57#include "./base/base_uses.f90"
62 LOGICAL,
PRIVATE,
PARAMETER :: debug_this_module = .true.
63 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'input_cp2k_subsys'
81 INTEGER,
INTENT(IN),
OPTIONAL :: periodic
85 cpassert(.NOT.
ASSOCIATED(section))
87 description=
"Input parameters needed to set up the simulation cell. "// &
88 "Simple products and fractions combined with functions of a single "// &
89 "number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. The functions "// &
90 "COS, EXP, LOG, LOG10, SIN, SQRT, and TAN are available.")
91 CALL create_cell_section_low(section, periodic)
95 description=
"Input parameters needed to set up the reference cell. "// &
96 "This option can be used to keep the FFT grid fixed while "// &
97 "running a cell optimization or NpT molecular dynamics. "// &
98 "Check the &CELL section for further details.")
99 CALL create_cell_section_low(subsection, periodic)
111 SUBROUTINE create_cell_section_low(section, periodic)
113 INTEGER,
INTENT(IN),
OPTIONAL :: periodic
115 INTEGER :: my_periodic
119 IF (
PRESENT(periodic)) my_periodic = periodic
123 description=
"Specify the Cartesian components for the cell vector A. "// &
124 "This defines the first column of the h matrix.", &
125 usage=
"A 10.000 0.000 0.000", unit_str=
"angstrom", &
126 n_var=3, type_of_var=
real_t, repeats=.false.)
131 description=
"Specify the Cartesian components for the cell vector B. "// &
132 "This defines the second column of the h matrix.", &
133 usage=
"B 0.000 10.000 0.000", unit_str=
"angstrom", &
134 n_var=3, type_of_var=
real_t, repeats=.false.)
139 description=
"Specify the Cartesian components for the cell vector C. "// &
140 "This defines the third column of the h matrix.", &
141 usage=
"C 0.000 0.000 10.000", unit_str=
"angstrom", &
142 n_var=3, type_of_var=
real_t, repeats=.false.)
147 description=
"Specify the lengths of the cell vectors A, B, and C, which"// &
148 " defines the diagonal elements of h matrix for an orthorhombic cell."// &
149 " For non-orthorhombic cells it is possible either to specify the angles "// &
150 "ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords "// &
151 "A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane.", &
152 usage=
"ABC 10.000 10.000 10.000", unit_str=
"angstrom", &
153 n_var=3, type_of_var=
real_t, repeats=.false.)
157 CALL keyword_create(keyword, __location__, name=
"ALPHA_BETA_GAMMA", &
158 variants=[
"ANGLES"], &
159 description=
"Specify the angles between the vectors A, B and C when using the ABC keyword. "// &
160 "The convention is that A lies along the X-axis, B is in the XY plane. "// &
161 "ALPHA is the angle between B and C, BETA is the angle between A and C and "// &
162 "GAMMA the angle between A and B.", &
163 usage=
"ALPHA_BETA_GAMMA [deg] 90.0 90.0 120.0", unit_str=
"deg", &
164 n_var=3, default_r_vals=[
cp_unit_to_cp2k(
value=90.0_dp, unit_str=
"deg"), &
171 CALL keyword_create(keyword, __location__, name=
"CELL_FILE_NAME", &
172 description=
"Possibility to read the cell from an external file ", &
173 repeats=.false., usage=
"CELL_FILE_NAME <CHARACTER>", &
178 CALL keyword_create(keyword, __location__, name=
"CELL_FILE_FORMAT", &
179 description=
"Specify the format of the cell file (if used)", &
180 usage=
"CELL_FILE_FORMAT (CP2K|CIF|XSC)", &
181 enum_c_vals=
s2a(
"CP2K",
"CIF",
"XSC"), &
183 enum_desc=
s2a(
"Cell info in the CP2K native format.", &
184 "Cell info from CIF file.", &
185 "Cell info in the XSC format (NAMD)"), &
191 description=
"Specify the directions for which periodic boundary conditions (PBC) will be applied. "// &
192 "Important notice: This applies to the generation of the pair lists as well as to the "// &
193 "application of the PBCs to positions. "// &
194 "See the POISSON section to specify the periodicity used for the electrostatics. "// &
195 "Typically the settings should be the same.", &
196 usage=
"PERIODIC (x|y|z|xy|xz|yz|xyz|none)", &
197 enum_c_vals=
s2a(
"x",
"y",
"z",
"xy",
"xz",
"yz",
"xyz",
"none"), &
201 default_i_val=my_periodic)
205 CALL keyword_create(keyword, __location__, name=
"MULTIPLE_UNIT_CELL", &
206 description=
"Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
207 "assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword "// &
208 "in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates "// &
209 "specification.", usage=
"MULTIPLE_UNIT_CELL 1 1 1", &
210 n_var=3, default_i_vals=[1, 1, 1], repeats=.false.)
215 keyword, __location__, name=
"SYMMETRY", &
216 description=
"Imposes an initial cell symmetry.", &
217 usage=
"SYMMETRY monoclinic", &
218 enum_desc=
s2a(
"No cell symmetry", &
219 "Triclinic (a ≠ b ≠ c ≠ a, α ≠ β ≠ γ ≠ α ≠ 90°)", &
220 "Monoclinic (a ≠ b ≠ c, α = γ = 90°, β ≠ 90°)", &
221 "Monoclinic (a = b ≠ c, α = β = 90°, γ ≠ 90°)", &
222 "Orthorhombic (a ≠ b ≠ c, α = β = γ = 90°)", &
223 "Tetragonal (a = b ≠ c, α = β = γ = 90°)", &
224 "Tetragonal (a = c ≠ b, α = β = γ = 90°)", &
225 "Tetragonal (a ≠ b = c, α = β = γ = 90°)", &
226 "Tetragonal (alias for TETRAGONAL_AB)", &
227 "Rhombohedral (a = b = c, α = β = γ ≠ 90°)", &
228 "Hexagonal (alias for HEXAGONAL_GAMMA_60)", &
229 "Hexagonal (a = b ≠ c, α = β = 90°, γ = 60°)", &
230 "Hexagonal (a = b ≠ c, α = β = 90°, γ = 120°)", &
231 "Cubic (a = b = c, α = β = γ = 90°)"), &
232 enum_c_vals=
s2a(
"NONE",
"TRICLINIC",
"MONOCLINIC",
"MONOCLINIC_GAMMA_AB",
"ORTHORHOMBIC", &
233 "TETRAGONAL_AB",
"TETRAGONAL_AC",
"TETRAGONAL_BC",
"TETRAGONAL",
"RHOMBOHEDRAL", &
234 "HEXAGONAL",
"HEXAGONAL_GAMMA_60",
"HEXAGONAL_GAMMA_120",
"CUBIC"), &
243 END SUBROUTINE create_cell_section_low
255 cpassert(.NOT.
ASSOCIATED(section))
257 description=
"Information to initialize the parallel random number generator streams", &
258 n_keywords=1, n_subsections=0, repeats=.false.)
261 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
262 description=
"Specify an initial RNG stream record", repeats=.true., &
263 usage=
"{RNG record string}", type_of_var=
lchar_t)
281 cpassert(.NOT.
ASSOCIATED(section))
283 description=
"a subsystem: coordinates, topology, molecules and cell", &
284 n_keywords=1, n_subsections=9, repeats=.false.)
288 description=
"Initial seed for the (pseudo)random number generator for the "// &
289 "Wiener process employed by the Langevin dynamics. Exactly 1 or 6 positive "// &
290 "integer values are expected. A single value is replicated to fill up the "// &
291 "full seed array with 6 numbers.", &
294 usage=
"SEED {INTEGER} .. {INTEGER}", &
295 default_i_vals=[12345])
309 CALL create_coord_section(subsection)
313 CALL create_velocity_section(subsection)
317 CALL create_kind_section(subsection)
321 CALL create_topology_section(subsection)
329 CALL create_multipole_section(subsection)
333 CALL create_shell_coord_section(subsection)
337 CALL create_shell_vel_section(subsection)
340 CALL create_core_coord_section(subsection)
344 CALL create_core_vel_section(subsection)
348 CALL create_subsys_print_section(subsection)
359 SUBROUTINE create_subsys_print_section(section)
365 NULLIFY (print_key, keyword)
366 cpassert(.NOT.
ASSOCIATED(section))
368 description=
"Controls printings related to the subsys", &
369 n_keywords=0, n_subsections=9, repeats=.false.)
372 description=
"controls the output of the atomic coordinates when setting up the"// &
373 " force environment. For printing coordinates during MD or GEO refer to the keyword"// &
374 " trajectory.", unit_str=
"angstrom", &
384 description=
"Controls the printout of the interatomic distances when setting up the "// &
385 "force environment", unit_str=
"angstrom", &
387 CALL keyword_create(keyword, __location__, name=
"CHECK_INTERATOMIC_DISTANCES", &
388 description=
"Minimum allowed distance between two atoms. "// &
389 "A warning is printed, if a smaller interatomic distance is encountered. "// &
390 "The check is disabled for the threshold value 0 which is the default "// &
391 "for systems with more than 2000 atoms (otherwise 0.5 A). "// &
392 "The run is aborted, if an interatomic distance is smaller than the absolute "// &
393 "value of a negative threshold value.", &
394 default_r_val=0.5_dp*
bohr, unit_str=
"angstrom")
401 "controls the printing of information in the topology settings", &
404 description=
"Prints information when parsing XTL files.", &
405 default_l_val=.false., lone_keyword_l_val=.true.)
409 description=
"Prints information when parsing CIF files.", &
410 default_l_val=.false., lone_keyword_l_val=.true.)
414 description=
"Prints information when parsing PDB files.", &
415 default_l_val=.false., lone_keyword_l_val=.true.)
419 description=
"Prints information when parsing XYZ files.", &
420 default_l_val=.false., lone_keyword_l_val=.true.)
424 description=
"Prints information when parsing PSF files.", &
425 default_l_val=.false., lone_keyword_l_val=.true.)
429 description=
"Prints information when parsing ABER topology files.", &
430 default_l_val=.false., lone_keyword_l_val=.true.)
434 description=
"Prints information when parsing G96 files.", &
435 default_l_val=.false., lone_keyword_l_val=.true.)
439 description=
"Prints information when parsing CRD files.", &
440 default_l_val=.false., lone_keyword_l_val=.true.)
444 description=
"Prints information when parsing GROMOS topology files.", &
445 default_l_val=.false., lone_keyword_l_val=.true.)
449 description=
"Prints information regarding topology utilities", &
450 default_l_val=.false., lone_keyword_l_val=.true.)
453 CALL keyword_create(keyword, __location__, name=
"generate_info", &
454 description=
"Prints information regarding topology generation", &
455 default_l_val=.false., lone_keyword_l_val=.true.)
462 description=
"controls the output of the cell parameters", &
469 description=
"controls the output of information on the kinds", &
472 description=
"If the printkey is activated controls the printing of the"// &
473 " fist_potential, gth_potential, sgp_potential or all electron"// &
474 " potential information", &
475 default_l_val=.false., lone_keyword_l_val=.true.)
479 description=
"If the printkey is activated controls the printing of basis set information", &
480 default_l_val=.false., lone_keyword_l_val=.true.)
483 CALL keyword_create(keyword, __location__, name=
"se_parameters", &
484 description=
"If the printkey is activated controls the printing of the semi-empirical parameters.", &
485 default_l_val=.false., lone_keyword_l_val=.true.)
492 description=
"controls the output of symmetry information", &
495 description=
"Assume the system is an isolated molecule", &
496 default_l_val=.false., lone_keyword_l_val=.true.)
500 description=
"Accuracy required for symmetry detection", &
501 default_r_val=1.0e-4_dp)
504 CALL keyword_create(keyword, __location__, name=
"STANDARD_ORIENTATION", &
505 description=
"Print molecular coordinates in standard orientation", &
506 default_l_val=.false., lone_keyword_l_val=.true.)
510 description=
"Print molecular inertia tensor", &
511 default_l_val=.false., lone_keyword_l_val=.true.)
514 CALL keyword_create(keyword, __location__, name=
"SYMMETRY_ELEMENTS", &
515 description=
"Print symmetry elements", &
516 default_l_val=.false., lone_keyword_l_val=.true.)
520 description=
"Print all symmetry information", &
521 default_l_val=.false., lone_keyword_l_val=.true.)
524 CALL keyword_create(keyword, __location__, name=
"ROTATION_MATRICES", &
525 description=
"All the rotation matrices of the point group", &
526 default_l_val=.false.)
529 CALL keyword_create(keyword, __location__, name=
"CHECK_SYMMETRY", &
530 description=
"Check if calculated symmetry has expected value."// &
531 " Use either Schoenfliess or Hermann-Maugin symbols", &
532 default_c_val=
"NONE")
539 description=
"controls the output of information on the molecules", &
545 description=
"controls the output of radii information", unit_str=
"angstrom", &
548 CALL keyword_create(keyword, __location__, name=
"core_charges_radii", &
549 description=
"If the printkey is activated controls the printing of the radii of the core charges", &
550 default_l_val=.true., lone_keyword_l_val=.true.)
555 description=
"If the printkey is activated controls the printing of the core gaussian radii", &
556 default_l_val=.true., lone_keyword_l_val=.true.)
561 description=
"If the printkey is activated controls the printing of the set_radii", &
562 default_l_val=.true., lone_keyword_l_val=.true.)
567 description=
"If the printkey is activated controls the printing of the kind_radii", &
568 default_l_val=.true., lone_keyword_l_val=.true.)
572 CALL keyword_create(keyword, __location__, name=
"core_charge_radii", &
573 description=
"If the printkey is activated controls the printing of the core_charge_radii", &
574 default_l_val=.true., lone_keyword_l_val=.true.)
579 description=
"If the printkey is activated controls the printing of the "// &
580 "pseudo potential local radii", &
581 default_l_val=.true., lone_keyword_l_val=.true.)
586 description=
"If the printkey is activated controls the printing of the "// &
587 "pseudo potential non local radii", &
588 default_l_val=.true., lone_keyword_l_val=.true.)
592 CALL keyword_create(keyword, __location__, name=
"gapw_prj_radii", &
593 description=
"If the printkey is activated controls the printing of the gapw projector radii", &
594 default_l_val=.true., lone_keyword_l_val=.true.)
601 END SUBROUTINE create_subsys_print_section
608 SUBROUTINE create_multipole_section(section)
614 cpassert(.NOT.
ASSOCIATED(section))
616 description=
"Specifies the dipoles and quadrupoles for particles.", &
617 n_keywords=1, n_subsections=0, repeats=.false.)
619 NULLIFY (keyword, subsection)
621 description=
"Specifies the dipoles of the particles.", &
622 n_keywords=1, n_subsections=0, repeats=.false.)
623 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
624 description=
"The dipole components for each atom in the format: "// &
625 "$D_x \ D_y \ D_z$", &
626 repeats=.true., usage=
"{Real} {Real} {Real}", &
627 type_of_var=
real_t, n_var=3)
633 CALL section_create(subsection, __location__, name=
"quadrupoles", &
634 description=
"Specifies the quadrupoles of the particles.", &
635 n_keywords=1, n_subsections=0, repeats=.false.)
636 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
637 description=
"The quadrupole components for each atom in the format: "// &
638 "$Q_{xx} \ Q_{xy} \ Q_{xz} \ Q_{yy} \ Q_{yz} \ Q_{zz}$", &
639 repeats=.true., usage=
"{Real} {Real} {Real} {Real} {Real} {Real}", &
640 type_of_var=
real_t, n_var=6)
646 END SUBROUTINE create_multipole_section
658 cpassert(.NOT.
ASSOCIATED(print_key))
663 description=
"Request the printing of special structure data during a structure "// &
664 "optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).", &
667 CALL keyword_create(keyword, __location__, name=
"POSITION", variants=[
"POS"], &
668 description=
"Print the position vectors in Cartesian coordinates of the atoms specified "// &
669 "by a list of their indices", &
670 usage=
"POSITION {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.true., &
675 CALL keyword_create(keyword, __location__, name=
"POSITION_SCALED", variants=[
"POS_SCALED"], &
676 description=
"Print the position vectors in scaled coordinates of the atoms specified "// &
677 "by a list of their indices", &
678 usage=
"POSITION_SCALED {integer} {integer} {integer}..{integer}", n_var=-1, repeats=.true., &
683 CALL keyword_create(keyword, __location__, name=
"DISTANCE", variants=[
"DIS"], &
684 description=
"Print the distance between the atoms a and b specified by their indices", &
685 usage=
"DISTANCE {integer} {integer}", n_var=2, repeats=.true., &
690 CALL keyword_create(keyword, __location__, name=
"ANGLE", variants=[
"ANG"], &
691 description=
"Print the angle formed by the atoms specified by their indices", &
692 usage=
"ANGLE {integer} {integer} {integer}", n_var=3, repeats=.true., &
697 CALL keyword_create(keyword, __location__, name=
"DIHEDRAL_ANGLE", variants=
s2a(
"DIHEDRAL",
"DIH"), &
698 description=
"Print the dihedral angle between the planes defined by the atoms (a,b,c) and "// &
699 "the atoms (b,c,d) specified by their indices", &
700 usage=
"DIHEDRAL_ANGLE {integer} {integer} {integer} {integer}", n_var=4, &
712 SUBROUTINE create_velocity_section(section)
717 cpassert(.NOT.
ASSOCIATED(section))
719 description=
"The velocities for simple systems or "// &
720 "the centroid mode in PI runs, xyz format by default", &
721 n_keywords=1, n_subsections=0, repeats=.false.)
724 description=
"Specify the units of measurement for the velocities "// &
725 "(currently works only for the path integral code). "// &
726 "All available CP2K units can be used.", &
727 usage=
"PINT_UNIT angstrom*au_t^-1", &
728 default_c_val=
"bohr*au_t^-1")
732 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
733 description=
"The atomic velocities in the format: "// &
734 "$ v_x \ v_y \ v_z$ "// &
735 "The same order as for the atomic coordinates is assumed.", &
736 repeats=.true., usage=
"{Real} {Real} {Real}", &
737 type_of_var=
real_t, n_var=3)
741 END SUBROUTINE create_velocity_section
748 SUBROUTINE create_shell_vel_section(section)
753 cpassert(.NOT.
ASSOCIATED(section))
754 CALL section_create(section, __location__, name=
"shell_velocity", &
755 description=
"The velocities of shells for shell-model potentials, "// &
757 n_keywords=1, n_subsections=0, repeats=.false.)
760 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
761 description=
"The shell particle velocities in the format: "// &
762 "$v_x \ v_y \ v_z$ "// &
763 "The same order as for the shell particle coordinates is assumed.", &
764 repeats=.true., usage=
"{Real} {Real} {Real}", &
765 type_of_var=
real_t, n_var=3)
769 END SUBROUTINE create_shell_vel_section
776 SUBROUTINE create_core_vel_section(section)
781 cpassert(.NOT.
ASSOCIATED(section))
782 CALL section_create(section, __location__, name=
"core_velocity", &
783 description=
"The velocities of cores for shell-model potentials, "// &
785 n_keywords=1, n_subsections=0, repeats=.false.)
788 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
789 description=
"The core particle velocities in the format: "// &
790 "$v_x \ v_y \ v_z$ "// &
791 "The same order as for the core particle coordinates is assumed.", &
792 repeats=.true., usage=
"{Real} {Real} {Real}", &
793 type_of_var=
real_t, n_var=3)
797 END SUBROUTINE create_core_vel_section
804 SUBROUTINE create_potential_section(section)
810 description=
"Section used to specify Potentials.", &
811 n_keywords=1, n_subsections=0, repeats=.false.)
813 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
814 description=
"CP2K Pseudo Potential Standard Format (GTH, ALL)", &
815 repeats=.true., type_of_var=
lchar_t)
819 END SUBROUTINE create_potential_section
826 SUBROUTINE create_kgpot_section(section)
832 description=
"Section used to specify KG Potentials.", &
833 n_keywords=1, n_subsections=0, repeats=.false.)
835 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
836 description=
"CP2K KG TNADD Potential Standard Format (TNADD)", &
837 repeats=.true., type_of_var=
lchar_t)
841 END SUBROUTINE create_kgpot_section
854 description=
"Section used to specify a general basis set for QM calculations.", &
855 n_keywords=1, n_subsections=0, repeats=.true.)
859 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
860 description=
"The type of basis set defined in this section.", &
861 lone_keyword_c_val=
"Orbital", &
862 usage=
"Orbital", default_c_val=
"Orbital")
867 keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
868 repeats=.true., type_of_var=
lchar_t, &
869 description=
"CP2K Basis Set Standard Format:"//
newline//
newline// &
871 "Element symbol Name of the basis set Alias names"//
newline// &
872 "nset (repeat the following block of lines nset times)"//
newline// &
873 "n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)"//
newline// &
874 "a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax"//
newline// &
875 "a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax"//
newline// &
879 "a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax"//
newline// &
880 "a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax"//
newline// &
883 "nset : Number of exponent sets"//
newline// &
884 "n : Principle quantum number (only for orbital label printing)"//
newline// &
885 "lmax : Maximum angular momentum quantum number l"//
newline// &
886 "lmin : Minimum angular momentum quantum number l"//
newline// &
887 "nshell(l): Number of shells for angular momentum quantum number l"//
newline// &
889 "c : Contraction coefficient"//
newline// &
901 SUBROUTINE create_coord_section(section)
906 cpassert(.NOT.
ASSOCIATED(section))
908 description=
"The coordinates for simple systems (like small QM cells) "// &
909 "are specified here by default using explicit XYZ coordinates. "// &
910 "Simple products and fractions combined with functions of a single "// &
911 "number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. "// &
912 "More complex systems should be given via an external coordinate "// &
913 "file in the SUBSYS%TOPOLOGY section.", &
914 n_keywords=1, n_subsections=0, repeats=.false.)
917 description=
'Specify the unit of measurement for the coordinates in input'// &
918 "All available CP2K units can be used.", &
919 usage=
"UNIT angstrom", default_c_val=
"angstrom")
924 description=
'Specify if the coordinates in input are scaled. '// &
925 'When true, the coordinates are given in multiples of the lattice vectors.', &
926 usage=
"SCALED F", default_l_val=.false., &
927 lone_keyword_l_val=.true.)
931 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
932 description=
"The atomic coordinates in the format:"//
newline//
newline// &
934 "The `MOLNAME` is optional. If not provided the molecule name "// &
935 "is internally created. All other fields after `MOLNAME` are simply ignored.", &
936 repeats=.true., usage=
"{{String} {Real} {Real} {Real} {String}}", &
940 END SUBROUTINE create_coord_section
947 SUBROUTINE create_shell_coord_section(section)
952 cpassert(.NOT.
ASSOCIATED(section))
954 description=
"The shell coordinates for the shell-model potentials"// &
955 " xyz format with an additional column for the index of the corresponding particle", &
956 n_keywords=1, n_subsections=0, repeats=.false.)
959 description=
'Specify the unit of measurement for the coordinates in input'// &
960 "All available CP2K units can be used.", &
961 usage=
"UNIT angstrom", default_c_val=
"angstrom")
966 description=
'Specify if the coordinates in input are scaled. '// &
967 'When true, the coordinates are given in multiples of the lattice vectors.', &
968 usage=
"SCALED F", default_l_val=.false., &
969 lone_keyword_l_val=.true.)
973 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
974 description=
"The shell particle coordinates in the format:"//
newline//
newline// &
976 "The `ATOMIC_INDEX` refers to the atom the shell particle belongs to.", &
977 repeats=.true., usage=
"{{String} {Real} {Real} {Real} {Integer}}", &
982 END SUBROUTINE create_shell_coord_section
989 SUBROUTINE create_core_coord_section(section)
994 cpassert(.NOT.
ASSOCIATED(section))
996 description=
"The core coordinates for the shell-model potentials"// &
997 " xyz format with an additional column for the index of the corresponding particle", &
998 n_keywords=1, n_subsections=0, repeats=.false.)
1001 description=
'Specify the unit of measurement for the coordinates in input'// &
1002 "All available CP2K units can be used.", &
1003 usage=
"UNIT angstrom", default_c_val=
"angstrom")
1008 description=
'Specify if the coordinates in input are scaled. '// &
1009 'When true, the coordinates are given in multiples of the lattice vectors.', &
1010 usage=
"SCALED F", default_l_val=.false., &
1011 lone_keyword_l_val=.true.)
1015 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
1016 description=
"The core particle coordinates in the format:"//
newline//
newline// &
1018 "The `ATOMIC_INDEX` refers to the atom the core particle belongs to.", &
1019 repeats=.true., usage=
"{{String} {Real} {Real} {Real} {Integer}}", &
1024 END SUBROUTINE create_core_coord_section
1031 SUBROUTINE create_kind_section(section)
1037 cpassert(.NOT.
ASSOCIATED(section))
1040 description=
"The description of the kind of the atoms (mostly for QM)", &
1041 n_keywords=20, n_subsections=1, repeats=.true.)
1045 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
1046 description=
"The name of the kind described in this section.", &
1047 usage=
"H", default_c_val=
"DEFAULT")
1052 description=
"The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST). "// &
1053 "Defaults are set for TYPE {ORB} and FORM {GTO}. Possible values for TYPE are "// &
1054 "{ORB, AUX, MIN, RI_AUX, LRI, ...}. Possible values for "// &
1055 "FORM are {GTO, STO}. Where STO results in a GTO expansion of a Slater type basis. "// &
1056 "If a value for FORM is given, also TYPE has to be set explicitly.", &
1057 usage=
"BASIS_SET [type] [form] DZVP", type_of_var=
char_t, default_c_vals=[
" ",
" ",
" "], &
1059 repeats=.true., n_var=-1)
1066 keyword, __location__, name=
"AUX_BASIS_SET", &
1067 variants=
s2a(
"AUXILIARY_BASIS_SET",
"AUX_BASIS"), &
1068 description=
"The auxiliary basis set (GTO type)", &
1069 usage=
"AUX_BASIS_SET DZVP", default_c_val=
" ", &
1071 deprecation_notice=
"use 'BASIS_SET AUX ...' instead", &
1077 keyword, __location__, name=
"RI_AUX_BASIS_SET", &
1078 variants=
s2a(
"RI_MP2_BASIS_SET",
"RI_RPA_BASIS_SET",
"RI_AUX_BASIS"), &
1079 description=
"The RI auxiliary basis set used in WF_CORRELATION (GTO type)", &
1080 usage=
"RI_AUX_BASIS_SET DZVP", default_c_val=
" ", &
1082 deprecation_notice=
"Use 'BASIS_SET RI_AUX ...' instead.", &
1088 keyword, __location__, name=
"LRI_BASIS_SET", &
1089 variants=
s2a(
"LRI_BASIS"), &
1090 description=
"The local resolution of identity basis set (GTO type)", &
1091 usage=
"LRI_BASIS_SET", default_c_val=
" ", &
1093 deprecation_notice=
"Use 'BASIS_SET LRI ...' instead.", &
1099 keyword, __location__, name=
"AUX_FIT_BASIS_SET", &
1100 variants=
s2a(
"AUXILIARY_FIT_BASIS_SET",
"AUX_FIT_BASIS"), &
1101 description=
"The auxiliary basis set (GTO type) for auxiliary density matrix method", &
1102 usage=
"AUX_FIT_BASIS_SET DZVP", default_c_val=
" ", &
1105 deprecation_notice=
"Use 'BASIS_SET AUX_FIT ...' instead.", &
1112 description=
"Specifies the electronic configuration used in construction the "// &
1113 "atomic initial guess (see the pseudo potential file for the default values).", &
1114 usage=
"ELEC_CONF n_elec(s) n_elec(p) n_elec(d) ... ", &
1119 CALL keyword_create(keyword, __location__, name=
"CORE_CORRECTION", &
1120 description=
"Corrects the effective nuclear charge", &
1121 usage=
"CORE_CORRECTION 1.0", n_var=1, &
1122 default_r_val=0.0_dp)
1126 CALL keyword_create(keyword, __location__, name=
"MAGNETIZATION", &
1127 description=
"The magnetization used in the atomic initial guess. "// &
1128 "Adds magnetization/2 spin-alpha electrons and removes magnetization/2 spin-beta electrons.", &
1129 usage=
"MAGNETIZATION 0.5", n_var=1, &
1130 default_r_val=0.0_dp)
1135 variants=[
"ELEMENT_SYMBOL"], &
1136 description=
"The element of the actual kind "// &
1137 "(if not given it is inferred from the kind name)", &
1138 usage=
"ELEMENT O", type_of_var=
char_t, n_var=1)
1143 variants=
s2a(
"ATOMIC_MASS",
"ATOMIC_WEIGHT",
"WEIGHT"), &
1144 description=
"The mass of the atom "// &
1145 "(if negative or non present it is inferred from the element symbol)", &
1146 usage=
"MASS 2.0", type_of_var=
real_t, n_var=1)
1150 CALL keyword_create(keyword, __location__, name=
"POTENTIAL_FILE_NAME", &
1151 description=
"The name of the file where to find this kinds pseudopotential."// &
1152 " Default file is specified in DFT section.", &
1153 usage=
"POTENTIAL_FILE_NAME <PSEUDO-POTENTIAL-FILE-NAME>", default_c_val=
"-", n_var=1)
1157 CALL keyword_create(keyword, __location__, name=
"POTENTIAL_TYPE", &
1158 description=
"The type of this kinds pseudopotential (ECP, ALL, GTH, UPS).", &
1159 deprecation_notice=
"Use 'POTENTIAL <TYPE> ...' instead.", &
1160 usage=
"POTENTIAL_TYPE <TYPE>", default_c_val=
"", n_var=1)
1166 description=
"The type (ECP, ALL, GTH, UPS) and name of the pseudopotential for the defined kind.", &
1167 usage=
"POTENTIAL [type] <POTENTIAL-NAME>", type_of_var=
char_t, default_c_vals=[
" ",
" "], &
1172 CALL keyword_create(keyword, __location__, name=
"KG_POTENTIAL_FILE_NAME", &
1173 description=
"The name of the file where to find this kinds KG potential."// &
1174 " Default file is specified in DFT section.", &
1175 usage=
"KG_POTENTIAL_FILE_NAME <POTENTIAL-FILE-NAME>", default_c_val=
"-", n_var=1)
1179 CALL keyword_create(keyword, __location__, name=
"KG_POTENTIAL", &
1180 variants=[
"KG_POT"], &
1181 description=
"The name of the non-additive atomic kinetic energy potential.", &
1182 usage=
"KG_POTENTIAL <TNADD-POTENTIAL-NAME>", default_c_val=
"NONE", n_var=1)
1186 CALL keyword_create(keyword, __location__, name=
"ECP_SEMI_LOCAL", &
1187 description=
"Use ECPs in the original semi-local form."// &
1188 " This requires the availability of the corresponding integral library."// &
1189 " If set to False, a fully nonlocal one-center expansion of the ECP is constructed.", &
1190 usage=
"ECP_SEMI_LOCAL {T,F}", default_l_val=.true., lone_keyword_l_val=.true.)
1194 CALL keyword_create(keyword, __location__, name=
"COVALENT_RADIUS", &
1195 description=
"Use this covalent radius (in Angstrom) for all atoms of "// &
1196 "the atomic kind instead of the internally tabulated default value", &
1197 usage=
"COVALENT_RADIUS 1.24", n_var=1, default_r_val=0.0_dp, &
1198 unit_str=
"angstrom")
1203 description=
"Use this van der Waals radius (in Angstrom) for all atoms of "// &
1204 "the atomic kind instead of the internally tabulated default value", &
1205 usage=
"VDW_RADIUS 1.85", n_var=1, default_r_val=0.0_dp, unit_str=
"angstrom")
1209 CALL keyword_create(keyword, __location__, name=
"HARD_EXP_RADIUS", &
1210 description=
"The region where the hard density is supposed to be confined"// &
1211 " (GAPW) (in Bohr, default is 1.2 for H and 1.512 otherwise)", &
1212 usage=
"HARD_EXP_RADIUS 0.9", type_of_var=
real_t, n_var=1)
1216 CALL keyword_create(keyword, __location__, name=
"MAX_RAD_LOCAL", &
1217 description=
"Max radius for the basis functions used to"// &
1218 " generate the local projectors in GAPW [Bohr]", &
1219 usage=
"MAX_RAD_LOCAL 15.0", default_r_val=13.0_dp*
bohr)
1223 CALL keyword_create(keyword, __location__, name=
"RHO0_EXP_RADIUS", &
1224 description=
"the radius which defines the atomic region where "// &
1225 "the hard compensation density is confined. "// &
1226 "should be less than HARD_EXP_RADIUS (GAPW) (Bohr, default equals HARD_EXP_RADIUS)", &
1227 usage=
"RHO0_EXP_RADIUS 0.9", type_of_var=
real_t, n_var=1)
1231 CALL keyword_create(keyword, __location__, name=
"LEBEDEV_GRID", &
1232 description=
"The number of points for the angular part of "// &
1233 "the local grid (GAPW)", &
1234 usage=
"LEBEDEV_GRID 40", default_i_val=50)
1239 description=
"The number of points for the radial part of "// &
1240 "the local grid (GAPW)", &
1241 usage=
"RADIAL_GRID 70", default_i_val=50)
1246 description=
"Defines the radius of the electrostatic multipole "// &
1247 "of the atom in Fist. This radius applies to the charge, the "// &
1248 "dipole and the quadrupole. When zero, the atom is treated as "// &
1249 "a point multipole, otherwise it is treated as a Gaussian "// &
1250 "charge distribution with the given radius: "// &
1251 "p(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is "// &
1252 "a normalization constant. In the core-shell model, only the "// &
1253 "shell is treated as a Gaussian and the core is always a point "// &
1255 usage=
"MM_RADIUS {real}", default_r_val=0.0_dp, type_of_var=
real_t, &
1256 unit_str=
"angstrom", n_var=1)
1261 description=
"The third order parameter (derivative of hardness) used in "// &
1262 "diagonal DFTB3 correction.", &
1263 usage=
"DFTB3_PARAM 0.2", default_r_val=0.0_dp)
1268 description=
"The maximum l-quantum number of the DFTB basis for this kind.", &
1269 usage=
"LMAX_DFTB 1", default_i_val=-1)
1274 description=
"The number of MAOs (Modified Atomic Orbitals) for this kind.", &
1275 usage=
"MAO 4", default_i_val=-1)
1280 CALL keyword_create(keyword, __location__, name=
"SE_P_ORBITALS_ON_H", &
1281 description=
"Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations."// &
1282 " This keyword applies only when the KIND is specifying an Hydrogen element."// &
1283 " It is ignored in all other cases. ", &
1284 usage=
"SE_P_ORBITALS_ON_H", default_l_val=.false., lone_keyword_l_val=.true.)
1289 description=
"Force one type to be treated by the GPW scheme,"// &
1290 " whatever are its primitives, even if the GAPW method is used", &
1291 usage=
"GPW_TYPE", default_l_val=.false., lone_keyword_l_val=.true.)
1297 description=
"This keyword makes all atoms of this kind "// &
1298 "ghost atoms, i.e. without pseudo or nuclear charge. "// &
1299 "Useful to just have the basis set at that position (e.g. BSSE calculations), "// &
1300 "or to have a non-interacting particle with BASIS_SET NONE", &
1302 default_l_val=.false., &
1303 lone_keyword_l_val=.true.)
1308 name=
"MONOVALENT", &
1309 description=
"This keyword makes all atoms of this kind monovalent, i.e. with "// &
1310 "a single electron and nuclear charge set to 1.0. Used to saturate dangling bonds, "// &
1311 "ideally in conjunction with a monovalent pseudopotential. Currently GTH only.", &
1312 usage=
"MONOVALENT", &
1313 default_l_val=.false., &
1314 lone_keyword_l_val=.true.)
1319 name=
"FLOATING_BASIS_CENTER", &
1320 description=
"This keyword makes all atoms of this kind "// &
1321 "floating functions, i.e. without pseudo or nuclear charge"// &
1322 " which are subject to a geometry optimization in the outer SCF.", &
1323 usage=
"FLOATING_BASIS_CENTER", &
1324 default_l_val=.false., &
1325 lone_keyword_l_val=.true.)
1330 name=
"NO_OPTIMIZE", &
1331 description=
"Skip optimization of this type (used in specific basis set or"// &
1332 " potential optimization schemes)", &
1333 usage=
"NO_OPTIMIZE", &
1334 default_l_val=.false., &
1335 lone_keyword_l_val=.true.)
1339 CALL keyword_create(keyword, __location__, name=
"PAO_BASIS_SIZE", &
1340 description=
"The block size used for the polarized atomic orbital basis. "// &
1341 "Setting PAO_BASIS_SIZE to the size of the primary basis or to a value "// &
1342 "below one will disables the PAO method for the given atomic kind. "// &
1343 "By default PAO is disbabled.", default_i_val=0)
1348 description=
"The filename of the PyTorch model for predicting PAO basis sets.")
1352 NULLIFY (subsection)
1353 CALL create_pao_potential_section(subsection)
1357 CALL create_pao_descriptor_section(subsection)
1365 CALL create_potential_section(subsection)
1369 CALL create_kgpot_section(subsection)
1373 CALL create_dft_plus_u_section(subsection)
1377 CALL create_bs_section(subsection)
1381 END SUBROUTINE create_kind_section
1388 SUBROUTINE create_pao_potential_section(section)
1393 cpassert(.NOT.
ASSOCIATED(section))
1396 CALL section_create(section, __location__, name=
"PAO_POTENTIAL", repeats=.true., &
1397 description=
"Settings of the PAO potentials, which are atomic kind specific.")
1400 description=
"Maximum angular moment of the potential "// &
1401 "(must be an even number).", default_i_val=0)
1406 description=
"Exponent of the Gaussian potential term.", &
1407 default_r_val=1.0_dp)
1412 description=
"Weight of Gaussian potential term.", &
1413 default_r_val=1.0_dp)
1417 CALL keyword_create(keyword, __location__, name=
"MAX_PROJECTOR", &
1418 description=
"Maximum angular moment of the potential's projectors. "// &
1419 "Used only by the GTH parametrization", default_i_val=2)
1423 END SUBROUTINE create_pao_potential_section
1430 SUBROUTINE create_pao_descriptor_section(section)
1435 cpassert(.NOT.
ASSOCIATED(section))
1438 CALL section_create(section, __location__, name=
"PAO_DESCRIPTOR", repeats=.true., &
1439 description=
"Settings of the PAO descriptor, which are atomic kind specific.")
1442 description=
"Exponent of the Gaussian potential term.", &
1443 default_r_val=1.0_dp)
1448 description=
"Exponent of the Gaussian screening.", &
1449 default_r_val=0.2_dp)
1454 description=
"Weight of Gaussian potential term.", &
1455 default_r_val=1.0_dp)
1459 END SUBROUTINE create_pao_descriptor_section
1470 SUBROUTINE create_bs_section(section)
1477 cpassert(.NOT.
ASSOCIATED(section))
1481 description=
"Define the required atomic orbital occupation "// &
1482 "assigned in initialization of the density matrix, by adding or "// &
1483 "subtracting electrons from specific angular momentum channels. "// &
1484 "It works only with GUESS ATOMIC.", &
1489 NULLIFY (keyword, subsection)
1492 name=
"_SECTION_PARAMETERS_", &
1493 description=
"controls the activation of the BS section", &
1495 default_l_val=.false., &
1496 lone_keyword_l_val=.true.)
1500 CALL section_create(subsection, __location__, name=
"ALPHA", description=
"alpha spin", &
1507 description=
"Orbital ccupation change per angular momentum quantum number. "// &
1508 "In unrestricted calculations applied to spin alpha.", &
1519 description=
"Angular momentum quantum number of the "// &
1520 "orbitals whose occupation is changed", &
1531 description=
"Principal quantum number of the "// &
1532 "orbitals whose occupation is changed. "// &
1533 "Default is the first not occupied", &
1543 CALL section_create(subsection, __location__, name=
"BETA", description=
"beta spin", &
1550 description=
"Orbital ccupation change per angular momentum quantum number. "// &
1551 "Applied to spin beta and active only in unrestricted calculations.", &
1561 description=
"Angular momentum quantum number of the "// &
1562 "orbitals of beta spin whose occupation is changed. "// &
1563 "Active only for unrestricted calculations", &
1573 description=
"Principal quantum number of the "// &
1574 "orbitals of beta spin whose occupation is changed. "// &
1575 "Default is the first not occupied. "// &
1576 "Active only for unrestricted calculations", &
1587 END SUBROUTINE create_bs_section
1595 SUBROUTINE create_topology_section(section)
1601 cpassert(.NOT.
ASSOCIATED(section))
1603 description=
"Section specifying information regarding how to handle the topology"// &
1604 " for classical runs.", &
1605 n_keywords=5, n_subsections=0, repeats=.false.)
1607 NULLIFY (keyword, print_key)
1609 CALL keyword_create(keyword, __location__, name=
"USE_ELEMENT_AS_KIND", &
1610 description=
"Kinds are generated according to the element name."// &
1611 " Default=True for SE and TB methods.", &
1612 usage=
"USE_ELEMENT_AS_KIND logical", &
1613 default_l_val=.false., lone_keyword_l_val=.true.)
1617 CALL keyword_create(keyword, __location__, name=
"CHARGE_OCCUP", &
1618 variants=[
"CHARGE_O"], &
1619 description=
"Read MM charges from the OCCUP field of PDB file.", &
1620 usage=
"CHARGE_OCCUP logical", &
1621 default_l_val=.false., lone_keyword_l_val=.true.)
1626 variants=[
"CHARGE_B"], &
1627 description=
"Read MM charges from the BETA field of PDB file.", &
1628 usage=
"CHARGE_BETA logical", &
1629 default_l_val=.false., lone_keyword_l_val=.true.)
1633 CALL keyword_create(keyword, __location__, name=
"CHARGE_EXTENDED", &
1634 description=
"Read MM charges from the very last field of PDB file (starting from column 81)."// &
1635 " No limitations of number of digits.", &
1636 usage=
"CHARGE_EXTENDED logical", &
1637 default_l_val=.false., lone_keyword_l_val=.true.)
1642 description=
"For a protein, each residue is now considered a molecule", &
1643 usage=
"PARA_RES logical", &
1644 default_l_val=.true., lone_keyword_l_val=.true.)
1649 description=
"Check molecules have the same number of atom and names.", &
1650 usage=
"MOL_CHECK logical", &
1651 default_l_val=.true., lone_keyword_l_val=.true.)
1655 CALL keyword_create(keyword, __location__, name=
"USE_G96_VELOCITY", &
1656 description=
"Use the velocities in the G96 coordinate files as the starting velocity", &
1657 usage=
"USE_G96_VELOCITY logical", &
1658 default_l_val=.false., lone_keyword_l_val=.true.)
1663 CALL keyword_create(keyword, __location__, name=
"COORD_FILE_NAME", &
1664 variants=
s2a(
"COORD_FILE"), &
1665 description=
"Specifies the filename that contains coordinates.", &
1666 usage=
"COORD_FILE_NAME <FILENAME>", type_of_var=
lchar_t)
1670 CALL keyword_create(keyword, __location__, name=
"COORD_FILE_FORMAT", &
1671 variants=
s2a(
"COORDINATE"), &
1672 description=
"Set up the way in which coordinates will be read.", &
1673 usage=
"COORD_FILE_FORMAT (OFF|PDB|XYZ|G96|CRD|CIF|XTL|CP2K)", &
1674 enum_c_vals=
s2a(
"OFF",
"PDB",
"XYZ",
"G96",
"CRD",
"CIF",
"XTL",
"CP2K"), &
1678 "Coordinates read in the &COORD section of the input file", &
1679 "Coordinates provided through a PDB file format", &
1680 "Coordinates provided through an XYZ file format", &
1681 "Coordinates provided through a GROMOS96 file format", &
1682 "Coordinates provided through an AMBER file format", &
1683 "Coordinates provided through a CIF (Crystallographic Information File) file format", &
1684 "Coordinates provided through a XTL (MSI native) file format", &
1685 "Read the coordinates in CP2K &COORD section format from an external file. "// &
1686 "NOTE: This file will be overwritten with the latest coordinates."), &
1691 CALL keyword_create(keyword, __location__, name=
"NUMBER_OF_ATOMS", &
1692 variants=
s2a(
"NATOMS",
"NATOM"), &
1693 description=
"Optionally define the number of atoms read from an external file "// &
1694 "(see COORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used", &
1699 usage=
"NATOMS 768000")
1705 CALL keyword_create(keyword, __location__, name=
"DISABLE_EXCLUSION_LISTS", &
1706 description=
"Do not build any exclusion lists.", &
1707 usage=
"DISABLE_EXCLUSION_LISTS", &
1708 default_l_val=.false., lone_keyword_l_val=.true.)
1713 description=
"Specifies which kind of Van der Waals interaction to skip.", &
1714 usage=
"EXCLUDE_VDW (1-1||1-2||1-3||1-4)", &
1715 enum_c_vals=
s2a(
"1-1",
"1-2",
"1-3",
"1-4"), &
1722 description=
"Specifies which kind of Electrostatic interaction to skip.", &
1723 usage=
"EXCLUDE_EI (1-1||1-2||1-3||1-4)", &
1724 enum_c_vals=
s2a(
"1-1",
"1-2",
"1-3",
"1-4"), &
1730 CALL keyword_create(keyword, __location__, name=
"AUTOGEN_EXCLUDE_LISTS", &
1731 description=
"When True, the exclude lists are solely based on"// &
1732 " the bond data in the topology. The (minimal)"// &
1733 " number of bonds between two atoms is used to"// &
1734 " determine if the atom pair is added to an"// &
1735 " exclusion list. When False, 1-2 exclusion is based"// &
1736 " on bonds in the topology, 1-3 exclusion is based"// &
1737 " on bonds and bends in the topology, 1-4 exclusion"// &
1738 " is based on bonds, bends and dihedrals in the"// &
1739 " topology. This implies that a missing dihedral in"// &
1740 " the topology will cause the corresponding 1-4 pair"// &
1741 " not to be in the exclusion list, in case 1-4"// &
1742 " exclusion is requested for VDW or EI interactions.", &
1743 usage=
"AUTOGEN_EXCLUDE_LISTS logical", &
1744 default_l_val=.false., lone_keyword_l_val=.true.)
1749 keyword, __location__, name=
"MULTIPLE_UNIT_CELL", &
1750 description=
"Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, "// &
1751 "assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword "// &
1752 "in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell "// &
1753 "specification.", usage=
"MULTIPLE_UNIT_CELL 1 1 1", &
1754 n_var=3, default_i_vals=[1, 1, 1], repeats=.false.)
1758 CALL keyword_create(keyword, __location__, name=
"MEMORY_PROGRESSION_FACTOR", &
1759 description=
"This keyword is quite technical and should normally not be changed by the user. It "// &
1760 "affects the memory allocation during the construction of the topology. It does NOT affect the "// &
1761 "memory used once the topology is built.", &
1762 n_var=1, default_r_val=1.2_dp, repeats=.false.)
1767 description=
"controls the dumping of the PDB at the starting geometry", &
1771 CALL keyword_create(keyword, __location__, name=
"CHARGE_OCCUP", &
1772 variants=[
"CHARGE_O"], &
1773 description=
"Write the MM charges to the OCCUP field of the PDB file", &
1774 usage=
"CHARGE_OCCUP logical", &
1775 default_l_val=.false., lone_keyword_l_val=.true.)
1780 variants=[
"CHARGE_B"], &
1781 description=
"Write the MM charges to the BETA field of the PDB file", &
1782 usage=
"CHARGE_BETA logical", &
1783 default_l_val=.false., lone_keyword_l_val=.true.)
1787 CALL keyword_create(keyword, __location__, name=
"CHARGE_EXTENDED", &
1788 description=
"Write the MM charges to the very last field of the PDB file (starting from column 81)", &
1789 usage=
"CHARGE_EXTENDED logical", &
1790 default_l_val=.false., lone_keyword_l_val=.true.)
1797 description=
"controls the dumping of the PSF connectivity", &
1802 NULLIFY (subsection)
1803 CALL create_exclude_list_section(subsection,
"EXCLUDE_VDW_LIST")
1807 CALL create_exclude_list_section(subsection,
"EXCLUDE_EI_LIST")
1811 CALL create_center_section(subsection)
1815 CALL create_generate_section(subsection)
1819 CALL create_molset_section(subsection)
1823 END SUBROUTINE create_topology_section
1831 SUBROUTINE create_exclude_list_section(section, header)
1833 CHARACTER(LEN=*),
INTENT(IN) ::
header
1837 cpassert(.NOT.
ASSOCIATED(section))
1840 description=
"Speficy bonds (via atom kinds) for fine tuning of 1-2 "// &
1841 "exclusion lists. If this section is not present the 1-2 exclusion is "// &
1842 "applied to all bond kinds. When this section is present the 1-2 exclusion "// &
1843 "is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 "// &
1845 n_keywords=1, n_subsections=0, repeats=.false.)
1848 description=
"Specify the atom kinds involved in the bond for which 1-2 exclusion holds.", &
1849 usage=
"BOND {KIND1} {KIND2}", type_of_var=
char_t, &
1853 END SUBROUTINE create_exclude_list_section
1860 SUBROUTINE create_center_section(section)
1865 cpassert(.NOT.
ASSOCIATED(section))
1867 CALL section_create(section, __location__,
"CENTER_COORDINATES", &
1868 description=
"Allows centering the coordinates of the system in the box. "// &
1869 "The centering point can be defined by the user.", &
1870 n_keywords=1, n_subsections=0, repeats=.false.)
1872 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
1873 description=
"Controls the activation of the centering method", &
1874 usage=
"&CENTER_COORDINATES T", &
1875 default_l_val=.false., &
1876 lone_keyword_l_val=.true.)
1880 CALL keyword_create(keyword, __location__, name=
"CENTER_POINT", &
1881 description=
"Specify the point used for centering the coordinates. Default is to "// &
1882 "center the system in cell/2. ", type_of_var=
real_t, n_var=3, &
1886 END SUBROUTINE create_center_section
1893 SUBROUTINE create_molset_section(section)
1897 TYPE(
section_type),
POINTER :: subsection, subsubsection
1899 cpassert(.NOT.
ASSOCIATED(section))
1900 NULLIFY (keyword, subsection, subsubsection)
1902 description=
"Specify the connectivity of a full system specifying the connectivity"// &
1903 " of the fragments of the system.", &
1904 n_keywords=2, n_subsections=0, repeats=.false.)
1908 description=
"Specify information about the connectivity of single molecules", &
1909 n_keywords=2, n_subsections=0, repeats=.true.)
1912 description=
"number of molecules ", &
1913 usage=
"NMOL {integer}", default_i_val=1)
1917 CALL connectivity_framework(subsection,
do_conn_psf)
1922 CALL section_create(subsection, __location__, name=
"MERGE_MOLECULES", &
1923 description=
"Enables the creation of connecting bridges (bonds, angles, torsions, impropers)"// &
1924 " between the two or more molecules defined with independent connectivity.", &
1925 n_keywords=2, n_subsections=0, repeats=.false.)
1928 description=
"Defines new bonds", n_keywords=2, n_subsections=0, repeats=.false.)
1929 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
1930 description=
"Two integer indexes per line defining the new bond."// &
1931 " Indexes must be relative to the full system and not to the single molecules", &
1933 usage=
"{Integer} {Integer}", type_of_var=
integer_t, n_var=2)
1939 CALL section_create(subsubsection, __location__, name=
"angles", &
1940 description=
"Defines new angles", n_keywords=2, n_subsections=0, &
1942 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
1943 description=
"Three integer indexes per line defining the new angle"// &
1944 " Indexes must be relative to the full system and not to the single molecules", repeats=.true., &
1945 usage=
"{Integer} {Integer} {Integer}", type_of_var=
integer_t, n_var=3)
1951 CALL section_create(subsubsection, __location__, name=
"torsions", &
1952 description=
"Defines new torsions", n_keywords=2, n_subsections=0, &
1954 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
1955 description=
"Four integer indexes per line defining the new torsion"// &
1956 " Indexes must be relative to the full system and not to the single molecules", repeats=.true., &
1957 usage=
"{Integer} {Integer} {Integer} {Integer}", type_of_var=
integer_t, n_var=4)
1963 CALL section_create(subsubsection, __location__, name=
"impropers", &
1964 description=
"Defines new impropers", n_keywords=2, n_subsections=0, &
1966 CALL keyword_create(keyword, __location__, name=
"_DEFAULT_KEYWORD_", &
1967 description=
"Four integer indexes per line defining the new improper"// &
1968 " Indexes must be relative to the full system and not to the single molecules", repeats=.true., &
1969 usage=
"{Integer} {Integer} {Integer} {Integer}", type_of_var=
integer_t, n_var=4)
1978 END SUBROUTINE create_molset_section
1985 SUBROUTINE create_generate_section(section)
1991 cpassert(.NOT.
ASSOCIATED(section))
1992 NULLIFY (keyword, subsection)
1994 description=
"Setup of keywords controlling the generation of the connectivity", &
1995 n_keywords=2, n_subsections=0, repeats=.true.)
1998 description=
"Reorder a list of atomic coordinates into order so it can be packed correctly.", &
1999 usage=
"REORDER <LOGICAL>", &
2000 default_l_val=.false., lone_keyword_l_val=.true.)
2004 CALL keyword_create(keyword, __location__, name=
"CREATE_MOLECULES", &
2005 description=
"Create molecules names and definition. Can be used to override the"// &
2006 " molecules specifications of a possible input connectivity or to create molecules"// &
2007 " specifications for file types as XYZ, missing of molecules definitions.", &
2008 usage=
"CREATE_MOLECULES <LOGICAL>", &
2009 default_l_val=.false., lone_keyword_l_val=.true.)
2014 description=
"Used in conjunction with BONDPARM_FACTOR to "// &
2015 "help determine wheather there is bonding "// &
2016 "between two atoms based on a distance criteria. "// &
2017 "Can use covalent radii information or VDW radii information", &
2018 usage=
"BONDPARM (COVALENT||VDW)", &
2019 enum_c_vals=
s2a(
"COVALENT",
"VDW"), &
2025 CALL keyword_create(keyword, __location__, name=
"BONDPARM_FACTOR", &
2026 description=
"Used in conjunction with BONDPARM to help "// &
2027 "determine wheather there is bonding between "// &
2028 "two atoms based on a distance criteria.", &
2029 usage=
"bondparm_factor {real}", default_r_val=1.1_dp)
2033 CALL keyword_create(keyword, __location__, name=
"BONDLENGTH_MAX", &
2034 description=
"Maximum distance to generate neighbor lists to build connectivity", &
2035 usage=
"BONDLENGTH_MAX <real>", &
2037 unit_str=
"angstrom")
2041 CALL keyword_create(keyword, __location__, name=
"BONDLENGTH_MIN", &
2042 description=
"Minimum distance to generate neighbor lists to build connectivity", &
2043 usage=
"BONDLENGTH_MIN <real>", &
2045 unit_str=
"angstrom")
2051 description=
"Section used to add/remove bonds in the connectivity."// &
2052 " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2053 n_keywords=1, n_subsections=0, repeats=.true.)
2055 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
2056 description=
"controls the activation of the bond", &
2057 usage=
"&BOND (ADD|REMOVE)", &
2058 enum_c_vals=
s2a(
"ADD",
"REMOVE"), &
2065 description=
"Specifies two atomic index united by a covalent bond", &
2066 usage=
"ATOMS {integer} {integer}", type_of_var=
integer_t, n_var=2, &
2076 description=
"Section used to add/remove angles in the connectivity."// &
2077 " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2078 n_keywords=1, n_subsections=0, repeats=.true.)
2080 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
2081 description=
"controls the activation of the bond", &
2082 usage=
"&ANGLE (ADD|REMOVE)", &
2083 enum_c_vals=
s2a(
"ADD",
"REMOVE"), &
2090 description=
"Specifies two atomic index united by a covalent bond", &
2091 usage=
"ATOMS {integer} {integer} {integer} ", type_of_var=
integer_t, n_var=3, &
2101 description=
"Section used to add/remove torsion in the connectivity."// &
2102 " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2103 n_keywords=1, n_subsections=0, repeats=.true.)
2105 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
2106 description=
"controls the activation of the bond", &
2107 usage=
"&TORSION (ADD|REMOVE)", &
2108 enum_c_vals=
s2a(
"ADD",
"REMOVE"), &
2115 description=
"Specifies two atomic index united by a covalent bond", &
2116 usage=
"ATOMS {integer} {integer} {integer} {integer} ", type_of_var=
integer_t, n_var=4, &
2126 description=
"Section used to add/remove improper in the connectivity."// &
2127 " Useful for systems with a complex connectivity, difficult to find out automatically.", &
2128 n_keywords=1, n_subsections=0, repeats=.true.)
2130 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
2131 description=
"controls the activation of the bond", &
2132 usage=
"&IMPROPER (ADD|REMOVE)", &
2133 enum_c_vals=
s2a(
"ADD",
"REMOVE"), &
2140 description=
"Specifies two atomic index united by a covalent bond", &
2141 usage=
"ATOMS {integer} {integer} {integer} {integer} ", type_of_var=
integer_t, n_var=4, &
2150 CALL section_create(subsection, __location__, name=
"ISOLATED_ATOMS", &
2151 description=
" This section specifies the atoms that one considers isolated. Useful when present "// &
2152 "ions in solution.", n_keywords=1, n_subsections=0, repeats=.false.)
2154 description=
"Specifies a list of atomic indexes of the isolated ion", &
2155 usage=
"LIST {integer}", type_of_var=
integer_t, n_var=-1, &
2168 CALL create_gen_print_section(subsection)
2172 END SUBROUTINE create_generate_section
2179 SUBROUTINE create_gen_print_section(section)
2184 cpassert(.NOT.
ASSOCIATED(section))
2186 description=
"Section of possible print options in GENERATE code.", &
2187 n_keywords=0, n_subsections=1, repeats=.false.)
2191 description=
"Activates the printing of the neighbor lists used"// &
2193 filename=
"", unit_str=
"angstrom")
2198 description=
"Activates the printing of the subcells used for the "// &
2199 "generation of neighbor lists for connectivity.", &
2204 END SUBROUTINE create_gen_print_section
2212 SUBROUTINE connectivity_framework(section, default)
2214 INTEGER,
INTENT(IN) :: default
2218 cpassert(
ASSOCIATED(section))
2220 CALL keyword_create(keyword, __location__, name=
"CONN_FILE_NAME", &
2221 variants=[
"CONN_FILE"], &
2222 description=
"Specifies the filename that contains the molecular connectivity.", &
2223 usage=
"CONN_FILE_NAME <FILENAME>", type_of_var=
lchar_t)
2227 CALL keyword_create(keyword, __location__, name=
"CONN_FILE_FORMAT", &
2228 variants=[
"CONNECTIVITY"], &
2229 description=
"Ways to determine and generate a molecules. "// &
2230 "Default is to use GENERATE", &
2231 usage=
"CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER|USER)", &
2232 enum_c_vals=
s2a(
"PSF",
"UPSF",
"MOL_SET",
"GENERATE",
"OFF",
"G87",
"G96",
"AMBER",
"USER"), &
2242 enum_desc=
s2a(
"Use a PSF file to determine the connectivity."// &
2243 " (support standard CHARMM/XPLOR and EXT CHARMM)", &
2244 "Read a PSF file in an unformatted way (useful for not so standard PSF).", &
2245 "Use multiple PSF (for now...) files to generate the whole system.", &
2246 "Use a simple distance criteria. (Look at keyword BONDPARM)", &
2247 "Do not generate molecules. (e.g. for QS or ill defined systems)", &
2248 "Use GROMOS G87 topology file.", &
2249 "Use GROMOS G96 topology file.", &
2250 "Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7)", &
2251 "Allows the definition of molecules and residues based on the 5th and 6th column of "// &
2252 "the COORD section. This option can be handy for the definition of molecules with QS "// &
2253 "or to save memory in the case of very large systems (use PARA_RES off)."), &
2254 default_i_val=default)
2257 END SUBROUTINE connectivity_framework
2266 SUBROUTINE create_dft_plus_u_section(section)
2273 cpassert(.NOT.
ASSOCIATED(section))
2276 name=
"DFT_PLUS_U", &
2277 description=
"Define the parameters for a DFT+U run", &
2284 name=
"_SECTION_PARAMETERS_", &
2285 description=
"Controls the activation of the DFT+U section", &
2286 usage=
"&DFT_PLUS_U ON", &
2287 default_l_val=.false., &
2288 lone_keyword_l_val=.true.)
2294 description=
"Angular momentum quantum number of the "// &
2295 "orbitals to which the correction is applied", &
2306 variants=[
"U_EFF"], &
2307 description=
"Effective parameter U(eff) = U - J", &
2311 default_r_val=0.0_dp, &
2313 usage=
"U_MINUS_J [eV] 1.4")
2319 description=
"principal quantum number of the "// &
2320 "orbitals to which the correction is applied. Ignored unless pwdft is used for the calculations", &
2331 description=
"U parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2335 default_r_val=0.0_dp, &
2343 description=
"J parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2347 default_r_val=0.0_dp, &
2355 description=
"alpha parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2359 default_r_val=0.0_dp, &
2361 usage=
"alpha [eV] 1.4")
2367 description=
"beta parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2371 default_r_val=0.0_dp, &
2373 usage=
"beta [eV] 1.4")
2379 description=
"J0 parameter in the theory of Dudarev et al. Ignored unless pwdft is used", &
2383 default_r_val=0.0_dp, &
2385 usage=
"J0 [eV] 1.4")
2390 name=
"occupation", &
2391 description=
"number of electrons in the hubbard shell. Ignored unless pwdft is used", &
2395 default_r_val=0.0_dp, &
2396 usage=
"occupation 6")
2402 description=
"Increase the effective U parameter stepwise using the specified "// &
2403 "increment until the target value given by U_MINUS_J is reached.", &
2407 default_r_val=0.0_dp, &
2409 usage=
"U_RAMPING [eV] 0.1")
2414 name=
"EPS_U_RAMPING", &
2415 description=
"Threshold value (SCF convergence) for incrementing the effective "// &
2416 "U value when U ramping is active.", &
2420 default_r_val=1.0e-5_dp, &
2421 usage=
"EPS_U_RAMPING 1.0E-6")
2426 name=
"INIT_U_RAMPING_EACH_SCF", &
2427 description=
"Set the initial U ramping value to zero before each wavefunction optimisation. "// &
2428 "The default is to apply U ramping only for the initial wavefunction optimisation.", &
2430 default_l_val=.false., &
2431 lone_keyword_l_val=.true., &
2432 usage=
"INIT_U_RAMPING_EACH_SCF on")
2436 NULLIFY (subsection)
2439 name=
"ENFORCE_OCCUPATION", &
2440 description=
"Enforce and control a special (initial) orbital occupation. "// &
2441 "Note, this feature works only for the methods MULLIKEN and LOWDIN. "// &
2442 "It should only be used to prepare an initial configuration. An "// &
2443 "inadequate parameter choice can easily inhibit SCF convergence.", &
2449 name=
"_SECTION_PARAMETERS_", &
2450 description=
"Controls the activation of the ENFORCE_OCCUPATION section", &
2451 usage=
"&ENFORCE_OCCUPATION ON", &
2452 default_l_val=.false., &
2453 lone_keyword_l_val=.true.)
2458 variants=[
"N_ELECTRONS"], &
2459 description=
"Number of alpha and beta electrons. An occupation (per spin) smaller than 0.5 is ignored.", &
2463 default_r_val=0.0_dp, &
2464 usage=
"NELEC 5.0 4.0")
2471 description=
"Select orbitals and occupation order. An input of 1 to 2*L+1 integer values in "// &
2472 "the range -L to L defining the M values of the spherical orbitals is expected.", &
2477 usage=
"ORBITALS 0 +1 -1")
2483 description=
"The occupation constraint is enforced until this threshold value "// &
2484 "for the SCF convergence criterion is reached", &
2488 default_r_val=1.0e30_dp, &
2489 usage=
"EPS_SCF 0.001")
2495 description=
"The occupation constraint is applied for this number of initial SCF iterations", &
2506 description=
"The occupation constraint is applied with smearing", &
2508 default_l_val=.false., &
2509 lone_keyword_l_val=.true., &
2517 END SUBROUTINE create_dft_plus_u_section
collects all references to literature in CP2K as new algorithms / method are included from literature...
integer, save, public guidon2010
integer, save, public goedecker1996
integer, save, public vandevondele2005a
integer, save, public vandevondele2007
integer, save, public hartwigsen1998
integer, save, public krack2005
Handles all functions related to the CELL.
integer, parameter, public use_perd_xyz
integer, parameter, public cell_sym_monoclinic
integer, parameter, public use_perd_y
integer, parameter, public cell_sym_triclinic
integer, parameter, public cell_sym_tetragonal_ab
integer, parameter, public use_perd_xz
integer, parameter, public cell_sym_rhombohedral
integer, parameter, public use_perd_x
integer, parameter, public cell_sym_tetragonal_ac
integer, parameter, public use_perd_z
integer, parameter, public use_perd_yz
integer, parameter, public use_perd_none
integer, parameter, public cell_sym_hexagonal_gamma_60
integer, parameter, public cell_sym_orthorhombic
integer, parameter, public cell_sym_none
integer, parameter, public cell_sym_hexagonal_gamma_120
integer, parameter, public cell_sym_monoclinic_gamma_ab
integer, parameter, public cell_sym_cubic
integer, parameter, public use_perd_xy
integer, parameter, public cell_sym_tetragonal_bc
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 medium_print_level
integer, parameter, public high_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
Definition of physical constants:
real(kind=dp), parameter, public bohr
Utilities for string manipulations.
character(len=1), parameter, public newline
1.9.8