PERIODIC_CORRECTION", &
1190 description=
"Parameters influencing correction for periodic GW. Old method, "// &
1191 "not recommended to use", &
1192 n_keywords=12, n_subsections=1, repeats=.false.)
1197 description=
"Specify number of k-points for a single k-point grid. Internally, a "// &
1198 "Monkhorst-Pack grid is used. Typically, even numbers are chosen such that the Gamma "// &
1199 "point is excluded from the k-point mesh.", &
1200 usage=
"KPOINTS nx ny nz", repeats=.true., &
1201 n_var=3, type_of_var=
integer_t, default_i_vals=(/16, 16, 16/))
1205 CALL keyword_create(keyword, __location__, name=
"NUM_KP_GRIDS", &
1206 description=
"Number of k-point grids around the Gamma point with different resolution. "// &
1207 "E.g. for KPOINTS 4 4 4 and NUM_KP_GRIDS 3, there will be a 3x3x3 Monkhorst-Pack (MP) k-point "// &
1208 "grid for the whole Brillouin zone (excluding Gamma), another 3x3x3 MP grid with smaller "// &
1209 "spacing around Gamma (again excluding Gamma) and a very fine 4x4x4 MP grid around Gamma.", &
1210 usage=
"NUM_KP_GRIDS 5", &
1216 description=
"If the absolute value of a k-point is below EPS_KPOINT, this kpoint is "// &
1217 "neglected since the Gamma point is not included in the periodic correction.", &
1218 usage=
"EPS_KPOINT 1.0E-4", &
1219 default_r_val=1.0e-05_dp)
1223 CALL keyword_create(keyword, __location__, name=
"MO_COEFF_GAMMA", &
1224 description=
"If true, only the MO coefficients at the Gamma point are used for the periodic "// &
1225 "correction. Otherwise, the MO coeffs are computed at every k-point which is much more "// &
1226 "expensive. It should be okay to use the Gamma MO coefficients.", &
1227 usage=
"MO_COEFF_GAMMA", &
1228 default_l_val=.true., &
1229 lone_keyword_l_val=.true.)
1233 CALL keyword_create(keyword, __location__, name=
"AVERAGE_DEGENERATE_LEVELS", &
1234 variants=(/
"ADL"/), &
1235 description=
"If true, the correlation self-energy of degenerate levels is averaged.", &
1236 usage=
"AVERAGE_DEGENERATE_LEVELS", &
1237 default_l_val=.true., &
1238 lone_keyword_l_val=.true.)
1242 CALL keyword_create(keyword, __location__, name=
"EPS_EIGENVAL", &
1243 description=
"Threshold for considering levels as degenerate. Unit: Hartree.", &
1244 usage=
"EPS_EIGENVAL 1.0E-5", &
1245 default_r_val=2.0e-04_dp)
1249 CALL keyword_create(keyword, __location__, name=
"EXTRAPOLATE_KPOINTS", &
1250 variants=(/
"EXTRAPOLATE"/), &
1251 description=
"If true, extrapolates the k-point mesh. Only working if k-point mesh numbers are "// &
1252 "divisible by 4, e.g. 8x8x8 or 12x12x12 is recommended.", &
1253 usage=
"EXTRAPOLATE_KPOINTS FALSE", &
1254 default_l_val=.true., &
1255 lone_keyword_l_val=.true.)
1259 CALL keyword_create(keyword, __location__, name=
"DO_AUX_BAS_GW", &
1260 description=
"If true, use a different basis for the periodic correction. This can be necessary "// &
1261 "in case a diffused basis is used for GW to converge the HOMO-LUMO gap. In this case, "// &
1262 "numerical problems may occur due to diffuse functions in the basis. This keyword only works if "// &
1263 "AUX_GW <basis set> is specified in the kind section for every atom kind.", &
1264 usage=
"DO_AUX_BAS_GW TRUE", &
1265 default_l_val=.false., &
1266 lone_keyword_l_val=.true.)
1270 CALL keyword_create(keyword, __location__, name=
"FRACTION_AUX_MOS", &
1271 description=
"Fraction how many MOs are used in the auxiliary basis.", &
1272 usage=
"FRACTION_AUX_MOS 0.6", &
1273 default_r_val=0.5_dp)
1277 CALL keyword_create(keyword, __location__, name=
"NUM_OMEGA_POINTS", &
1278 description=
"Number of Clenshaw-Curtis integration points for the periodic correction in cubic- "// &
1279 "scaling GW. This variable is a dummy variable for canonical N^4 GW calculations.", &
1280 usage=
"NUM_OMEGA_POINTS 200", &
1291 SUBROUTINE create_bse_section(section)
1297 cpassert(.NOT.
ASSOCIATED(section))
1299 description=
"Parameters for a calculation solving the Bethe-Salpeter equation "// &
1300 "(BSE) for electronic excitations. The full BSE "// &
1301 "$\left( \begin{array}{cc}A & B\\B & A\end{array} \right)$ "// &
1302 "$\left( \begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array} \right) = "// &
1303 "\Omega^{(n)}\left(\begin{array}{cc}1&0\\0&-1\end{array}\right)$ "// &
1304 "$\left(\begin{array}{cc}\mathbf{X}^{(n)}\\\mathbf{Y}^{(n)}\end{array}\right)$ "// &
1305 "enables, for example, the computation of electronic excitation energies $\Omega^{(n)}$ "// &
1306 "as well as optical properties. The BSE can be solved by diagonalizing "// &
1307 "the full ABBA-matrix or by setting B=0, i.e. within the Tamm-Dancoff approximation (TDA). "// &
1308 "Preliminary reference: Eq. (35) in PRB 92, 045209 (2015); http://dx.doi.org/10.1103/PhysRevB.92.045209", &
1309 n_keywords=8, n_subsections=3, repeats=.false.)
1313 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
1314 description=
"Activates BSE calculations.", &
1315 usage=
"&BSE .TRUE.", &
1316 default_l_val=.false., lone_keyword_l_val=.true.)
1321 description=
"Choose between calculation of singlet or triplet excitation (cf. given Reference above).", &
1322 usage=
"SPIN_CONFIG TRIPLET", &
1323 enum_c_vals=
s2a(
"SINGLET",
"TRIPLET"), &
1325 enum_desc=
s2a(
"Computes singlet excitations.", &
1326 "Computes triplet excitations."), &
1331 CALL keyword_create(keyword, __location__, name=
"BSE_DIAG_METHOD", &
1332 description=
"Method for BSE calculations. "// &
1333 "Choose between full or iterative diagonalization.", &
1334 usage=
"BSE_DIAG_METHOD FULLDIAG", &
1335 enum_c_vals=
s2a(
"FULLDIAG",
"ITERDIAG"), &
1337 enum_desc=
s2a(
"Fully diagonalizes the BSE matrices within the chosen level of approximation.", &
1338 "Iterative diagonalization has not been implemented yet."), &
1344 description=
"Level of approximation applied to BSE calculations. "// &
1345 "Choose between Tamm Dancoff approximation (TDA) and/or diagonalization of the full ABBA-matrix.", &
1347 enum_c_vals=
s2a(
"ON",
"OFF",
"TDA+ABBA"), &
1349 enum_desc=
s2a(
"The TDA is applied, i.e. B=0.", &
1350 "The ABBA-matrix is diagonalized, i.e. the TDA is not applied.", &
1351 "The BSE is solved within the TDA (B=0) as well as for the full ABBA-matrix."), &
1356 CALL keyword_create(keyword, __location__, name=
"ENERGY_CUTOFF_OCC", &
1357 description=
"Remove all orbitals with indices i,j from A_ia,jb and B_ia,jb with energy difference "// &
1358 "to HOMO level larger than the given energy cutoff, i.e. "// &
1359 "$\varepsilon_i\in[\varepsilon_{i=\text{HOMO}}^{GW}-E_\text{cut}^\text{occ},\varepsilon_{i=\text{HOMO}}^{GW}]$. "// &
1360 "Can be used to accelerate runtime and reduce memory consumption.", &
1361 usage=
"ENERGY_CUTOFF_OCC 10.0", unit_str=
"eV", &
1362 type_of_var=
real_t, default_r_val=-1.0_dp)
1366 CALL keyword_create(keyword, __location__, name=
"ENERGY_CUTOFF_EMPTY", &
1367 description=
"Remove all orbitals with indices a,b from A_ia,jb and B_ia,jb with energy difference "// &
1368 "to LUMO level larger than the given energy cutoff, i.e. "// &
1369 "$\varepsilon_a\in[\varepsilon_{a=\text{LUMO}}^{GW},\varepsilon_{a=\text{LUMO}}^{GW}+E_\text{cut}^\text{empty}]$. "// &
1370 "Can be used to accelerate runtime and reduce memory consumption.", &
1371 usage=
"ENERGY_CUTOFF_EMPTY 10.0", unit_str=
"eV", &
1372 type_of_var=
real_t, default_r_val=-1.0_dp)
1376 CALL keyword_create(keyword, __location__, name=
"BSE_DEBUG_PRINT", &
1377 description=
"Activates debug print statements in the BSE calculation.", &
1378 usage=
"BSE_DEBUG_PRINT .TRUE.", &
1379 default_l_val=.false., lone_keyword_l_val=.true.)
1383 CALL keyword_create(keyword, __location__, name=
"NUM_PRINT_EXC", &
1384 description=
"Number of printed excitation levels with respective "// &
1385 "energies and oscillator strengths. Does not affect computation time.", &
1386 usage=
"NUM_PRINT_EXC 25", &
1391 CALL keyword_create(keyword, __location__, name=
"NUM_PRINT_EXC_DESCR", &
1392 description=
"Number of excitation levels for which the exciton "// &
1393 "descriptors are computed. Negative or too large "// &
1394 "NUM_PRINT_EXC_DESCR defaults to NUM_PRINT_EXC.", &
1395 usage=
"NUM_PRINT_EXC_DESCR 5", &
1400 CALL keyword_create(keyword, __location__, name=
"PRINT_DIRECTIONAL_EXC_DESCR", &
1401 description=
"Activates printing of exciton descriptors per direction.", &
1402 usage=
"PRINT_DIRECTIONAL_EXC_DESCR .TRUE.", &
1403 default_l_val=.false., lone_keyword_l_val=.true.)
1408 description=
"Threshold for printing contributions of singleparticle "// &
1409 "transitions, i.e. elements of the eigenvectors $X_{ia}^{(n)}$ and $Y_{ia}^{(n)}$.", &
1410 usage=
"EPS_X 0.1", &
1411 type_of_var=
real_t, default_r_val=0.1_dp)
1415 CALL keyword_create(keyword, __location__, name=
"USE_KS_ENERGIES", &
1416 description=
"Uses KS energies instead of GW quasiparticle energies.", &
1417 usage=
"USE_KS_ENERGIES .TRUE.", &
1418 default_l_val=.false., lone_keyword_l_val=.true.)
1422 NULLIFY (subsection)
1423 CALL create_bse_screening_section(subsection)
1427 NULLIFY (subsection)
1428 CALL create_bse_iterat_section(subsection)
1432 NULLIFY (subsection)
1433 CALL create_bse_spectrum_section(subsection)
1437 NULLIFY (subsection)
1438 CALL create_bse_nto_section(subsection)
1444 SUBROUTINE create_bse_screening_section(section)
1449 cpassert(.NOT.
ASSOCIATED(section))
1451 CALL section_create(section, __location__, name=
"SCREENING_IN_W", &
1452 description=
"Screening $\epsilon$ applied to $W(\omega=0)=\epsilon^{-1}(\omega=0) v $ "// &
1453 "in the BSE calculation. Besides default BSE, i.e. $W_0$ (screening with DFT energies), "// &
1454 "a fixed $\alpha = \epsilon^{-1}(\omega)$ can be applied, which is similar to the mixing "// &
1455 "parameter for hybrid functionals in LR-TDDFT. In addition, the keywords TDHF "// &
1456 "(no screening - $\alpha = 1$) and RPA (infinite screening - $\alpha = 0$) can be applied.", &
1457 n_keywords=2, n_subsections=0, repeats=.false.)
1462 keyword, __location__, name=
"_SECTION_PARAMETERS_", &
1463 description=
"Shortcut for the most common functional combinations.", &
1464 usage=
"&xc_functional BLYP", &
1465 enum_c_vals=
s2a(
"W_0",
"TDHF",
"RPA",
"ALPHA"), &
1467 enum_desc=
s2a(
"The Coulomb interaction is screened by applying DFT energies "// &
1468 "$\varepsilon_p^{DFT}$, which is typically used for GW-BSE and "// &
1469 "often labeled as $W_0$.", &
1470 "The Coulomb interaction is not screened, i.e. $W_{pq,rs}(\omega=0) "// &
1471 "\rightarrow v_{pq,rs}$ enters.", &
1472 "Infinite screening is applied, i.e. $W_{pq,rs}(\omega=0) \rightarrow 0$.", &
1473 "Arbitrary screening parameter. Specify within section."), &
1480 description=
"Screening parameter similar to the mixing in hybrid functionals used in TDDFT. "// &
1481 "$\alpha$ mimicks the screening $\epsilon^{-1}(\omega)$ and enforces $W = \alpha v$ "// &
1482 "in the BSE calculation.", &
1483 usage=
"ALPHA 0.25", &
1484 type_of_var=
real_t, default_r_val=-1.00_dp)
1488 END SUBROUTINE create_bse_screening_section
1490 SUBROUTINE create_bse_nto_section(print_key)
1495 cpassert(.NOT.
ASSOCIATED(print_key))
1498 description=
"Perform a natural transition orbital analysis, i.e. the transition density matrix "// &
1499 "$T^{(n)}=\left( \begin{array}{cc}0& {X}^{(n)}\\ \left({Y}^{(n)} \right)^T & 0\end{array} \right)$ "// &
1500 "is decomposed into its singular values "// &
1501 "$T^{(n)} = {U}^{(n)} {\Lambda^{(n)}} \left({V}^{(n)}\right)^T$ "// &
1502 "in order to compute the NTO pairs "// &
1503 "$\phi_I^{(n)}(\mathbf{r}_e) = \sum_{p=1}^{N_b} \varphi_p(\mathbf{r}_e) V_{p,I}^{(n)}$ for the electron and "// &
1504 "$\chi_I^{(n)}(\mathbf{r}_h) = \sum_{q=1}^{N_b} \varphi_q(\mathbf{r}_h) U_{q,I}^{(n)}$ for the hole.", &
1506 filename=
"BSE-NTO_ANALYSIS")
1510 CALL keyword_create(keyword, __location__, name=
"EPS_NTO_EIGVAL", &
1511 description=
"Threshold for NTO eigenvalues, i.e. only "// &
1512 "${\left(\lambda_I^{(n)}\right)}^2$ > EPS_NTO_EIGVAL are considered.", &
1513 usage=
"EPS_NTO_EIGVAL 0.01", &
1516 default_r_val=0.01_dp)
1521 description=
"Threshold of oscillator strengths $f^{(n)}$ for an excitation level. "// &
1522 "In case, the excitation level n has a smaller oscillator strength, the "// &
1523 "NTOs for this excitation level are not printed.", &
1524 usage=
"EPS_OSC_STR 0.01", &
1527 default_r_val=-1.0_dp)
1531 CALL keyword_create(keyword, __location__, name=
"NUM_PRINT_EXC_NTOS", &
1532 description=
"Number of excitation level $n$ up to which NTOs are printed. "// &
1533 "By default, this is set to NUM_PRINT_EXC. Negative or too large "// &
1534 "NUM_PRINT_EXC_NTOS defaults to NUM_PRINT_EXC.", &
1535 usage=
"NUM_PRINT_EXC_NTOS 5", &
1543 description=
"Specifies a list of excitation levels $n$ for which NTOs are printed. "// &
1544 "Overrides NUM_PRINT_EXC_NTOS.", &
1545 usage=
"STATE_LIST {integer} {integer} .. {integer}", &
1551 description=
"Print NTOs on Cube Files", &
1552 usage=
"CUBE_FILES {logical}", repeats=.false., n_var=1, &
1553 default_l_val=.true., lone_keyword_l_val=.true., type_of_var=
logical_t)
1558 description=
"The stride (X,Y,Z) used to write the cube file "// &
1559 "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// &
1560 " 1 number valid for all components.", &
1561 usage=
"STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=
integer_t)
1566 description=
"append the cube files when they already exist", &
1567 default_l_val=.false., lone_keyword_l_val=.true.)
1571 END SUBROUTINE create_bse_nto_section
1573 SUBROUTINE create_bse_spectrum_section(section)
1578 cpassert(.NOT.
ASSOCIATED(section))
1579 CALL section_create(section, __location__, name=
"BSE_SPECTRUM", &
1580 description=
"Parameters influencing the output of the optical absorption spectrum, i.e. "// &
1581 "the dynamical dipole polarizability tensor $\alpha_{\mu,\mu'}(\omega)$ "// &
1582 "($\mu,\mu'\in\{x,y,z\}$), obtained from a BSE calculation, which is defined as "// &
1583 "$ \alpha_{\mu,\mu'}(\omega) = \sum_n \frac{2 E^{(n)} d^{(n)}_{\mu} d^{(n)}_{\mu'}} "// &
1584 "{(\omega+i\eta)^2-\left(\Omega^{(n)}\right)^2} $. "// &
1585 "The printed file will contain the specified frequency range $\omega$ and the "// &
1586 "corresponding imaginary part of the average $\bar{\alpha}(\omega)=\frac{1}{3}\mathrm{Tr} "// &
1587 "\left[ \alpha_{\mu,\mu'}(\omega)\right]$ as well as of the elements of $\alpha_{\mu,\mu'}(\omega)$.", &
1588 n_keywords=9, n_subsections=0, repeats=.false.)
1592 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
1593 description=
"Activates printing of optical absorption spectrum from the BSE calculation.", &
1594 usage=
"&BSE .TRUE.", &
1595 default_l_val=.false., lone_keyword_l_val=.true.)
1599 CALL keyword_create(keyword, __location__, name=
"FREQUENCY_STEP_SIZE", &
1600 description=
"Step size of frequencies for the optical absorption spectrum.", &
1601 usage=
"FREQUENCY_STEP_SIZE 0.1", unit_str=
"eV", &
1607 CALL keyword_create(keyword, __location__, name=
"FREQUENCY_STARTING_POINT", &
1608 description=
"First frequency to print in the optical absorption spectrum.", &
1609 usage=
"FREQUENCY_STARTING_POINT 0", unit_str=
"eV", &
1610 type_of_var=
real_t, default_r_val=0.0_dp)
1614 CALL keyword_create(keyword, __location__, name=
"FREQUENCY_END_POINT", &
1615 description=
"Last frequency to print in the optical absorption spectrum.", &
1616 usage=
"FREQUENCY_END_POINT 0", unit_str=
"eV", &
1623 description=
"List of broadening of the peaks in the optical absorption spectrum.", &
1624 usage=
"ETA_LIST 0.01 ...", unit_str=
"eV", &
1626 type_of_var=
real_t, n_var=-1)
1636 SUBROUTINE create_bse_iterat_section(section)
1641 cpassert(.NOT.
ASSOCIATED(section))
1643 description=
"Parameters influencing the iterative Bethe-Salpeter calculation. "// &
1644 "The iterative solver has not been fully implemented yet.", &
1645 n_keywords=9, n_subsections=0, repeats=.false.)
1649 CALL keyword_create(keyword, __location__, name=
"DAVIDSON_ABORT_COND", &
1650 description=
"Desired abortion condition for Davidson solver", &
1651 usage=
"DAVIDSON_ABORT_COND OR", &
1652 enum_c_vals=
s2a(
"EN",
"RES",
"OR"), &
1654 enum_desc=
s2a(
"Uses energy threshold for successfully exiting solver.", &
1655 "Uses residual threshold for successfully exiting solver.", &
1656 "Uses either energy or residual threshold for successfully exiting solver."), &
1662 description=
"Number of lowest excitation energies to be computed.", &
1663 usage=
"NUM_EXC_EN 3", &
1668 CALL keyword_create(keyword, __location__, name=
"NUM_ADD_START_Z_SPACE", &
1669 description=
"Determines the initial dimension of the subspace as "// &
1670 "dim = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)", &
1671 usage=
"NUM_ADD_START_Z_SPACE 1", &
1676 CALL keyword_create(keyword, __location__, name=
"FAC_MAX_Z_SPACE", &
1677 description=
"Factor to determine maximum dimension of the Davidson subspace. "// &
1678 "dimension = (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)*FAC_MAX_Z_SPACE", &
1679 usage=
"FAC_MAX_Z_SPACE 5", &
1685 description=
"Number of new t vectors added. "// &
1686 "Must be smaller/equals (NUM_EXC_EN+NUM_ADD_START_Z_SPACE)", &
1687 usage=
"NUM_NEW_T 4", &
1693 description=
"Threshold for stopping the iteration for computing the transition energies. "// &
1694 "If the residuals inside the Davidson space change by less than EPS_RES (in eV), the iteration "// &
1696 usage=
"EPS_RES 0.001", unit_str=
"eV", &
1697 type_of_var=
real_t, default_r_val=0.001_dp)
1702 description=
"Threshold for stopping the iteration for computing the transition energies. "// &
1703 "If the desired excitation energies change by less than EPS_EXC_EN (in eV), the iteration "// &
1705 usage=
"EPS_EXC_EN 0.001", unit_str=
"eV", &
1706 type_of_var=
real_t, default_r_val=0.001_dp)
1710 CALL keyword_create(keyword, __location__, name=
"NUM_DAVIDSON_ITER", &
1711 description=
"Maximum number of iterations for determining the transition energies.", &
1712 usage=
"NUM_DAVIDSON_ITER 100", &
1717 CALL keyword_create(keyword, __location__, name=
"Z_SPACE_ENERGY_CUTOFF", &
1718 description=
"Cutoff (in eV) for maximal energy difference entering the A matrix. "// &
1719 "Per default and for negative values, there is no cutoff applied.", &
1720 usage=
"Z_SPACE_ENERGY_CUTOFF 60", unit_str=
"eV", &
1721 type_of_var=
real_t, default_r_val=-1.0_dp)
1730 SUBROUTINE create_ic_section(section)
1735 cpassert(.NOT.
ASSOCIATED(section))
1737 description=
"Parameters influencing the image charge correction. "// &
1738 "The image plane is always an xy plane, so adjust the molecule according "// &
1740 n_keywords=3, n_subsections=1, repeats=.false.)
1744 CALL keyword_create(keyword, __location__, name=
"PRINT_IC_LIST", &
1745 description=
"If true, the image charge correction values are printed in a list, "// &
1746 "such that it can be used as input for a subsequent evGW calculation.", &
1747 usage=
"PRINT_IC_LIST .TRUE.", &
1748 default_l_val=.false., &
1749 lone_keyword_l_val=.true.)
1754 description=
"Threshold where molecule and image molecule have to coincide. ", &
1755 usage=
"EPS_DIST 0.1", unit_str=
"angstrom", &
1756 type_of_var=
real_t, default_r_val=3.0e-02_dp, repeats=.false.)
1766 SUBROUTINE create_low_scaling(section)
1772 cpassert(.NOT.
ASSOCIATED(section))
1774 section, __location__, name=
"LOW_SCALING", &
1775 description=
"Cubic scaling RI-RPA, GW and Laplace-SOS-MP2 method using the imaginary time formalism. "// &
1776 "EPS_GRID in WFC_GPW section controls accuracy / req. memory for 3-center integrals. "// &
1777 "SORT_BASIS EXP should be specified in DFT section.", &
1778 n_keywords=12, n_subsections=2, repeats=.false., &
1782 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
1783 description=
"Activates cubic-scaling RPA, GW and Laplace-SOS-MP2 calculations.", &
1784 usage=
"&LOW_SCALING .TRUE.", &
1785 default_l_val=.false., lone_keyword_l_val=.true.)
1790 description=
"Reduces memory for sparse tensor contractions by this factor. "// &
1791 "A high value leads to some loss of performance. "// &
1792 "This memory reduction factor applies to storage of the tensors 'M occ' / 'M virt' "// &
1793 "but does not reduce storage of '3c ints'.", &
1794 usage=
"MEMORY_CUT 16", &
1800 description=
"Decide whether to print memory info on the sparse matrices.", &
1801 usage=
"MEMORY_INFO", &
1802 default_l_val=.false., &
1803 lone_keyword_l_val=.true.)
1808 keyword, __location__, name=
"EPS_FILTER", &
1809 description=
"Determines a threshold for the DBCSR based multiply. "// &
1810 "Normally, this EPS_FILTER determines accuracy and timing of low-scaling RPA and GW calculations.", &
1811 usage=
"EPS_FILTER 1.0E-10 ", type_of_var=
real_t, &
1812 default_r_val=1.0e-9_dp)
1817 keyword, __location__, name=
"EPS_FILTER_FACTOR", &
1818 description=
"Multiply EPS_FILTER with this factor to determine filter epsilon "// &
1819 "for DBCSR based multiply P(it)=(Mocc(it))^T*Mvirt(it) "// &
1820 "Default should be kept.", &
1822 default_r_val=10.0_dp)
1827 keyword, __location__, &
1828 name=
"EPS_STORAGE_SCALING", &
1829 variants=(/
"EPS_STORAGE"/), &
1830 description=
"Scaling factor to scale EPS_FILTER. Storage threshold for compression "// &
1831 "will be EPS_FILTER*EPS_STORAGE_SCALING.", &
1832 default_r_val=1.0e-3_dp)
1837 keyword, __location__, &
1838 name=
"DO_KPOINTS", &
1839 description=
"Besides in DFT, this keyword has to be switched on if one wants to do kpoints in. "// &
1841 usage=
"DO_KPOINTS", &
1842 default_l_val=.false., &
1843 lone_keyword_l_val=.true.)
1848 keyword, __location__, name=
"KPOINTS", &
1849 description=
"Keyword activates periodic, low-scaling GW calculations (&LOW_SCALING section also needed). "// &
1850 "For periodic calculations, kpoints are used for the density response, the "// &
1851 "Coulomb interaction and the screened Coulomb interaction. For 2d periodic systems, e.g. xz "// &
1852 "periodicity, please also specify KPOINTS, e.g. N_x 1 N_z.", &
1853 usage=
"KPOINTS N_x N_y N_z", &
1854 n_var=3, type_of_var=
integer_t, default_i_vals=(/0, 0, 0/))
1859 keyword, __location__, &
1860 name=
"KPOINT_WEIGHTS_W", &
1861 description=
"For kpoints in low-scaling GW, a Monkhorst-Pack mesh is used. The screened Coulomb "// &
1862 "interaction W(k) needs special care near the Gamma point (e.g. in 3d, W(k) diverges at the "// &
1863 "Gamma point with W(k) ~ k^alpha). KPOINT_WEIGHTS_W decides how the weights of the "// &
1864 "Monkhorst-Pack mesh are chosen to compute W(R) = int_BZ W(k) exp(ikR) dk (BZ=Brllouin zone). ", &
1865 usage=
"KPOINT_WEIGHTS_W AUTO", &
1866 enum_c_vals=
s2a(
"TAILORED",
"AUTO",
"UNIFORM"), &
1868 enum_desc=
s2a(
"Choose k-point integration weights such that the function f(k)=k^alpha is "// &
1869 "exactly integrated. alpha is specified using EXPONENT_TAILORED_WEIGHTS.", &
1870 "As 'TAILORED', but alpha is chosen automatically according to dimensionality "// &
1871 "(3D: alpha = -2 for 3D, 2D: alpha = -1 for exchange self-energy, uniform "// &
1872 "weights for correlation self-energy).", &
1873 "Choose the same weight for every k-point (original Monkhorst-Pack method)."), &
1879 keyword, __location__, &
1880 name=
"EXPONENT_TAILORED_WEIGHTS", &
1881 description=
"Gives the exponent of exactly integrated function in case 'KPOINT_WEIGHTS_W "// &
1882 "TAILORED' is chosen.", &
1883 usage=
"EXPONENT_TAILORED_WEIGHTS -2", &
1884 default_r_val=-2.0_dp)
1889 keyword, __location__, &
1890 name=
"REGULARIZATION_RI", &
1891 description=
"Parameter to reduce the expansion coefficients in RI for periodic GW. Larger parameter "// &
1892 "means smaller expansion coefficients that leads to a more stable calculation at the price "// &
1893 "of a slightly worse RI approximation. In case the parameter 0.0 is chosen, ordinary RI is used.", &
1894 usage=
"REGULARIZATION_RI 1.0E-4", &
1895 default_r_val=0.0_dp)
1900 keyword, __location__, &
1901 name=
"EPS_EIGVAL_S", &
1902 description=
"Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
1903 "eigenvectors and eigenvalues of S_PQ(k) that are smaller than EPS_EIGVAL_S. ", &
1904 usage=
"EPS_EIGVAL_S 1.0E-3", &
1905 default_r_val=0.0_dp)
1910 keyword, __location__, &
1911 name=
"EPS_EIGVAL_S_GAMMA", &
1912 description=
"Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// &
1913 "eigenvectors and eigenvalues of M_PQ(k=0) that are smaller than EPS_EIGVAL_S. ", &
1914 usage=
"EPS_EIGVAL_S_GAMMA 1.0E-3", &
1915 default_r_val=0.0_dp)
1920 keyword, __location__, &
1921 name=
"MAKE_CHI_POS_DEFINITE", &
1922 description=
"If true, makes eigenvalue decomposition of chi(iw,k) and removes negative "// &
1923 "eigenvalues. May increase computational cost significantly. Only recommended to try in case "// &
1924 "Cholesky decomposition of epsilon(iw,k) fails.", &
1925 usage=
"MAKE_CHI_POS_DEFINITE", &
1926 default_l_val=.true., &
1927 lone_keyword_l_val=.true.)
1932 keyword, __location__, &
1933 name=
"MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
1934 description=
"If true, makes eigenvalue decomposition of S_mu,nu(k) and removes negative "// &
1935 "eigenvalues. Slightly increases computational cost. Only recommended to try in case "// &
1936 "Cholesky decomposition of S_mu,nu(k) fails (error message: Cholesky decompose failed: "// &
1937 "matrix is not positive definite or ill-conditioned; when calling create_kp_and_calc_kp_orbitals).", &
1938 usage=
"MAKE_OVERLAP_MAT_AO_POS_DEFINITE", &
1939 default_l_val=.false., &
1940 lone_keyword_l_val=.true.)
1945 keyword, __location__, &
1946 name=
"DO_EXTRAPOLATE_KPOINTS", &
1947 description=
"If true, use a larger k-mesh to extrapolate the k-point integration of W. "// &
1948 "For example, in 2D, when using KPOINTS 4 4 1, an additional 6x6x1 mesh will be used to "// &
1949 "extrapolate the k-point integration of W with N_k^-0.5, where Nk is the number of k-points.", &
1950 usage=
"DO_EXTRAPOLATE_KPOINTS FALSE", &
1951 default_l_val=.true., &
1952 lone_keyword_l_val=.true.)
1957 keyword, __location__, &
1958 name=
"TRUNC_COULOMB_RI_X", &
1959 description=
"If true, use the truncated Coulomb operator for the exchange-self-energy in "// &
1961 usage=
"TRUNC_COULOMB_RI_X", &
1962 default_l_val=.true., &
1963 lone_keyword_l_val=.true.)
1968 keyword, __location__, &
1969 name=
"REL_CUTOFF_TRUNC_COULOMB_RI_X", &
1970 description=
"Only active in case TRUNC_COULOMB_RI_X = True. Normally, relative cutoff = 0.5 is "// &
1971 "good choice; still needs to be evaluated for RI schemes. ", &
1972 usage=
"REL_CUTOFF_TRUNC_COULOMB_RI_X 0.3", &
1973 default_r_val=0.5_dp)
1978 keyword, __location__, &
1979 name=
"KEEP_QUADRATURE", &
1980 variants=
s2a(
"KEEP_WEIGHTS",
"KEEP_QUAD",
"KEEP_WEIGHT"), &
1981 description=
"Keep the Laplace quadrature defined at the first energy evaluations throughout "// &
1982 "the run. Allows to have consistent force evaluations.", &
1983 usage=
"KEEP_QUADRATURE", &
1984 default_l_val=.true., &
1985 lone_keyword_l_val=.true.)
1990 keyword, __location__, &
1991 name=
"K_MESH_G_FACTOR", &
1992 description=
"The k-mesh for the Green's function can be chosen to be larger than the k-mesh for "// &
1993 "W (without much higher computational cost). The factor given here multiplies the mesh for W to obtain "// &
1994 "the k-mesh for G. Example: factor 4, k-mesh for W: 4x4x1 -> k-mesh for G: 16x16x1 (z-dir. is "// &
2001 keyword, __location__, &
2002 name=
"MIN_BLOCK_SIZE", &
2003 description=
"Minimum tensor block size. Adjusting this value may have minor effect on "// &
2004 "performance but default should be good enough.", &
2010 keyword, __location__, &
2011 name=
"MIN_BLOCK_SIZE_MO", &
2012 description=
"Tensor block size for MOs. Only relevant for GW calculations. "// &
2013 "The memory consumption of GW scales as O(MIN_BLOCK_SIZE_MO). It is recommended to "// &
2014 "set this parameter to a smaller number if GW runs out of memory. "// &
2015 "Otherwise the default should not be changed.", &
2020 NULLIFY (subsection)
2021 CALL create_low_scaling_cphf(subsection)
2031 SUBROUTINE create_wfc_gpw(section)
2036 cpassert(.NOT.
ASSOCIATED(section))
2038 description=
"Parameters for the GPW approach in Wavefunction-based Correlation methods", &
2039 n_keywords=5, n_subsections=0, repeats=.false.)
2043 description=
"Determines a threshold for the GPW based integration", &
2044 usage=
"EPS_GRID 1.0E-9 ", type_of_var=
real_t, &
2045 default_r_val=1.0e-8_dp)
2050 keyword, __location__, name=
"EPS_FILTER", &
2051 description=
"Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID). "// &
2052 "Normally, this EPS_FILTER determines accuracy and timing of cubic-scaling RPA calculation.", &
2053 usage=
"EPS_FILTER 1.0E-10 ", type_of_var=
real_t, &
2054 default_r_val=1.0e-9_dp)
2059 description=
"The cutoff of the finest grid level in the MP2 gpw integration.", &
2060 usage=
"CUTOFF 300", type_of_var=
real_t, &
2061 default_r_val=300.0_dp)
2066 variants=(/
"RELATIVE_CUTOFF"/), &
2067 description=
"Determines the grid at which a Gaussian is mapped.", &
2068 usage=
"REL_CUTOFF 50", type_of_var=
real_t, &
2069 default_r_val=50.0_dp)
2074 variants=(/
"IOLEVEL"/), &
2075 description=
"How much output is written by the individual groups.", &
2076 usage=
"PRINT_LEVEL HIGH", &
2078 s2a(
"SILENT",
"LOW",
"MEDIUM",
"HIGH",
"DEBUG"), &
2079 enum_desc=
s2a(
"Almost no output", &
2080 "Little output",
"Quite some output",
"Lots of output", &
2081 "Everything is written out, useful for debugging purposes only"), &
2088 keyword, __location__, name=
"EPS_PGF_ORB_S", &
2089 description=
"Screening for overlap matrix in RI. Usually, it is best to choose this parameter "// &
2090 "to be very small since the inversion of overlap matrix might be ill-conditioned.", &
2091 usage=
"EPS_PGF_ORB_S 1.0E-10 ", type_of_var=
real_t, &
2092 default_r_val=1.0e-10_dp)
2096 END SUBROUTINE create_wfc_gpw
2102 SUBROUTINE create_cphf(section)
2107 cpassert(.NOT.
ASSOCIATED(section))
2109 section, __location__, name=
"CPHF", &
2110 description=
"Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.", &
2111 n_keywords=2, n_subsections=0, repeats=.false., &
2117 variants=(/
"MAX_NUM_ITER"/), &
2118 description=
"Maximum number of iterations allowed for the solution of the Z-vector equations.", &
2119 usage=
"MAX_ITER 50", &
2124 CALL keyword_create(keyword, __location__, name=
"RESTART_EVERY", &
2125 description=
"Restart iteration every given number of steps.", &
2126 usage=
"RESTART_EVERY 5", &
2131 CALL keyword_create(keyword, __location__, name=
"SOLVER_METHOD", &
2132 description=
"Chose solver of the z-vector equations.", &
2133 usage=
"SOLVER_METHOD POPLE", enum_c_vals= &
2134 s2a(
"POPLE",
"CG",
"RICHARDSON",
"SD"), &
2135 enum_desc=
s2a(
"Pople's method (Default).", &
2136 "Conjugated gradient method (equivalent to Pople).", &
2137 "Richardson iteration", &
2138 "Steepest Descent iteration"), &
2145 description=
"Convergence threshold for the solution of the Z-vector equations. "// &
2146 "The Z-vector equations have the form of a linear system of equations Ax=b, "// &
2147 "convergence is achieved when |Ax-b|<=EPS_CONV.", &
2148 usage=
"EPS_CONV 1.0E-6", type_of_var=
real_t, &
2149 default_r_val=1.0e-4_dp)
2153 CALL keyword_create(keyword, __location__, name=
"SCALE_STEP_SIZE", &
2154 description=
"Scaling factor of each step.", &
2155 usage=
"SCALE_STEP_SIZE 1.0", &
2156 default_r_val=1.0_dp)
2160 CALL keyword_create(keyword, __location__, name=
"ENFORCE_DECREASE", &
2161 description=
"Restarts if residual does not decrease.", &
2162 usage=
"ENFORCE_DECREASE T", &
2163 lone_keyword_l_val=.true., &
2164 default_l_val=.false.)
2168 CALL keyword_create(keyword, __location__, name=
"DO_POLAK_RIBIERE", &
2169 description=
"Use a Polak-Ribiere update of the search vector in CG instead of the Fletcher "// &
2170 "Reeves update. Improves the convergence with modified step sizes. "// &
2171 "Ignored with other methods than CG.", &
2172 usage=
"DO_POLAK_RIBIERE T", &
2173 lone_keyword_l_val=.true., &
2174 default_l_val=.false.)
2178 CALL keyword_create(keyword, __location__, name=
"RECALC_RESIDUAL", &
2179 description=
"Recalculates residual in every step.", &
2180 usage=
"RECALC_RESIDUAL T", &
2181 lone_keyword_l_val=.true., &
2182 default_l_val=.false.)
2186 END SUBROUTINE create_cphf
2192 SUBROUTINE create_low_scaling_cphf(section)
2199 cpassert(.NOT.
ASSOCIATED(section))
2201 description=
"Parameters influencing the solution of the Z-vector equations "// &
2202 "in low-scaling Laplace-SOS-MP2 gradients calculations.", &
2203 n_keywords=5, n_subsections=0, repeats=.false.)
2206 description=
"Target accuracy for Z-vector euation solution.", &
2207 usage=
"EPS_CONV 1.e-6", default_r_val=1.e-6_dp)
2212 description=
"Maximum number of conjugate gradient iteration to be performed for one optimization.", &
2213 usage=
"MAX_ITER 200", default_i_val=50)
2218 keyword, __location__, name=
"PRECONDITIONER", &
2219 description=
"Type of preconditioner to be used with all minimization schemes. "// &
2220 "They differ in effectiveness, cost of construction, cost of application. "// &
2221 "Properly preconditioned minimization can be orders of magnitude faster than doing nothing.", &
2222 usage=
"PRECONDITIONER FULL_ALL", &
2224 enum_c_vals=
s2a(
"FULL_ALL",
"FULL_SINGLE_INVERSE",
"FULL_SINGLE",
"FULL_KINETIC",
"FULL_S_INVERSE", &
2226 enum_desc=
s2a(
"Most effective state selective preconditioner based on diagonalization, "// &
2227 "requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. "// &
2228 "This preconditioner is recommended for almost all systems, except very large systems where "// &
2229 "make_preconditioner would dominate the total computational cost.", &
2230 "Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency "// &
2231 "but cheaper to construct, "// &
2232 "might be somewhat less robust. Recommended for large systems.", &
2233 "Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. ", &
2234 "Cholesky inversion of S and T, fast construction, robust, and relatively good, "// &
2235 "use for very large systems.", &
2236 "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", &
2237 "skip preconditioning"), &
2244 description=
"Energy gap estimate [a.u.] for preconditioning", &
2245 usage=
"ENERGY_GAP 0.1", &
2246 default_r_val=0.2_dp)
2250 END SUBROUTINE create_low_scaling_cphf
2256 SUBROUTINE create_mp2_potential(section)
2261 cpassert(.NOT.
ASSOCIATED(section))
2262 CALL section_create(section, __location__, name=
"INTERACTION_POTENTIAL", &
2263 description=
"Parameters the interaction potential in computing the biel integrals", &
2264 n_keywords=4, n_subsections=0, repeats=.false.)
2268 keyword, __location__, &
2269 name=
"POTENTIAL_TYPE", &
2270 description=
"Which interaction potential should be used "// &
2271 "(Coulomb, TShPSC operator).", &
2272 usage=
"POTENTIAL_TYPE TSHPSC", &
2273 enum_c_vals=
s2a(
"COULOMB",
"TShPSC",
"LONGRANGE",
"SHORTRANGE",
"TRUNCATED",
"MIX_CL",
"IDENTITY"), &
2281 enum_desc=
s2a(
"Coulomb potential: 1/r", &
2282 "| Range | TShPSC |"//
newline// &
2283 "| ----- | ------ |"//
newline// &
2284 "| $ x \leq R_c $ | $ 1/x - s/R_c $ |"//
newline// &
2285 "| $ R_c < x \leq nR_c $ | "// &
2286 "$ (1 - s)/R_c - (x - R_c)/R_c^2 + (x - R_c)^2/R_c^3 - "// &
2287 "(2n^2 - 7n + 9 - 4s)(x - R_c)^3/(R_c^4(n^2 - 2n + 1)(n - 1)) + "// &
2288 "(6-3s - 4n + n^2)(x - R_c)^4/(R_c^5(n^4 - 4n^3 + 6n^2 - 4n + 1)) $ "// &
2289 "(4th order polynomial) | "//
newline// &
2290 "| $ x > nR_c $ | $ 0 $ | "//
newline, &
2291 "Longrange Coulomb potential: $ \operatorname{erf}(wr)/r $", &
2292 "Shortrange Coulomb potential: $ \operatorname{erfc}(wr)/r $", &
2293 "Truncated Coulomb potential", &
2294 "Mixed Coulomb/Longrange Coulomb potential", &
2295 "Delta potential"), &
2300 CALL keyword_create(keyword, __location__, name=
"TRUNCATION_RADIUS", &
2301 variants=(/
"CUTOFF_RADIUS"/), &
2302 description=
"Determines truncation radius for the truncated potentials. "// &
2303 "Only valid when doing truncated calculations", &
2304 usage=
"TRUNCATION_RADIUS 10.0", type_of_var=
real_t, &
2305 default_r_val=10.0_dp, &
2306 unit_str=
"angstrom")
2311 keyword, __location__, &
2312 name=
"POTENTIAL_DATA", &
2313 variants=
s2a(
"TShPSC_DATA",
"T_C_G_DATA"), &
2314 description=
"Location of the file TShPSC.dat or t_c_g.dat that contains the data for the "// &
2315 "evaluation of the evaluation of the truncated potentials", &
2316 usage=
"TShPSC_DATA t_sh_p_s_c.dat", &
2317 default_c_val=
"t_sh_p_s_c.dat")
2322 keyword, __location__, &
2324 description=
"Range separation parameter for the longrange or shortrange potential. "// &
2325 "Only valid when longrange or shortrange potential is requested.", &
2326 usage=
"OMEGA 0.5", type_of_var=
real_t, &
2327 default_r_val=0.5_dp)
2332 keyword, __location__, &
2333 name=
"SCALE_COULOMB", &
2334 description=
"Scaling factor of (truncated) Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2335 "Only valid when mixed potential is requested.", &
2336 usage=
"SCALE_COULOMB 0.5", type_of_var=
real_t, &
2337 default_r_val=1.0_dp)
2342 keyword, __location__, &
2343 name=
"SCALE_LONGRANGE", &
2344 description=
"Scaling factor of longrange Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// &
2345 "Only valid when mixed potential is requested.", &
2346 usage=
"SCALE_LONGRANGE 0.5", type_of_var=
real_t, &
2347 default_r_val=1.0_dp)
2351 END SUBROUTINE create_mp2_potential
2357 SUBROUTINE create_ri_section(section)
2363 cpassert(.NOT.
ASSOCIATED(section))
2365 description=
"Parameters influencing resolution of the identity (RI) that is "// &
2366 "used in RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2367 n_keywords=6, n_subsections=2, repeats=.false.)
2369 NULLIFY (subsection)
2370 CALL create_ri_metric_section(subsection)
2374 CALL create_opt_ri_basis(subsection)
2380 keyword, __location__, &
2382 variants=(/
"ROW_BLOCK_SIZE"/), &
2383 description=
"Size of the row block used in the SCALAPACK block cyclic data distribution. "// &
2384 "Default is (ROW_BLOCK=-1) is automatic. "// &
2385 "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2386 usage=
"ROW_BLOCK 512", &
2392 keyword, __location__, &
2394 variants=(/
"COL_BLOCK_SIZE"/), &
2395 description=
"Size of the column block used in the SCALAPACK block cyclic data distribution. "// &
2396 "Default is (COL_BLOCK=-1) is automatic. "// &
2397 "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", &
2398 usage=
"COL_BLOCK 512", &
2404 keyword, __location__, &
2405 name=
"CALC_COND_NUM", &
2406 variants=(/
"CALC_CONDITION_NUMBER"/), &
2407 description=
"Calculate the condition number of the (P|Q) matrix for the RI methods.", &
2408 usage=
"CALC_COND_NUM", &
2409 default_l_val=.false., &
2410 lone_keyword_l_val=.true.)
2415 description=
"Wether to perform a singular value decomposition instead of the Cholesky decomposition "// &
2416 "of the potential operator in the RI basis. Computationally expensive but numerically more stable. "// &
2417 "It reduces the computational costs of some subsequent steps. Recommended when a longrange Coulomb "// &
2418 "potential is employed.", &
2419 usage=
"DO_SVD .TRUE.", &
2420 default_l_val=.false., lone_keyword_l_val=.true.)
2425 description=
"Determines the upper bound of eigenvectors to be removed during the SVD (see DO_SVD).", &
2426 usage=
"EPS_SVD 1E-5", &
2427 default_r_val=0.0_dp)
2432 description=
"block sizes for tensors (only used if ERI_METHOD=MME). First value "// &
2433 "is the block size for ORB basis, second value is the block size for RI_AUX basis.", &
2434 usage=
"ERI_BLKSIZE", &
2436 default_i_vals=(/4, 16/))
2440 END SUBROUTINE create_ri_section
2446 SUBROUTINE create_integrals_section(section)
2452 cpassert(.NOT.
ASSOCIATED(section))
2454 description=
"Parameters controlling how to compute integrals that are needed "// &
2455 "in MP2, RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).", &
2456 n_keywords=2, n_subsections=3, repeats=.false.)
2458 NULLIFY (subsection)
2463 CALL create_wfc_gpw(subsection)
2467 CALL create_mp2_potential(subsection)
2473 description=
"Method for calculating periodic electron repulsion integrals "// &
2474 "(MME method is faster but experimental, forces not yet implemented). "// &
2475 "Obara-Saika (OS) for the Coulomb operator can only be used for non-periodic calculations.", &
2476 usage=
"ERI_METHOD MME", &
2477 enum_c_vals=
s2a(
"DEFAULT",
"GPW",
"MME",
"OS"), &
2479 enum_desc=
s2a(
"Use default ERI method (for periodic systems: GPW, for molecules: OS, "// &
2480 "for MP2 and RI-MP2: GPW in any case).", &
2481 "Uses Gaussian Plane Wave method [DelBen2013].", &
2482 "Uses MiniMax-Ewald method (experimental, ERI_MME subsection, only for fully periodic "// &
2483 "systems with orthorhombic cells).", &
2484 "Use analytical Obara-Saika method."), &
2489 CALL keyword_create(keyword, __location__, name=
"SIZE_LATTICE_SUM", &
2490 description=
"Size of sum range L. ", &
2491 usage=
"SIZE_LATTICE_SUM 10", &
2496 END SUBROUTINE create_integrals_section
2502 SUBROUTINE create_ri_metric_section(section)
2507 cpassert(.NOT.
ASSOCIATED(section))
2509 description=
"Sets up RI metric", &
2514 keyword, __location__, &
2515 name=
"POTENTIAL_TYPE", &
2516 description=
"Decides which operator/metric is used for resolution of the identity (RI).", &
2517 usage=
"POTENTIAL_TYPE DEFAULT", &
2518 enum_c_vals=
s2a(
"DEFAULT",
"COULOMB",
"IDENTITY",
"LONGRANGE",
"SHORTRANGE",
"TRUNCATED"), &
2521 enum_desc=
s2a(
"Use Coulomb metric for RI-MP2 and normal-scaling RI-SOS-MP2, RI-RPA and GW. "// &
2522 "Use Overlap metric for low-scaling RI-SOS-MP2, RI-RPA and GW for periodic systems. "// &
2523 "Use truncated Coulomb metric for low-scaling RI-SOS-MP2, RI-RPA and GW for non-periodic systems.", &
2524 "Coulomb metric: 1/r. Recommended for RI-MP2,", &
2525 "Overlap metric: delta(r).", &
2526 "Longrange metric: erf(omega*r)/r. Not recommended with DO_SVD .TRUE.", &
2527 "Shortrange metric: erfc(omega*r)/r", &
2528 "Truncated Coulomb metric: if (r < R_c) 1/r else 0. More "// &
2529 "accurate than IDENTITY for non-periodic systems. Recommended for low-scaling methods."), &
2536 keyword, __location__, &
2538 description=
"The range parameter for the short/long range operator (in 1/a0).", &
2539 usage=
"OMEGA 0.5", &
2540 default_r_val=0.0_dp)
2544 CALL keyword_create(keyword, __location__, name=
"CUTOFF_RADIUS", &
2545 description=
"The cutoff radius (in Angstrom) for the truncated Coulomb operator.", &
2546 usage=
"CUTOFF_RADIUS 3.0", default_r_val=
cp_unit_to_cp2k(
value=3.0_dp, unit_str=
"angstrom"), &
2547 type_of_var=
real_t, unit_str=
"angstrom")
2552 keyword, __location__, &
2553 name=
"T_C_G_DATA", &
2554 description=
"Location of the file t_c_g.dat that contains the data for the "// &
2555 "evaluation of the truncated gamma function ", &
2556 default_c_val=
"t_c_g.dat")
2561 description=
"The threshold to determine the effective range of the short range "// &
2562 "RI metric: erfc(omega*eff_range)/eff_range = EPS_RANGE", &
2563 default_r_val=1.0e-08_dp, &
2568 END SUBROUTINE create_ri_metric_section
collects all references to literature in CP2K as new algorithms / method are included from literature...
integer, save, public stein2024
integer, save, public stein2022
integer, save, public wilhelm2016b
integer, save, public delben2015
integer, save, public wilhelm2016a
integer, save, public wilhelm2018
integer, save, public rybkin2016
integer, save, public delben2013
integer, save, public delben2012
integer, save, public delben2015b
integer, save, public wilhelm2017
integer, save, public bussy2023
integer, save, public bates2013
Interface to Minimax-Ewald method for periodic ERI's to be used in CP2K.
subroutine, public create_eri_mme_section(section, default_n_minimax)
Create main input section.
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
integer, parameter, public debug_print_level
integer, parameter, public low_print_level
integer, parameter, public medium_print_level
integer, parameter, public high_print_level
integer, parameter, public add_last_numeric
integer, parameter, public silent_print_level
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Defines the basic variable types.
integer, parameter, public dp
Utilities for string manipulations.
character(len=1), parameter, public newline
1.9.8