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semi_empirical_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Definition of the semi empirical parameter types.
10!> \author JGH (14.08.2004)
11! **************************************************************************************************
12MODULE semi_empirical_types
13 USE basis_set_types, ONLY: deallocate_sto_basis_set,&
14 sto_basis_set_type
15 USE cp_log_handling, ONLY: cp_get_default_logger,&
16 cp_logger_type,&
17 cp_to_string
18 USE cp_output_handling, ONLY: cp_p_file,&
19 cp_print_key_finished_output,&
20 cp_print_key_should_output,&
21 cp_print_key_unit_nr
22 USE dg_types, ONLY: dg_type
23 USE input_constants, ONLY: &
24 do_method_am1, do_method_mndo, do_method_mndod, do_method_pdg, do_method_pm3, &
25 do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rm1, do_se_is_kdso_d, &
26 do_se_is_slater
27 USE input_section_types, ONLY: section_vals_type
28 USE kinds, ONLY: default_string_length,&
29 dp
30 USE multipole_types, ONLY: do_multipole_charge,&
31 do_multipole_dipole,&
32 do_multipole_none,&
33 do_multipole_quadrupole
34 USE physcon, ONLY: angstrom,&
35 evolt,&
36 kcalmol
37 USE pw_pool_types, ONLY: pw_pool_type
38 USE semi_empirical_expns3_types, ONLY: semi_empirical_expns3_p_type,&
39 semi_empirical_expns3_release
40 USE semi_empirical_mpole_types, ONLY: semi_empirical_mpole_p_release,&
41 semi_empirical_mpole_p_type
42 USE taper_types, ONLY: taper_create,&
43 taper_release,&
44 taper_type
45#include "./base/base_uses.f90"
46
47 IMPLICIT NONE
48
49 PRIVATE
50
51! *** Global parameters ***
52 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'semi_empirical_types'
53
54! **************************************************************************************************
55!> \brief Semi-empirical type
56! **************************************************************************************************
57 TYPE semi_empirical_type
58 INTEGER :: typ
59 INTEGER :: nr
60 INTEGER :: core_size, atm_int_size
61 CHARACTER(LEN=default_string_length) :: name
62 LOGICAL :: defined, dorb, extended_basis_set
63 LOGICAL :: p_orbitals_on_h
64 INTEGER :: z
65 REAL(kind=dp) :: zeff
66 INTEGER :: natorb
67 REAL(kind=dp), DIMENSION(:), POINTER :: beta
68 REAL(kind=dp), DIMENSION(:), POINTER :: sto_exponents
69 REAL(kind=dp), DIMENSION(:), POINTER :: zn
70 TYPE(sto_basis_set_type), POINTER :: basis
71 INTEGER :: ngauss
72 REAL(kind=dp) :: eheat
73 REAL(kind=dp) :: uss, upp, udd, uff
74 REAL(kind=dp) :: alp
75 REAL(kind=dp) :: eisol
76 REAL(kind=dp) :: ass, asp, app, de, acoul
77 REAL(kind=dp) :: gss, gsp, gpp, gp2
78 REAL(kind=dp) :: gsd, gpd, gdd
79 REAL(kind=dp) :: hsp
80 REAL(kind=dp) :: dd, qq, am, ad, aq
81 REAL(kind=dp), DIMENSION(2) :: pre, d
82 REAL(kind=dp), DIMENSION(4) :: fn1, fn2, fn3
83 REAL(kind=dp), DIMENSION(4, 4) :: bfn1, bfn2, bfn3
84 REAL(kind=dp) :: f0dd, f2dd, f4dd, f0sd, f0pd, f2pd, &
85 g1pd, g2sd, g3pd
86 REAL(kind=dp), DIMENSION(9) :: ko
87 REAL(kind=dp), DIMENSION(6) :: cs
88 REAL(kind=dp), DIMENSION(52) :: onec2el
89 ! Specific for PM6 & PM6-FM
90 REAL(kind=dp), DIMENSION(0:115) :: xab
91 REAL(kind=dp), DIMENSION(0:115) :: aab
92 REAL(kind=dp) :: a, b, c, rho
93 ! One center - two electron integrals
94 REAL(kind=dp), DIMENSION(:, :), &
95 POINTER :: w
96 TYPE(semi_empirical_mpole_p_type), &
97 POINTER, DIMENSION(:) :: w_mpole
98 ! 1/R^3 residual integral part
99 TYPE(semi_empirical_expns3_p_type), &
100 POINTER, DIMENSION(:) :: expns3_int
101 END TYPE semi_empirical_type
102
103 TYPE semi_empirical_p_type
104 TYPE(semi_empirical_type), POINTER :: se_param
105 END TYPE semi_empirical_p_type
106
107! **************************************************************************************************
108!> \brief Rotation Matrix Type
109!> \author 05.2008 Teodoro Laino [tlaino] - University of Zurich
110! **************************************************************************************************
111 TYPE rotmat_type
112 ! Value of Rotation Matrices
113 REAL(kind=dp), DIMENSION(3, 3) :: sp
114 REAL(kind=dp), DIMENSION(5, 5) :: sd
115 REAL(kind=dp), DIMENSION(6, 3, 3) :: pp
116 REAL(kind=dp), DIMENSION(15, 5, 3) :: pd
117 REAL(kind=dp), DIMENSION(15, 5, 5) :: dd
118 ! Derivatives of Rotation Matrices
119 REAL(kind=dp), DIMENSION(3, 3, 3) :: sp_d
120 REAL(kind=dp), DIMENSION(3, 5, 5) :: sd_d
121 REAL(kind=dp), DIMENSION(3, 6, 3, 3) :: pp_d
122 REAL(kind=dp), DIMENSION(3, 15, 5, 3) :: pd_d
123 REAL(kind=dp), DIMENSION(3, 15, 5, 5) :: dd_d
124 END TYPE rotmat_type
125
126! **************************************************************************************************
127!> \brief Ewald control type (for periodic SE)
128!> \author Teodoro Laino [tlaino] - 12.2008
129! **************************************************************************************************
130 TYPE ewald_gks_type
131 REAL(kind=dp) :: alpha
132 TYPE(dg_type), POINTER :: dg
133 TYPE(pw_pool_type), POINTER :: pw_pool
134 END TYPE ewald_gks_type
135
136 TYPE se_int_control_type
137 LOGICAL :: shortrange
138 LOGICAL :: do_ewald_r3
139 LOGICAL :: do_ewald_gks
140 LOGICAL :: pc_coulomb_int
141 INTEGER :: integral_screening
142 INTEGER :: max_multipole
143 TYPE(ewald_gks_type) :: ewald_gks
144 END TYPE se_int_control_type
145
146! **************************************************************************************************
147!> \brief Store the value of the tapering function and possibly its derivative
148!> for screened integrals
149! **************************************************************************************************
150 TYPE se_int_screen_type
151 REAL(kind=dp) :: ft, dft
152 END TYPE se_int_screen_type
153
154! **************************************************************************************************
155!> \brief Taper type use in semi-empirical calculations
156! **************************************************************************************************
157 TYPE se_taper_type
158 TYPE(taper_type), POINTER :: taper
159 TYPE(taper_type), POINTER :: taper_cou
160 TYPE(taper_type), POINTER :: taper_exc
161 TYPE(taper_type), POINTER :: taper_lrc
162 ! This taper is for KDSO-D integrals
163 TYPE(taper_type), POINTER :: taper_add
164 END TYPE se_taper_type
165
166 PUBLIC :: semi_empirical_type, &
167 semi_empirical_p_type, &
168 semi_empirical_create, &
169 semi_empirical_release, &
170 rotmat_type, &
171 rotmat_create, &
172 rotmat_release, &
173 get_se_param, &
174 write_se_param, &
175 se_int_control_type, &
176 setup_se_int_control_type, &
177 se_int_screen_type, &
178 se_taper_type, &
179 se_taper_release, &
180 se_taper_create
181
182CONTAINS
183
184! **************************************************************************************************
185!> \brief Allocate semi-empirical type
186!> \param sep ...
187! **************************************************************************************************
188 SUBROUTINE semi_empirical_create(sep)
189 TYPE(semi_empirical_type), POINTER :: sep
190
191 cpassert(.NOT. ASSOCIATED(sep))
192 ALLOCATE (sep)
193 ALLOCATE (sep%beta(0:3))
194 ALLOCATE (sep%sto_exponents(0:3))
195 ALLOCATE (sep%zn(0:3))
196 NULLIFY (sep%basis)
197 NULLIFY (sep%w)
198 NULLIFY (sep%w_mpole)
199 NULLIFY (sep%expns3_int)
200 CALL zero_se_param(sep)
201
202 END SUBROUTINE semi_empirical_create
203
204! **************************************************************************************************
205!> \brief Deallocate the semi-empirical type
206!> \param sep ...
207! **************************************************************************************************
208 SUBROUTINE semi_empirical_release(sep)
209
210 TYPE(semi_empirical_type), POINTER :: sep
211
212 INTEGER :: i
213
214 IF (ASSOCIATED(sep)) THEN
215 CALL deallocate_sto_basis_set(sep%basis)
216 CALL semi_empirical_mpole_p_release(sep%w_mpole)
217 IF (ASSOCIATED(sep%beta)) THEN
218 DEALLOCATE (sep%beta)
219 END IF
220 IF (ASSOCIATED(sep%sto_exponents)) THEN
221 DEALLOCATE (sep%sto_exponents)
222 END IF
223 IF (ASSOCIATED(sep%zn)) THEN
224 DEALLOCATE (sep%zn)
225 END IF
226 IF (ASSOCIATED(sep%w)) THEN
227 DEALLOCATE (sep%w)
228 END IF
229 IF (ASSOCIATED(sep%expns3_int)) THEN
230 DO i = 1, SIZE(sep%expns3_int)
231 CALL semi_empirical_expns3_release(sep%expns3_int(i)%expns3)
232 END DO
233 DEALLOCATE (sep%expns3_int)
234 END IF
235 DEALLOCATE (sep)
236 END IF
237
238 END SUBROUTINE semi_empirical_release
239
240! **************************************************************************************************
241!> \brief Zero the whole semi-empirical type
242!> \param sep ...
243! **************************************************************************************************
244 SUBROUTINE zero_se_param(sep)
245 TYPE(semi_empirical_type), POINTER :: sep
246
247 cpassert(ASSOCIATED(sep))
248 sep%defined = .false.
249 sep%dorb = .false.
250 sep%extended_basis_set = .false.
251 sep%p_orbitals_on_h = .false.
252 sep%name = ""
253 sep%typ = huge(0)
254 sep%core_size = huge(0)
255 sep%atm_int_size = huge(0)
256 sep%z = huge(0)
257 sep%zeff = huge(0.0_dp)
258 sep%natorb = 0
259 sep%ngauss = 0
260 sep%eheat = huge(0.0_dp)
261
262 sep%zn = 0.0_dp
263 sep%sto_exponents = 0.0_dp
264 sep%beta = 0.0_dp
265
266 sep%uss = 0.0_dp !eV
267 sep%upp = 0.0_dp !eV
268 sep%udd = 0.0_dp !eV
269 sep%uff = 0.0_dp
270 sep%alp = 0.0_dp
271 sep%eisol = 0.0_dp
272 sep%nr = 1
273 sep%acoul = 0.0_dp
274 sep%de = 0.0_dp
275 sep%ass = 0.0_dp
276 sep%asp = 0.0_dp
277 sep%app = 0.0_dp
278 sep%gss = 0.0_dp
279 sep%gsp = 0.0_dp
280 sep%gpp = 0.0_dp
281 sep%gp2 = 0.0_dp
282 sep%gsd = 0.0_dp
283 sep%gpd = 0.0_dp
284 sep%gdd = 0.0_dp
285 sep%hsp = 0.0_dp
286 sep%dd = 0.0_dp
287 sep%qq = 0.0_dp
288 sep%am = 0.0_dp
289 sep%ad = 0.0_dp
290 sep%aq = 0.0_dp
291
292 sep%fn1 = 0.0_dp
293 sep%fn2 = 0.0_dp
294 sep%fn3 = 0.0_dp
295 sep%bfn1 = 0.0_dp
296 sep%bfn2 = 0.0_dp
297 sep%bfn3 = 0.0_dp
298
299 sep%pre = 0.0_dp
300 sep%d = 0.0_dp
301
302 sep%xab = 0.0_dp
303 sep%aab = 0.0_dp
304 sep%a = 0.0_dp
305 sep%b = 0.0_dp
306 sep%c = 0.0_dp
307 sep%rho = 0.0_dp
308
309 sep%f0dd = 0.0_dp
310 sep%f2dd = 0.0_dp
311 sep%f4dd = 0.0_dp
312 sep%f0sd = 0.0_dp
313 sep%f0pd = 0.0_dp
314 sep%f2pd = 0.0_dp
315 sep%g1pd = 0.0_dp
316 sep%g2sd = 0.0_dp
317 sep%g3pd = 0.0_dp
318 sep%ko = 0.0_dp
319 sep%cs = 0.0_dp
320 sep%onec2el = 0.0_dp
321
322 END SUBROUTINE zero_se_param
323
324! **************************************************************************************************
325!> \brief Get info from the semi-empirical type
326!> \param sep ...
327!> \param name ...
328!> \param typ ...
329!> \param defined ...
330!> \param z ...
331!> \param zeff ...
332!> \param natorb ...
333!> \param eheat ...
334!> \param beta ...
335!> \param sto_exponents ...
336!> \param uss ...
337!> \param upp ...
338!> \param udd ...
339!> \param uff ...
340!> \param alp ...
341!> \param eisol ...
342!> \param gss ...
343!> \param gsp ...
344!> \param gpp ...
345!> \param gp2 ...
346!> \param acoul ...
347!> \param nr ...
348!> \param de ...
349!> \param ass ...
350!> \param asp ...
351!> \param app ...
352!> \param hsp ...
353!> \param gsd ...
354!> \param gpd ...
355!> \param gdd ...
356!> \param ppddg ...
357!> \param dpddg ...
358!> \param ngauss ...
359! **************************************************************************************************
360 SUBROUTINE get_se_param(sep, name, typ, defined, z, zeff, natorb, eheat, &
361 beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, &
362 acoul, nr, de, ass, asp, app, hsp, gsd, gpd, gdd, ppddg, dpddg, ngauss)
363
364 TYPE(semi_empirical_type), POINTER :: sep
365 CHARACTER(LEN=default_string_length), &
366 INTENT(OUT), OPTIONAL :: name
367 INTEGER, INTENT(OUT), OPTIONAL :: typ
368 LOGICAL, INTENT(OUT), OPTIONAL :: defined
369 INTEGER, INTENT(OUT), OPTIONAL :: z
370 REAL(kind=dp), INTENT(OUT), OPTIONAL :: zeff
371 INTEGER, INTENT(OUT), OPTIONAL :: natorb
372 REAL(kind=dp), OPTIONAL :: eheat
373 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: beta, sto_exponents
374 REAL(kind=dp), OPTIONAL :: uss, upp, udd, uff, alp, eisol, gss, &
375 gsp, gpp, gp2, acoul
376 INTEGER, INTENT(OUT), OPTIONAL :: nr
377 REAL(kind=dp), OPTIONAL :: de, ass, asp, app, hsp, gsd, gpd, gdd
378 REAL(kind=dp), DIMENSION(2), OPTIONAL :: ppddg, dpddg
379 INTEGER, INTENT(OUT), OPTIONAL :: ngauss
380
381 IF (ASSOCIATED(sep)) THEN
382 IF (PRESENT(name)) name = sep%name
383 IF (PRESENT(typ)) typ = sep%typ
384 IF (PRESENT(defined)) defined = sep%defined
385 IF (PRESENT(z)) z = sep%z
386 IF (PRESENT(zeff)) zeff = sep%zeff
387 IF (PRESENT(natorb)) natorb = sep%natorb
388 IF (PRESENT(eheat)) eheat = sep%eheat
389 IF (PRESENT(beta)) beta => sep%beta
390 IF (PRESENT(sto_exponents)) sto_exponents => sep%sto_exponents
391 IF (PRESENT(ngauss)) ngauss = sep%ngauss
392 IF (PRESENT(uss)) uss = sep%uss
393 IF (PRESENT(upp)) upp = sep%upp
394 IF (PRESENT(udd)) udd = sep%udd
395 IF (PRESENT(uff)) uff = sep%uff
396 IF (PRESENT(alp)) alp = sep%alp
397 IF (PRESENT(eisol)) eisol = sep%eisol
398 IF (PRESENT(nr)) nr = sep%nr
399 IF (PRESENT(acoul)) acoul = sep%acoul
400 IF (PRESENT(de)) de = sep%de
401 IF (PRESENT(ass)) ass = sep%ass
402 IF (PRESENT(asp)) asp = sep%asp
403 IF (PRESENT(app)) app = sep%app
404 IF (PRESENT(gss)) gss = sep%gss
405 IF (PRESENT(gsp)) gsp = sep%gsp
406 IF (PRESENT(gpp)) gpp = sep%gpp
407 IF (PRESENT(gp2)) gp2 = sep%gp2
408 IF (PRESENT(hsp)) hsp = sep%hsp
409 IF (PRESENT(gsd)) gsd = sep%gsd
410 IF (PRESENT(gpd)) gpd = sep%gpd
411 IF (PRESENT(gdd)) gdd = sep%gdd
412 IF (PRESENT(ppddg)) ppddg = sep%pre
413 IF (PRESENT(dpddg)) dpddg = sep%d
414 ELSE
415 cpabort("The pointer sep is not associated")
416 END IF
417
418 END SUBROUTINE get_se_param
419
420! **************************************************************************************************
421!> \brief Set info from the semi-empirical type
422!> \param sep ...
423!> \param name ...
424!> \param typ ...
425!> \param defined ...
426!> \param z ...
427!> \param zeff ...
428!> \param natorb ...
429!> \param eheat ...
430!> \param beta ...
431!> \param sto_exponents ...
432!> \param uss ...
433!> \param upp ...
434!> \param udd ...
435!> \param uff ...
436!> \param alp ...
437!> \param eisol ...
438!> \param gss ...
439!> \param gsp ...
440!> \param gpp ...
441!> \param gp2 ...
442!> \param acoul ...
443!> \param nr ...
444!> \param de ...
445!> \param ass ...
446!> \param asp ...
447!> \param app ...
448!> \param hsp ...
449!> \param gsd ...
450!> \param gpd ...
451!> \param gdd ...
452!> \param ppddg ...
453!> \param dpddg ...
454!> \param ngauss ...
455! **************************************************************************************************
456 SUBROUTINE set_se_param(sep, name, typ, defined, z, zeff, natorb, eheat, &
457 beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, &
458 acoul, nr, de, ass, asp, app, hsp, gsd, gpd, gdd, ppddg, dpddg, ngauss)
459
460 TYPE(semi_empirical_type), POINTER :: sep
461 CHARACTER(LEN=default_string_length), INTENT(IN), &
462 OPTIONAL :: name
463 INTEGER, INTENT(IN), OPTIONAL :: typ
464 LOGICAL, INTENT(IN), OPTIONAL :: defined
465 INTEGER, INTENT(IN), OPTIONAL :: z
466 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff
467 INTEGER, INTENT(IN), OPTIONAL :: natorb
468 REAL(kind=dp), OPTIONAL :: eheat
469 REAL(dp), DIMENSION(0:), OPTIONAL :: beta
470 REAL(kind=dp), DIMENSION(:), OPTIONAL :: sto_exponents
471 REAL(kind=dp), OPTIONAL :: uss, upp, udd, uff, alp, eisol, gss, &
472 gsp, gpp, gp2, acoul
473 INTEGER, INTENT(IN), OPTIONAL :: nr
474 REAL(kind=dp), OPTIONAL :: de, ass, asp, app, hsp, gsd, gpd, gdd
475 REAL(dp), DIMENSION(2), OPTIONAL :: ppddg, dpddg
476 INTEGER, INTENT(IN), OPTIONAL :: ngauss
477
478 IF (ASSOCIATED(sep)) THEN
479 IF (PRESENT(name)) sep%name = name
480 IF (PRESENT(typ)) sep%typ = typ
481 IF (PRESENT(defined)) sep%defined = defined
482 IF (PRESENT(z)) sep%z = z
483 IF (PRESENT(zeff)) sep%zeff = zeff
484 IF (PRESENT(natorb)) sep%natorb = natorb
485 IF (PRESENT(eheat)) sep%eheat = eheat
486 IF (PRESENT(beta)) sep%beta = beta
487 IF (PRESENT(sto_exponents)) sep%sto_exponents = sto_exponents
488 IF (PRESENT(ngauss)) sep%ngauss = ngauss
489 IF (PRESENT(uss)) sep%uss = uss
490 IF (PRESENT(upp)) sep%upp = upp
491 IF (PRESENT(udd)) sep%udd = udd
492 IF (PRESENT(uff)) sep%uff = uff
493 IF (PRESENT(alp)) sep%alp = alp
494 IF (PRESENT(eisol)) sep%eisol = eisol
495 IF (PRESENT(acoul)) sep%acoul = acoul
496 IF (PRESENT(nr)) sep%nr = nr
497 IF (PRESENT(de)) sep%de = de
498 IF (PRESENT(ass)) sep%ass = ass
499 IF (PRESENT(asp)) sep%asp = asp
500 IF (PRESENT(app)) sep%app = app
501 IF (PRESENT(gss)) sep%gss = gss
502 IF (PRESENT(gsp)) sep%gsp = gsp
503 IF (PRESENT(gpp)) sep%gpp = gpp
504 IF (PRESENT(gp2)) sep%gp2 = gp2
505 IF (PRESENT(hsp)) sep%hsp = hsp
506 IF (PRESENT(gsd)) sep%gsd = gsd
507 IF (PRESENT(gpd)) sep%gpd = gpd
508 IF (PRESENT(gdd)) sep%gdd = gdd
509 IF (PRESENT(ppddg)) sep%pre = ppddg
510 IF (PRESENT(dpddg)) sep%d = dpddg
511 ELSE
512 cpabort("The pointer sep is not associated")
513 END IF
514
515 END SUBROUTINE set_se_param
516
517! **************************************************************************************************
518!> \brief Creates rotmat type
519!> \param rotmat ...
520! **************************************************************************************************
521 SUBROUTINE rotmat_create(rotmat)
522 TYPE(rotmat_type), POINTER :: rotmat
523
524 cpassert(.NOT. ASSOCIATED(rotmat))
525 ALLOCATE (rotmat)
526
527 END SUBROUTINE rotmat_create
528
529! **************************************************************************************************
530!> \brief Releases rotmat type
531!> \param rotmat ...
532! **************************************************************************************************
533 SUBROUTINE rotmat_release(rotmat)
534 TYPE(rotmat_type), POINTER :: rotmat
535
536 IF (ASSOCIATED(rotmat)) THEN
537 DEALLOCATE (rotmat)
538 END IF
539
540 END SUBROUTINE rotmat_release
541
542! **************************************************************************************************
543!> \brief Setup the Semiempirical integral control type
544!> \param se_int_control ...
545!> \param shortrange ...
546!> \param do_ewald_r3 ...
547!> \param do_ewald_gks ...
548!> \param integral_screening ...
549!> \param max_multipole ...
550!> \param pc_coulomb_int ...
551!> \author Teodoro Laino [tlaino] - 12.2008
552! **************************************************************************************************
553 SUBROUTINE setup_se_int_control_type(se_int_control, shortrange, do_ewald_r3, &
554 do_ewald_gks, integral_screening, max_multipole, pc_coulomb_int)
555 TYPE(se_int_control_type) :: se_int_control
556 LOGICAL, INTENT(IN) :: shortrange, do_ewald_r3, do_ewald_gks
557 INTEGER, INTENT(IN) :: integral_screening, max_multipole
558 LOGICAL, INTENT(IN) :: pc_coulomb_int
559
560 se_int_control%shortrange = shortrange
561 se_int_control%do_ewald_r3 = do_ewald_r3
562 se_int_control%integral_screening = integral_screening
563 ! This makes the assignment independent of the value of the different constants
564 SELECT CASE (max_multipole)
565 CASE (do_multipole_none)
566 se_int_control%max_multipole = -1
567 CASE (do_multipole_charge)
568 se_int_control%max_multipole = 0
569 CASE (do_multipole_dipole)
570 se_int_control%max_multipole = 1
571 CASE (do_multipole_quadrupole)
572 se_int_control%max_multipole = 2
573 END SELECT
574
575 se_int_control%do_ewald_gks = do_ewald_gks
576 se_int_control%pc_coulomb_int = pc_coulomb_int
577 NULLIFY (se_int_control%ewald_gks%dg, se_int_control%ewald_gks%pw_pool)
578
579 END SUBROUTINE setup_se_int_control_type
580
581! **************************************************************************************************
582!> \brief Creates the taper type used in SE calculations
583!> \param se_taper ...
584!> \param integral_screening ...
585!> \param do_ewald ...
586!> \param taper_cou ...
587!> \param range_cou ...
588!> \param taper_exc ...
589!> \param range_exc ...
590!> \param taper_scr ...
591!> \param range_scr ...
592!> \param taper_lrc ...
593!> \param range_lrc ...
594!> \author Teodoro Laino [tlaino] - 03.2009
595! **************************************************************************************************
596 SUBROUTINE se_taper_create(se_taper, integral_screening, do_ewald, &
597 taper_cou, range_cou, taper_exc, range_exc, taper_scr, range_scr, &
598 taper_lrc, range_lrc)
599 TYPE(se_taper_type), POINTER :: se_taper
600 INTEGER, INTENT(IN) :: integral_screening
601 LOGICAL, INTENT(IN) :: do_ewald
602 REAL(kind=dp), INTENT(IN) :: taper_cou, range_cou, taper_exc, &
603 range_exc, taper_scr, range_scr, &
604 taper_lrc, range_lrc
605
606 cpassert(.NOT. ASSOCIATED(se_taper))
607 ALLOCATE (se_taper)
608 NULLIFY (se_taper%taper)
609 NULLIFY (se_taper%taper_cou)
610 NULLIFY (se_taper%taper_exc)
611 NULLIFY (se_taper%taper_lrc)
612 NULLIFY (se_taper%taper_add)
613 ! Create the sub-typo taper
614 CALL taper_create(se_taper%taper_cou, taper_cou, range_cou)
615 CALL taper_create(se_taper%taper_exc, taper_exc, range_exc)
616 IF (integral_screening == do_se_is_kdso_d) THEN
617 CALL taper_create(se_taper%taper_add, taper_scr, range_scr)
618 END IF
619 IF ((integral_screening /= do_se_is_slater) .AND. do_ewald) THEN
620 CALL taper_create(se_taper%taper_lrc, taper_lrc, range_lrc)
621 END IF
622 END SUBROUTINE se_taper_create
623
624! **************************************************************************************************
625!> \brief Releases the taper type used in SE calculations
626!> \param se_taper ...
627!> \author Teodoro Laino [tlaino] - 03.2009
628! **************************************************************************************************
629 SUBROUTINE se_taper_release(se_taper)
630 TYPE(se_taper_type), POINTER :: se_taper
631
632 IF (ASSOCIATED(se_taper)) THEN
633 CALL taper_release(se_taper%taper_cou)
634 CALL taper_release(se_taper%taper_exc)
635 CALL taper_release(se_taper%taper_lrc)
636 CALL taper_release(se_taper%taper_add)
637
638 DEALLOCATE (se_taper)
639 END IF
640 END SUBROUTINE se_taper_release
641
642! **************************************************************************************************
643!> \brief Writes the semi-empirical type
644!> \param sep ...
645!> \param subsys_section ...
646!> \par History
647!> 04.2008 Teodoro Laino [tlaino] - University of Zurich: rewriting with
648!> support for the whole set of parameters
649! **************************************************************************************************
650 SUBROUTINE write_se_param(sep, subsys_section)
651
652 TYPE(semi_empirical_type), POINTER :: sep
653 TYPE(section_vals_type), POINTER :: subsys_section
654
655 CHARACTER(LEN=1), DIMENSION(0:3), PARAMETER :: orb_lab = (/"S", "P", "D", "F"/)
656 CHARACTER(LEN=2), DIMENSION(0:3), PARAMETER :: z_lab = (/"ZS", "ZP", "ZD", "ZF"/)
657 CHARACTER(LEN=3), DIMENSION(0:3), PARAMETER :: zeta_lab = (/"ZSN", "ZPN", "ZDN", "ZFN"/)
658 CHARACTER(LEN=5), DIMENSION(0:3), PARAMETER :: &
659 beta_lab = (/"BETAS", "BETAP", "BETAD", "BETAF"/)
660 CHARACTER(LEN=default_string_length) :: i_string, name
661 INTEGER :: i, l, natorb, ngauss, nr, output_unit, &
662 typ, z
663 LOGICAL :: defined
664 REAL(kind=dp) :: acoul, alp, app, asp, ass, de, eheat, &
665 eisol, gp2, gpp, gsp, gss, hsp, udd, &
666 uff, upp, uss, zeff
667 CHARACTER(LEN=3), DIMENSION(0:3), PARAMETER :: u_lab = (/"USS", "UPP", "UDD", "UFF"/)
668
669 REAL(kind=dp), DIMENSION(0:3) :: u
670 REAL(kind=dp), DIMENSION(2) :: dpddg, ppddg
671 REAL(kind=dp), DIMENSION(:), POINTER :: beta, sexp
672 TYPE(cp_logger_type), POINTER :: logger
673
674 NULLIFY (logger)
675 logger => cp_get_default_logger()
676 IF (ASSOCIATED(sep) .AND. btest(cp_print_key_should_output(logger%iter_info, subsys_section, &
677 "PRINT%KINDS/SE_PARAMETERS"), cp_p_file)) THEN
678
679 output_unit = cp_print_key_unit_nr(logger, subsys_section, "PRINT%KINDS/SE_PARAMETERS", &
680 extension=".Log")
681
682 IF (output_unit > 0) THEN
683 CALL get_se_param(sep, name=name, typ=typ, defined=defined, &
684 z=z, zeff=zeff, natorb=natorb, eheat=eheat, beta=beta, &
685 sto_exponents=sexp, uss=uss, upp=upp, udd=udd, uff=uff, &
686 alp=alp, eisol=eisol, gss=gss, gsp=gsp, gpp=gpp, gp2=gp2, &
687 de=de, ass=ass, asp=asp, app=app, hsp=hsp, ppddg=ppddg, &
688 acoul=acoul, nr=nr, dpddg=dpddg, ngauss=ngauss)
689
690 u(0) = uss
691 u(1) = upp
692 u(2) = udd
693 u(3) = uff
694
695 SELECT CASE (typ)
696 CASE DEFAULT
697 cpabort("Semiempirical method unknown")
698 CASE (do_method_am1)
699 WRITE (unit=output_unit, fmt="(/,A,T35,A,T67,A14)") &
700 " Semi empirical parameters: ", "Austin Model 1 (AM1)", trim(name)
701 CASE (do_method_rm1)
702 WRITE (unit=output_unit, fmt="(/,A,T35,A,T67,A14)") &
703 " Semi empirical parameters: ", "Recife Model 1 (RM1)", trim(name)
704 CASE (do_method_pm3)
705 WRITE (unit=output_unit, fmt="(/,A,T35,A,T67,A14)") &
706 " Semi empirical parameters: ", "Parametric Method 3 (PM3) ", trim(name)
707 CASE (do_method_pnnl)
708 WRITE (unit=output_unit, fmt="(/,A,T35,A,T67,A14)") &
709 " Semi empirical parameters: ", "PNNL method ", trim(name)
710 CASE (do_method_pm6)
711 WRITE (unit=output_unit, fmt="(/,A,T35,A,T67,A14)") &
712 " Semi empirical parameters: ", "Parametric Method 6 (PM6) ", trim(name)
713 CASE (do_method_pm6fm)
714 WRITE (unit=output_unit, fmt="(/,A,T35,A,T67,A14)") &
715 " Semi empirical parameters: ", "Parametric Method 6 (PM6-FM) ", trim(name)
716 CASE (do_method_pdg)
717 WRITE (unit=output_unit, fmt="(/,A,T35,A,T67,A14)") &
718 " Semi empirical parameters: ", "PDDG/PM3 ", trim(name)
719 CASE (do_method_mndo)
720 WRITE (unit=output_unit, fmt="(/,A,T35,A,T67,A14)") &
721 " Semi empirical parameters: ", "MNDO ", trim(name)
722 CASE (do_method_mndod)
723 WRITE (unit=output_unit, fmt="(/,A,T35,A,T67,A14)") &
724 " Semi empirical parameters: ", "MNDOD", trim(name)
725 END SELECT
726
727 ! If defined print all its semi-empirical parameters
728 IF (defined) THEN
729 WRITE (unit=output_unit, fmt="(T16,A,T71,F10.2)") &
730 "Effective core charge:", zeff
731 WRITE (unit=output_unit, fmt="(T16,A,T71,I10)") &
732 "Number of orbitals:", natorb, &
733 "Basis set expansion (STO-NG)", ngauss
734 WRITE (unit=output_unit, fmt="(T16,A,T66,F15.5)") &
735 "Atomic heat of formation [kcal/mol]:", eheat*kcalmol
736 DO l = 0, 3
737 IF (abs(beta(l)) > 0._dp) THEN
738 WRITE (unit=output_unit, fmt="(T16,A,I2)") "Parameters for Shell: ", l
739 WRITE (unit=output_unit, fmt="(T22,A5,T30,A,T64,F17.4)") &
740 adjustr(z_lab(l)), "- "//"Slater Exponent for "//orb_lab(l)//" [A]: ", sexp(l)
741 WRITE (unit=output_unit, fmt="(T22,A5,T30,A,T64,F17.4)") &
742 adjustr(u_lab(l)), "- "//"One Center Energy for "//orb_lab(l)//" [eV]: ", u(l)*evolt
743 WRITE (unit=output_unit, fmt="(T22,A5,T30,A,T64,F17.4)") &
744 adjustr(beta_lab(l)), "- "//"Beta Parameter for "//orb_lab(l)//" [eV]: ", beta(l)*evolt
745 WRITE (unit=output_unit, fmt="(T22,A5,T30,A,T64,F17.4)") &
746 adjustr(zeta_lab(l)), "- "//"Internal Exponent for "//orb_lab(l)//" [a.u.]: ", sep%zn(l)
747 END IF
748 END DO
749 WRITE (unit=output_unit, fmt="(/,T16,A)") "Additional Parameters (Derived or Fitted):"
750 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
751 adjustr("ALP"), "- "//"Alpha Parameter for Core [A^-1]: ", alp/angstrom
752 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
753 adjustr("EISOL"), "- "//"Atomic Energy (Calculated) [eV]: ", eisol*evolt
754 ! One center Two electron Integrals
755 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
756 adjustr("GSS"), "- "//"One Center Integral (SS ,SS ) [eV]: ", gss*evolt
757 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
758 adjustr("GSP"), "- "//"One Center Integral (SS ,PP ) [eV]: ", gsp*evolt
759 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
760 adjustr("GPP"), "- "//"One Center Integral (PP ,PP ) [eV]: ", gpp*evolt
761 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
762 adjustr("GP2"), "- "//"One Center Integral (PP*,PP*) [eV]: ", gp2*evolt
763 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
764 adjustr("HSP"), "- "//"One Center Integral (SP ,SP ) [eV]: ", hsp*evolt
765 ! Slater Condon Parameters
766 IF (sep%dorb) THEN
767 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
768 adjustr("F0DD"), "- "//"Slater Condon Parameter F0DD [eV]: ", sep%f0dd
769 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
770 adjustr("F2DD"), "- "//"Slater Condon Parameter F2DD [eV]: ", sep%f2dd
771 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
772 adjustr("F4DD"), "- "//"Slater Condon Parameter F4DD [eV]: ", sep%f4dd
773 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
774 adjustr("FOSD"), "- "//"Slater Condon Parameter FOSD [eV]: ", sep%f0sd
775 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
776 adjustr("G2SD"), "- "//"Slater Condon Parameter G2SD [eV]: ", sep%g2sd
777 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
778 adjustr("F0PD"), "- "//"Slater Condon Parameter F0PD [eV]: ", sep%f0pd
779 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
780 adjustr("F2PD"), "- "//"Slater Condon Parameter F2PD [eV]: ", sep%f2pd
781 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
782 adjustr("G1PD"), "- "//"Slater Condon Parameter G1PD [eV]: ", sep%g1pd
783 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
784 adjustr("G3PD"), "- "//"Slater Condon Parameter G3PD [eV]: ", sep%g3pd
785 END IF
786 ! Charge Separation
787 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
788 adjustr("DD2"), "- "//"Charge Separation SP, L=1 [bohr]: ", sep%cs(2)
789 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
790 adjustr("DD3"), "- "//"Charge Separation PP, L=2 [bohr]: ", sep%cs(3)
791 IF (sep%dorb) THEN
792 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
793 adjustr("DD4"), "- "//"Charge Separation SD, L=2 [bohr]: ", sep%cs(4)
794 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
795 adjustr("DD5"), "- "//"Charge Separation PD, L=1 [bohr]: ", sep%cs(5)
796 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
797 adjustr("DD6"), "- "//"Charge Separation DD, L=2 [bohr]: ", sep%cs(6)
798 END IF
799 ! Klopman-Ohno Terms
800 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
801 adjustr("PO1"), "- "//"Klopman-Ohno term, SS, L=0 [bohr]: ", sep%ko(1)
802 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
803 adjustr("PO2"), "- "//"Klopman-Ohno term, SP, L=1 [bohr]: ", sep%ko(2)
804 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
805 adjustr("PO3"), "- "//"Klopman-Ohno term, PP, L=2 [bohr]: ", sep%ko(3)
806 IF (sep%dorb) THEN
807 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
808 adjustr("PO4"), "- "//"Klopman-Ohno term, SD, L=2 [bohr]: ", sep%ko(4)
809 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
810 adjustr("PO5"), "- "//"Klopman-Ohno term, PD, L=1 [bohr]: ", sep%ko(5)
811 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
812 adjustr("PO6"), "- "//"Klopman-Ohno term, DD, L=2 [bohr]: ", sep%ko(6)
813 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
814 adjustr("PO7"), "- "//"Klopman-Ohno term, PP, L=0 [bohr]: ", sep%ko(7)
815 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
816 adjustr("PO8"), "- "//"Klopman-Ohno term, DD, L=0 [bohr]: ", sep%ko(8)
817 END IF
818 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
819 adjustr("PO9"), "- "//"Klopman-Ohno term, CORE [bohr]: ", sep%ko(9)
820 SELECT CASE (typ)
821 CASE (do_method_am1, do_method_rm1, do_method_pm3, do_method_pdg, do_method_pnnl)
822 IF (typ == do_method_pnnl) THEN
823 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
824 adjustr("ASS"), "- "//" SS polarization [au]: ", sep%ass
825 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
826 adjustr("ASP"), "- "//" SP polarization [au]: ", sep%asp
827 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
828 adjustr("APP"), "- "//" PP polarization[au]: ", sep%app
829 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
830 adjustr("DE"), "- "//" Dispersion Parameter [eV]: ", sep%de*evolt
831 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
832 adjustr("ACOUL"), "- "//" Slater parameter: ", sep%acoul
833 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,I12)") &
834 adjustr("NR"), "- "//" Slater parameter: ", sep%nr
835 ELSEIF ((typ == do_method_am1 .OR. typ == do_method_rm1) .AND. sep%z == 5) THEN
836 ! Standard case
837 DO i = 1, SIZE(sep%bfn1, 1)
838 i_string = cp_to_string(i)
839 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
840 adjustr("FN1"//trim(adjustl(i_string))//"_ALL"), &
841 "- "//"Core-Core VDW, Multiplier [a.u.]: ", sep%bfn1(i, 1)
842 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
843 adjustr("FN2"//trim(adjustl(i_string))//"_ALL"), &
844 "- "//"Core-Core VDW, Exponent [a.u.]: ", sep%bfn2(i, 1)
845 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
846 adjustr("FN3"//trim(adjustl(i_string))//"_ALL"), &
847 "- "//"Core-Core VDW, Position [a.u.]: ", sep%bfn3(i, 1)
848 END DO
849 ! Special Case : Hydrogen
850 DO i = 1, SIZE(sep%bfn1, 1)
851 i_string = cp_to_string(i)
852 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
853 adjustr("FN1"//trim(adjustl(i_string))//"_H"), &
854 "- "//"Core-Core VDW, Multiplier [a.u.]: ", sep%bfn1(i, 2)
855 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
856 adjustr("FN2"//trim(adjustl(i_string))//"_H"), &
857 "- "//"Core-Core VDW, Exponent [a.u.]: ", sep%bfn2(i, 2)
858 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
859 adjustr("FN3"//trim(adjustl(i_string))//"_H"), &
860 "- "//"Core-Core VDW, Position [a.u.]: ", sep%bfn3(i, 2)
861 END DO
862 ! Special Case : Carbon
863 DO i = 1, SIZE(sep%bfn1, 1)
864 i_string = cp_to_string(i)
865 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
866 adjustr("FN1"//trim(adjustl(i_string))//"_C"), &
867 "- "//"Core-Core VDW, Multiplier [a.u.]: ", sep%bfn1(i, 3)
868 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
869 adjustr("FN2"//trim(adjustl(i_string))//"_C"), &
870 "- "//"Core-Core VDW, Exponent [a.u.]: ", sep%bfn2(i, 3)
871 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
872 adjustr("FN3"//trim(adjustl(i_string))//"_C"), &
873 "- "//"Core-Core VDW, Position [a.u.]: ", sep%bfn3(i, 3)
874 END DO
875 ! Special Case : Halogens
876 DO i = 1, SIZE(sep%bfn1, 1)
877 i_string = cp_to_string(i)
878 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
879 adjustr("FN1"//trim(adjustl(i_string))//"_HALO"), &
880 "- "//"Core-Core VDW, Multiplier [a.u.]: ", sep%bfn1(i, 4)
881 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
882 adjustr("FN2"//trim(adjustl(i_string))//"_HALO"), &
883 "- "//"Core-Core VDW, Exponent [a.u.]: ", sep%bfn2(i, 4)
884 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
885 adjustr("FN3"//trim(adjustl(i_string))//"_HALO"), &
886 "- "//"Core-Core VDW, Position [a.u.]: ", sep%bfn3(i, 4)
887 END DO
888 ELSE
889 DO i = 1, SIZE(sep%fn1, 1)
890 i_string = cp_to_string(i)
891 ! Skip the printing of params that are zero..
892 IF (sep%fn1(i) == 0.0_dp .AND. sep%fn2(i) == 0.0_dp .AND. sep%fn3(i) == 0.0_dp) cycle
893 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
894 adjustr("FN1"//trim(adjustl(i_string))), &
895 "- "//"Core-Core VDW, Multiplier [a.u.]: ", sep%fn1(i)
896 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
897 adjustr("FN2"//trim(adjustl(i_string))), &
898 "- "//"Core-Core VDW, Exponent [a.u.]: ", sep%fn2(i)
899 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T69,F12.4)") &
900 adjustr("FN3"//trim(adjustl(i_string))), &
901 "- "//"Core-Core VDW, Position [a.u.]: ", sep%fn3(i)
902 END DO
903 END IF
904 END SELECT
905 ELSE
906 WRITE (unit=output_unit, fmt="(T55,A)") "Parameters are not defined"
907 END IF
908
909 ! Additional Parameters not common to all semi-empirical methods
910 SELECT CASE (typ)
911 CASE (do_method_pdg)
912 WRITE (unit=output_unit, fmt="(T16,A11,T30,A,T52,F14.10,T67,F14.10)") &
913 adjustr("d_PDDG"), "- "//"Exponent [A^-1]:", dpddg/angstrom, &
914 adjustr("P_PDDG"), "- "//"Parameter [eV]:", ppddg*evolt
915 END SELECT
916 END IF
917 CALL cp_print_key_finished_output(output_unit, logger, subsys_section, &
918 "PRINT%KINDS/SE_PARAMETERS")
919 END IF
920 END SUBROUTINE write_se_param
921
922END MODULE semi_empirical_types
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
basis_set_types
Definition basis_set_types.F:15
basis_set_types::deallocate_sto_basis_set
subroutine, public deallocate_sto_basis_set(sto_basis_set)
...
Definition basis_set_types.F:1964
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
dg_types
Definition dg_types.F:12
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:250
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:250
input_constants::do_se_is_kdso_d
integer, parameter, public do_se_is_kdso_d
Definition input_constants.F:277
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:250
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:250
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:250
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:250
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:250
input_constants::do_se_is_slater
integer, parameter, public do_se_is_slater
Definition input_constants.F:277
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:250
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:250
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::sp
integer, parameter, public sp
Definition kinds.F:33
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition multipole_types.F:12
multipole_types::do_multipole_quadrupole
integer, parameter, public do_multipole_quadrupole
Definition multipole_types.F:31
multipole_types::do_multipole_dipole
integer, parameter, public do_multipole_dipole
Definition multipole_types.F:31
multipole_types::do_multipole_charge
integer, parameter, public do_multipole_charge
Definition multipole_types.F:31
multipole_types::do_multipole_none
integer, parameter, public do_multipole_none
Definition multipole_types.F:31
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::kcalmol
real(kind=dp), parameter, public kcalmol
Definition physcon.F:171
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
semi_empirical_expns3_types
Definition of the type to handle the 1/R^3 residual integral part.
Definition semi_empirical_expns3_types.F:12
semi_empirical_expns3_types::semi_empirical_expns3_release
subroutine, public semi_empirical_expns3_release(expns3)
Deallocate the semi-empirical type.
Definition semi_empirical_expns3_types.F:69
semi_empirical_mpole_types
Definition of the semi empirical multipole integral expansions types.
Definition semi_empirical_mpole_types.F:12
semi_empirical_mpole_types::semi_empirical_mpole_p_release
subroutine, public semi_empirical_mpole_p_release(mpole)
Deallocate the semi-empirical mpole type.
Definition semi_empirical_mpole_types.F:98
semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12
semi_empirical_types::write_se_param
subroutine, public write_se_param(sep, subsys_section)
Writes the semi-empirical type.
Definition semi_empirical_types.F:651
semi_empirical_types::semi_empirical_create
subroutine, public semi_empirical_create(sep)
Allocate semi-empirical type.
Definition semi_empirical_types.F:189
semi_empirical_types::rotmat_release
subroutine, public rotmat_release(rotmat)
Releases rotmat type.
Definition semi_empirical_types.F:534
semi_empirical_types::se_taper_release
subroutine, public se_taper_release(se_taper)
Releases the taper type used in SE calculations.
Definition semi_empirical_types.F:630
semi_empirical_types::setup_se_int_control_type
subroutine, public setup_se_int_control_type(se_int_control, shortrange, do_ewald_r3, do_ewald_gks, integral_screening, max_multipole, pc_coulomb_int)
Setup the Semiempirical integral control type.
Definition semi_empirical_types.F:555
semi_empirical_types::get_se_param
subroutine, public get_se_param(sep, name, typ, defined, z, zeff, natorb, eheat, beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, acoul, nr, de, ass, asp, app, hsp, gsd, gpd, gdd, ppddg, dpddg, ngauss)
Get info from the semi-empirical type.
Definition semi_empirical_types.F:363
semi_empirical_types::rotmat_create
subroutine, public rotmat_create(rotmat)
Creates rotmat type.
Definition semi_empirical_types.F:522
semi_empirical_types::se_taper_create
subroutine, public se_taper_create(se_taper, integral_screening, do_ewald, taper_cou, range_cou, taper_exc, range_exc, taper_scr, range_scr, taper_lrc, range_lrc)
Creates the taper type used in SE calculations.
Definition semi_empirical_types.F:599
semi_empirical_types::semi_empirical_release
subroutine, public semi_empirical_release(sep)
Deallocate the semi-empirical type.
Definition semi_empirical_types.F:209
taper_types
Definition of the semi empirical parameter types.
Definition taper_types.F:12
taper_types::taper_create
subroutine, public taper_create(taper, rc, range)
Creates taper type.
Definition taper_types.F:44
taper_types::taper_release
subroutine, public taper_release(taper)
Releases taper type.
Definition taper_types.F:65
basis_set_types::sto_basis_set_type
Definition basis_set_types.F:100
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
dg_types::dg_type
Definition dg_types.F:23
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
semi_empirical_expns3_types::semi_empirical_expns3_p_type
1/R^3 expansion type: array of pointers
Definition semi_empirical_expns3_types.F:34
semi_empirical_mpole_types::semi_empirical_mpole_p_type
Semi-empirical integral multipole expansion type - pointer type.
Definition semi_empirical_mpole_types.F:46
semi_empirical_types::rotmat_type
Rotation Matrix Type.
Definition semi_empirical_types.F:111
semi_empirical_types::se_int_control_type
Definition semi_empirical_types.F:136
semi_empirical_types::se_int_screen_type
Store the value of the tapering function and possibly its derivative for screened integrals.
Definition semi_empirical_types.F:150
semi_empirical_types::se_taper_type
Taper type use in semi-empirical calculations.
Definition semi_empirical_types.F:157
semi_empirical_types::semi_empirical_p_type
Definition semi_empirical_types.F:103
semi_empirical_types::semi_empirical_type
Semi-empirical type.
Definition semi_empirical_types.F:57
taper_types::taper_type
Taper type.
Definition taper_types.F:28