(git:374b731)
Loading...
Searching...
No Matches
qmmm_gaussian_input.F
Go to the documentation of this file.
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 Set the QMMM Gaussian Input Environment
10!> \par History
11!> 6.2004 created [tlaino]
12!> \author Teodoro Laino
13! **************************************************************************************************
14MODULE qmmm_gaussian_input
15 USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
16 USE cp_parser_methods, ONLY: parser_get_object,&
17 parser_search_string
18 USE cp_parser_types, ONLY: cp_parser_type,&
19 parser_create,&
20 parser_release
21 USE input_section_types, ONLY: section_vals_type,&
22 section_vals_val_get
23 USE kinds, ONLY: default_string_length,&
24 dp
25 USE mathconstants, ONLY: rootpi
26 USE message_passing, ONLY: mp_para_env_type
27 USE physcon, ONLY: bohr
28 USE qmmm_gaussian_data, ONLY: &
29 g10_a1, g10_a10, g10_a2, g10_a3, g10_a4, g10_a5, g10_a6, g10_a7, g10_a8, g10_a9, g10_b1, &
30 g10_b10, g10_b2, g10_b3, g10_b4, g10_b5, g10_b6, g10_b7, g10_b8, g10_b9, g10_rc, g11_a1, &
31 g11_a10, g11_a11, g11_a2, g11_a3, g11_a4, g11_a5, g11_a6, g11_a7, g11_a8, g11_a9, g11_b1, &
32 g11_b10, g11_b11, g11_b2, g11_b3, g11_b4, g11_b5, g11_b6, g11_b7, g11_b8, g11_b9, g11_rc, &
33 g12_a1, g12_a10, g12_a11, g12_a12, g12_a2, g12_a3, g12_a4, g12_a5, g12_a6, g12_a7, g12_a8, &
34 g12_a9, g12_b1, g12_b10, g12_b11, g12_b12, g12_b2, g12_b3, g12_b4, g12_b5, g12_b6, g12_b7, &
35 g12_b8, g12_b9, g12_rc, g13_a1, g13_a10, g13_a11, g13_a12, g13_a13, g13_a2, g13_a3, &
36 g13_a4, g13_a5, g13_a6, g13_a7, g13_a8, g13_a9, g13_b1, g13_b10, g13_b11, g13_b12, &
37 g13_b13, g13_b2, g13_b3, g13_b4, g13_b5, g13_b6, g13_b7, g13_b8, g13_b9, g13_rc, g14_a1, &
38 g14_a10, g14_a11, g14_a12, g14_a13, g14_a14, g14_a2, g14_a3, g14_a4, g14_a5, g14_a6, &
39 g14_a7, g14_a8, g14_a9, g14_b1, g14_b10, g14_b11, g14_b12, g14_b13, g14_b14, g14_b2, &
40 g14_b3, g14_b4, g14_b5, g14_b6, g14_b7, g14_b8, g14_b9, g14_rc, g15_a1, g15_a10, g15_a11, &
41 g15_a12, g15_a13, g15_a14, g15_a15, g15_a2, g15_a3, g15_a4, g15_a5, g15_a6, g15_a7, &
42 g15_a8, g15_a9, g15_b1, g15_b10, g15_b11, g15_b12, g15_b13, g15_b14, g15_b15, g15_b2, &
43 g15_b3, g15_b4, g15_b5, g15_b6, g15_b7, g15_b8, g15_b9, g15_rc, g16_a1, g16_a10, g16_a11, &
44 g16_a12, g16_a13, g16_a14, g16_a15, g16_a16, g16_a2, g16_a3, g16_a4, g16_a5, g16_a6, &
45 g16_a7, g16_a8, g16_a9, g16_b1, g16_b10, g16_b11, g16_b12, g16_b13, g16_b14, g16_b15, &
46 g16_b16, g16_b2, g16_b3, g16_b4, g16_b5, g16_b6, g16_b7, g16_b8, g16_b9, g16_rc, g17_a1, &
47 g17_a10, g17_a11, g17_a12, g17_a13, g17_a14, g17_a15, g17_a16, g17_a17, g17_a2, g17_a3, &
48 g17_a4, g17_a5, g17_a6, g17_a7, g17_a8, g17_a9, g17_b1, g17_b10, g17_b11, g17_b12, &
49 g17_b13, g17_b14, g17_b15, g17_b16, g17_b17, g17_b2, g17_b3, g17_b4, g17_b5, g17_b6, &
50 g17_b7, g17_b8, g17_b9, g18_a1, g18_a10, g18_a11, g18_a12, g18_a13, g18_a14, g18_a15, &
51 g18_a16, g18_a17, g18_a18, g18_a2, g18_a3, g18_a4, g18_a5, g18_a6, g18_a7, g18_a8, g18_a9, &
52 g18_b1, g18_b10, g18_b11, g18_b12, g18_b13, g18_b14, g18_b15, g18_b16, g18_b17, g18_b18, &
53 g18_b2, g18_b3, g18_b4, g18_b5, g18_b6, g18_b7, g18_b8, g18_b9, g2_a1, g2_a2, g2_b1, &
54 g2_b2, g2_rc, g3_a1, g3_a2, g3_a3, g3_b1, g3_b2, g3_b3, g3_rc, g4_a1, g4_a2, g4_a3, g4_a4, &
55 g4_b1, g4_b2, g4_b3, g4_b4, g4_rc, g5_a1, g5_a2, g5_a3, g5_a4, g5_a5, g5_b1, g5_b2, g5_b3, &
56 g5_b4, g5_b5, g5_rc, g6_a1, g6_a2, g6_a3, g6_a4, g6_a5, g6_a6, g6_b1, g6_b2, g6_b3, g6_b4, &
57 g6_b5, g6_b6, g6_rc, g7_a1, g7_a2, g7_a3, g7_a4, g7_a5, g7_a6, g7_a7, g7_b1, g7_b2, g7_b3, &
58 g7_b4, g7_b5, g7_b6, g7_b7, g7_rc, g8_a1, g8_a2, g8_a3, g8_a4, g8_a5, g8_a6, g8_a7, g8_a8, &
59 g8_b1, g8_b2, g8_b3, g8_b4, g8_b5, g8_b6, g8_b7, g8_b8, g8_rc, g9_a1, g9_a2, g9_a3, g9_a4, &
60 g9_a5, g9_a6, g9_a7, g9_a8, g9_a9, g9_b1, g9_b2, g9_b3, g9_b4, g9_b5, g9_b6, g9_b7, g9_b8, &
61 g9_b9, g9_rc, s10_a1, s10_a10, s10_a2, s10_a3, s10_a4, s10_a5, s10_a6, s10_a7, s10_a8, &
62 s10_a9, s10_b1, s10_b10, s10_b2, s10_b3, s10_b4, s10_b5, s10_b6, s10_b7, s10_b8, s10_b9, &
63 s10_rc, s11_a1, s11_a10, s11_a11, s11_a2, s11_a3, s11_a4, s11_a5, s11_a6, s11_a7, s11_a8, &
64 s11_a9, s11_b1, s11_b10, s11_b11, s11_b2, s11_b3, s11_b4, s11_b5, s11_b6, s11_b7, s11_b8, &
65 s11_b9, s11_rc, s12_a1, s12_a10, s12_a11, s12_a12, s12_a2, s12_a3, s12_a4, s12_a5, s12_a6, &
66 s12_a7, s12_a8, s12_a9, s12_b1, s12_b10, s12_b11, s12_b12, s12_b2, s12_b3, s12_b4, s12_b5, &
67 s12_b6, s12_b7, s12_b8, s12_b9, s12_rc, s13_a1, s13_a10, s13_a11, s13_a12, s13_a13, &
68 s13_a2, s13_a3, s13_a4, s13_a5, s13_a6, s13_a7, s13_a8, s13_a9, s13_b1, s13_b10, s13_b11, &
69 s13_b12, s13_b13, s13_b2, s13_b3, s13_b4, s13_b5, s13_b6, s13_b7, s13_b8, s13_b9, s13_rc, &
70 s14_a1, s14_a10, s14_a11, s14_a12, s14_a13, s14_a14, s14_a2, s14_a3, s14_a4, s14_a5, &
71 s14_a6, s14_a7, s14_a8, s14_a9, s14_b1, s14_b10, s14_b11, s14_b12, s14_b13, s14_b14, &
72 s14_b2, s14_b3, s14_b4, s14_b5, s14_b6, s14_b7, s14_b8, s14_b9, s14_rc, s15_a1, s15_a10, &
73 s15_a11, s15_a12, s15_a13, s15_a14, s15_a15, s15_a2, s15_a3, s15_a4, s15_a5, s15_a6, &
74 s15_a7, s15_a8, s15_a9, s15_b1, s15_b10, s15_b11, s15_b12, s15_b13, s15_b14, s15_b15, &
75 s15_b2, s15_b3, s15_b4, s15_b5, s15_b6, s15_b7, s15_b8, s15_b9, s15_rc, s16_a1, s16_a10, &
76 s16_a11, s16_a12, s16_a13, s16_a14, s16_a15, s16_a16, s16_a2, s16_a3, s16_a4, s16_a5, &
77 s16_a6, s16_a7, s16_a8, s16_a9, s16_b1, s16_b10, s16_b11, s16_b12, s16_b13, s16_b14, &
78 s16_b15, s16_b16, s16_b2, s16_b3, s16_b4, s16_b5, s16_b6, s16_b7, s16_b8, s16_b9, s16_rc, &
79 s17_a1, s17_a10, s17_a11, s17_a12, s17_a13, s17_a14, s17_a15, s17_a16, s17_a17, s17_a2, &
80 s17_a3, s17_a4, s17_a5, s17_a6, s17_a7, s17_a8, s17_a9, s17_b1, s17_b10, s17_b11, s17_b12, &
81 s17_b13, s17_b14, s17_b15, s17_b16, s17_b17, s17_b2, s17_b3, s17_b4, s17_b5, s17_b6, &
82 s17_b7, s17_b8, s17_b9, s17_rc, s18_a1, s18_a10, s18_a11, s18_a12, s18_a13, s18_a14, &
83 s18_a15, s18_a16, s18_a17, s18_a18, s18_a2, s18_a3, s18_a4, s18_a5, s18_a6, s18_a7, &
84 s18_a8, s18_a9, s18_b1, s18_b10, s18_b11, s18_b12, s18_b13, s18_b14, s18_b15, s18_b16, &
85 s18_b17, s18_b18, s18_b2, s18_b3, s18_b4, s18_b5, s18_b6, s18_b7, s18_b8, s18_b9, s18_rc, &
86 s2_a1, s2_a2, s2_b1, s2_b2, s2_rc, s3_a1, s3_a2, s3_a3, s3_b1, s3_b2, s3_b3, s3_rc, s4_a1, &
87 s4_a2, s4_a3, s4_a4, s4_b1, s4_b2, s4_b3, s4_b4, s4_rc, s5_a1, s5_a2, s5_a3, s5_a4, s5_a5, &
88 s5_b1, s5_b2, s5_b3, s5_b4, s5_b5, s5_rc, s6_a1, s6_a2, s6_a3, s6_a4, s6_a5, s6_a6, s6_b1, &
89 s6_b2, s6_b3, s6_b4, s6_b5, s6_b6, s6_rc, s7_a1, s7_a2, s7_a3, s7_a4, s7_a5, s7_a6, s7_a7, &
90 s7_b1, s7_b2, s7_b3, s7_b4, s7_b5, s7_b6, s7_b7, s7_rc, s8_a1, s8_a2, s8_a3, s8_a4, s8_a5, &
91 s8_a6, s8_a7, s8_a8, s8_b1, s8_b2, s8_b3, s8_b4, s8_b5, s8_b6, s8_b7, s8_b8, s8_rc, s9_a1, &
92 s9_a2, s9_a3, s9_a4, s9_a5, s9_a6, s9_a7, s9_a8, s9_a9, s9_b1, s9_b2, s9_b3, s9_b4, s9_b5, &
93 s9_b6, s9_b7, s9_b8, s9_b9, s9_rc
94 USE qmmm_gaussian_types, ONLY: qmmm_gaussian_p_type
95 USE string_utilities, ONLY: uppercase
96#include "./base/base_uses.f90"
97
98 IMPLICIT NONE
99 PRIVATE
100
101 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
102 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmm_gaussian_input'
103
104 PUBLIC :: read_mm_potential, &
105 set_mm_potential_swave, &
106 set_mm_potential_erf
107!***
108CONTAINS
109
110! **************************************************************************************************
111!> \brief read MM_POTENTIAL file
112!> \param para_env ...
113!> \param qmmm_gaussian_fns ...
114!> \param compatibility ...
115!> \param qmmm_section ...
116!> \par History
117!> 06.2004 created [tlaino]
118!> \author Teodoro Laino
119! **************************************************************************************************
120 SUBROUTINE read_mm_potential(para_env, qmmm_gaussian_fns, &
121 compatibility, qmmm_section)
122 TYPE(mp_para_env_type), POINTER :: para_env
123 TYPE(qmmm_gaussian_p_type), DIMENSION(:), POINTER :: qmmm_gaussian_fns
124 LOGICAL, INTENT(IN) :: compatibility
125 TYPE(section_vals_type), POINTER :: qmmm_section
126
127 CHARACTER(LEN=240) :: line
128 CHARACTER(LEN=default_string_length) :: ftarget, mm_potential_file_name, units
129 INTEGER :: irad, istart, ival, j, nog, nval, &
130 output_unit
131 LOGICAL :: found, found_radius
132 REAL(kind=dp) :: fconv, my_radius, radius
133 TYPE(cp_parser_type) :: parser
134
135 output_unit = cp_logger_get_default_io_unit()
136 nval = SIZE(qmmm_gaussian_fns)
137 ival = 0
138 CALL section_vals_val_get(qmmm_section, "MM_POTENTIAL_FILE_NAME", &
139 c_val=mm_potential_file_name)
140
141 CALL parser_create(parser, mm_potential_file_name, para_env=para_env)
142
143 search_loop: DO
144 ftarget = "&MM_FIT_POT"
145 IF (ival .EQ. nval) EXIT search_loop
146 CALL parser_search_string(parser, ftarget, .true., found, line)
147 IF (found) THEN
148!
149! Structure example of the MM fit potential file:
150!
151! &MM_FIT_POT
152! RADIUS 0.4 Angstrom
153! 7
154! 0.223396 0.811453 Bohr
155! 0.306814 1.01988 Bohr
156! 0.254879 1.37404 Bohr
157! 0.188293 1.87929 Bohr
158! 0.136391 2.56745 Bohr
159! 0.100305 3.50033 Bohr
160! 0.0790169 4.82046 Bohr
161! &END
162!
163 CALL parser_get_object(parser, ftarget, newline=.true.)
164 cpassert(trim(ftarget) == "RADIUS")
165 CALL parser_get_object(parser, radius)
166 CALL parser_get_object(parser, units)
167 CALL uppercase(units)
168 fconv = 1.0_dp
169 IF (trim(units) .EQ. "ANGSTROM") fconv = bohr
170 found_radius = .false.
171 radius = radius*fconv
172 radius_loop: DO j = 1, SIZE(qmmm_gaussian_fns)
173 IF (abs(radius - qmmm_gaussian_fns(j)%pgf%Elp_Radius) .LT. epsilon(0.0_dp)) THEN
174 found_radius = .true.
175 EXIT radius_loop
176 END IF
177 END DO radius_loop
178 IF (.NOT. found_radius) THEN
179 cycle search_loop
180 END IF
181 ival = ival + 1
182 irad = j
183 ! Read Rmin, Rmax
184 CALL parser_get_object(parser, qmmm_gaussian_fns(j)%pgf%Number_of_Gaussians, newline=.true.)
185 ! Allocate Vectors
186 istart = 1
187 IF (compatibility) THEN
188 qmmm_gaussian_fns(j)%pgf%Number_of_Gaussians = qmmm_gaussian_fns(j)%pgf%Number_of_Gaussians + 1
189 istart = 2
190 END IF
191 nog = qmmm_gaussian_fns(irad)%pgf%Number_of_Gaussians
192 ALLOCATE (qmmm_gaussian_fns(irad)%pgf%Ak(nog))
193 ALLOCATE (qmmm_gaussian_fns(irad)%pgf%Gk(nog))
194 IF (compatibility) THEN
195 my_radius = qmmm_gaussian_fns(j)%pgf%Elp_Radius_corr
196 qmmm_gaussian_fns(irad)%pgf%Ak(1) = 1.0_dp/radius - 2.0_dp/(rootpi*radius)
197 qmmm_gaussian_fns(irad)%pgf%Gk(1) = my_radius
198 END IF
199 DO j = istart, qmmm_gaussian_fns(irad)%pgf%Number_of_Gaussians
200 CALL parser_get_object(parser, qmmm_gaussian_fns(irad)%pgf%Ak(j), newline=.true.)
201 CALL parser_get_object(parser, qmmm_gaussian_fns(irad)%pgf%Gk(j))
202 CALL parser_get_object(parser, units)
203 CALL uppercase(units)
204 fconv = 1.0_dp
205 IF (trim(units) .EQ. "ANGSTROM") fconv = bohr
206 qmmm_gaussian_fns(irad)%pgf%Ak(j) = qmmm_gaussian_fns(irad)%pgf%Ak(j)*fconv
207 qmmm_gaussian_fns(irad)%pgf%Gk(j) = qmmm_gaussian_fns(irad)%pgf%Gk(j)*fconv
208 END DO
209 ELSE
210! *** Stop program, if the end of file is reached ***
211 IF (output_unit > 0) WRITE (output_unit, '(A,F12.6,A)') "Discrepancies in Radius: ", radius, " definition."
212 cpabort("Radius Value not found in MM_POTENTIAL file")
213 END IF
214
215 END DO search_loop
216
217 CALL parser_release(parser)
218
219 END SUBROUTINE read_mm_potential
220
221! **************************************************************************************************
222!> \brief set the GEEP information for Erf(r/rc)/r
223!> \param qmmm_gaussian_fns ...
224!> \param compatibility ...
225!> \param num_geep_gauss ...
226!> \par History
227!> 07.2005 created [tlaino]
228!> \author Teodoro Laino
229! **************************************************************************************************
230 SUBROUTINE set_mm_potential_erf(qmmm_gaussian_fns, &
231 compatibility, num_geep_gauss)
232 TYPE(qmmm_gaussian_p_type), DIMENSION(:), POINTER :: qmmm_gaussian_fns
233 LOGICAL, INTENT(IN) :: compatibility
234 INTEGER, INTENT(IN) :: num_geep_gauss
235
236 INTEGER :: irad, istart, nog, nval
237 REAL(kind=dp) :: my_radius, radius, rc
238
239 nval = SIZE(qmmm_gaussian_fns)
240 DO irad = 1, nval
241 qmmm_gaussian_fns(irad)%pgf%Number_of_Gaussians = num_geep_gauss
242 radius = qmmm_gaussian_fns(irad)%pgf%Elp_Radius
243 istart = 0
244 ! Allocate Vectors
245 IF (compatibility) THEN
246 qmmm_gaussian_fns(irad)%pgf%Number_of_Gaussians = qmmm_gaussian_fns(irad)%pgf%Number_of_Gaussians + 1
247 istart = 1
248 END IF
249 SELECT CASE (num_geep_gauss)
250 CASE (2)
251 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g2_rc*bohr)
252 CASE (3)
253 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g3_rc*bohr)
254 CASE (4)
255 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g4_rc*bohr)
256 CASE (5)
257 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g5_rc*bohr)
258 CASE (6)
259 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g6_rc*bohr)
260 CASE (7)
261 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g7_rc*bohr)
262 CASE (8)
263 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g8_rc*bohr)
264 CASE (9)
265 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g9_rc*bohr)
266 CASE (10)
267 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g10_rc*bohr)
268 CASE (11)
269 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g11_rc*bohr)
270 CASE (12)
271 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g12_rc*bohr)
272 CASE (13)
273 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g13_rc*bohr)
274 CASE (14)
275 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g14_rc*bohr)
276 CASE (15)
277 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g15_rc*bohr)
278 CASE (16)
279 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g16_rc*bohr)
280 CASE (17)
281 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g16_rc*bohr)
282 CASE (18)
283 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(g16_rc*bohr)
284 END SELECT
285 nog = qmmm_gaussian_fns(irad)%pgf%Number_of_Gaussians
286 ALLOCATE (qmmm_gaussian_fns(irad)%pgf%Ak(nog))
287 ALLOCATE (qmmm_gaussian_fns(irad)%pgf%Gk(nog))
288 IF (compatibility) THEN
289 my_radius = qmmm_gaussian_fns(irad)%pgf%Elp_Radius_corr
290 qmmm_gaussian_fns(irad)%pgf%Ak(1) = 1.0_dp/radius - 2.0_dp/(rootpi*radius)
291 qmmm_gaussian_fns(irad)%pgf%Gk(1) = my_radius
292 END IF
293 SELECT CASE (num_geep_gauss)
294 CASE (2)
295 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g2_a1
296 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g2_b1
297 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g2_a2
298 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g2_b2
299 CASE (3)
300 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g3_a1
301 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g3_b1
302 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g3_a2
303 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g3_b2
304 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g3_a3
305 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g3_b3
306 CASE (4)
307 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g4_a1
308 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g4_b1
309 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g4_a2
310 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g4_b2
311 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g4_a3
312 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g4_b3
313 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g4_a4
314 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g4_b4
315 CASE (5)
316 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g5_a1
317 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g5_b1
318 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g5_a2
319 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g5_b2
320 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g5_a3
321 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g5_b3
322 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g5_a4
323 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g5_b4
324 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g5_a5
325 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g5_b5
326 CASE (6)
327 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g6_a1
328 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g6_b1
329 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g6_a2
330 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g6_b2
331 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g6_a3
332 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g6_b3
333 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g6_a4
334 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g6_b4
335 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g6_a5
336 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g6_b5
337 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g6_a6
338 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g6_b6
339 CASE (7)
340 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g7_a1
341 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g7_b1
342 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g7_a2
343 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g7_b2
344 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g7_a3
345 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g7_b3
346 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g7_a4
347 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g7_b4
348 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g7_a5
349 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g7_b5
350 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g7_a6
351 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g7_b6
352 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = g7_a7
353 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = g7_b7
354 CASE (8)
355 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g8_a1
356 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g8_b1
357 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g8_a2
358 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g8_b2
359 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g8_a3
360 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g8_b3
361 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g8_a4
362 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g8_b4
363 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g8_a5
364 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g8_b5
365 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g8_a6
366 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g8_b6
367 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = g8_a7
368 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = g8_b7
369 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = g8_a8
370 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = g8_b8
371 CASE (9)
372 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g9_a1
373 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g9_b1
374 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g9_a2
375 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g9_b2
376 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g9_a3
377 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g9_b3
378 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g9_a4
379 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g9_b4
380 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g9_a5
381 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g9_b5
382 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g9_a6
383 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g9_b6
384 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = g9_a7
385 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = g9_b7
386 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = g9_a8
387 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = g9_b8
388 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = g9_a9
389 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = g9_b9
390 CASE (10)
391 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g10_a1
392 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g10_b1
393 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g10_a2
394 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g10_b2
395 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g10_a3
396 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g10_b3
397 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g10_a4
398 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g10_b4
399 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g10_a5
400 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g10_b5
401 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g10_a6
402 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g10_b6
403 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = g10_a7
404 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = g10_b7
405 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = g10_a8
406 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = g10_b8
407 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = g10_a9
408 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = g10_b9
409 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = g10_a10
410 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = g10_b10
411 CASE (11)
412 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g11_a1
413 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g11_b1
414 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g11_a2
415 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g11_b2
416 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g11_a3
417 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g11_b3
418 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g11_a4
419 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g11_b4
420 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g11_a5
421 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g11_b5
422 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g11_a6
423 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g11_b6
424 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = g11_a7
425 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = g11_b7
426 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = g11_a8
427 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = g11_b8
428 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = g11_a9
429 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = g11_b9
430 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = g11_a10
431 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = g11_b10
432 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = g11_a11
433 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = g11_b11
434 CASE (12)
435 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g12_a1
436 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g12_b1
437 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g12_a2
438 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g12_b2
439 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g12_a3
440 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g12_b3
441 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g12_a4
442 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g12_b4
443 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g12_a5
444 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g12_b5
445 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g12_a6
446 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g12_b6
447 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = g12_a7
448 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = g12_b7
449 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = g12_a8
450 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = g12_b8
451 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = g12_a9
452 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = g12_b9
453 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = g12_a10
454 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = g12_b10
455 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = g12_a11
456 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = g12_b11
457 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = g12_a12
458 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = g12_b12
459 CASE (13)
460 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g13_a1
461 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g13_b1
462 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g13_a2
463 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g13_b2
464 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g13_a3
465 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g13_b3
466 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g13_a4
467 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g13_b4
468 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g13_a5
469 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g13_b5
470 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g13_a6
471 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g13_b6
472 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = g13_a7
473 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = g13_b7
474 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = g13_a8
475 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = g13_b8
476 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = g13_a9
477 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = g13_b9
478 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = g13_a10
479 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = g13_b10
480 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = g13_a11
481 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = g13_b11
482 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = g13_a12
483 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = g13_b12
484 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 13) = g13_a13
485 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 13) = g13_b13
486 CASE (14)
487 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g14_a1
488 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g14_b1
489 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g14_a2
490 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g14_b2
491 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g14_a3
492 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g14_b3
493 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g14_a4
494 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g14_b4
495 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g14_a5
496 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g14_b5
497 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g14_a6
498 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g14_b6
499 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = g14_a7
500 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = g14_b7
501 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = g14_a8
502 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = g14_b8
503 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = g14_a9
504 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = g14_b9
505 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = g14_a10
506 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = g14_b10
507 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = g14_a11
508 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = g14_b11
509 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = g14_a12
510 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = g14_b12
511 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 13) = g14_a13
512 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 13) = g14_b13
513 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 14) = g14_a14
514 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 14) = g14_b14
515 CASE (15)
516 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g15_a1
517 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g15_b1
518 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g15_a2
519 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g15_b2
520 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g15_a3
521 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g15_b3
522 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g15_a4
523 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g15_b4
524 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g15_a5
525 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g15_b5
526 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g15_a6
527 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g15_b6
528 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = g15_a7
529 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = g15_b7
530 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = g15_a8
531 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = g15_b8
532 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = g15_a9
533 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = g15_b9
534 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = g15_a10
535 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = g15_b10
536 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = g15_a11
537 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = g15_b11
538 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = g15_a12
539 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = g15_b12
540 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 13) = g15_a13
541 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 13) = g15_b13
542 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 14) = g15_a14
543 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 14) = g15_b14
544 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 15) = g15_a15
545 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 15) = g15_b15
546 CASE (16)
547 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g16_a1
548 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g16_b1
549 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g16_a2
550 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g16_b2
551 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g16_a3
552 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g16_b3
553 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g16_a4
554 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g16_b4
555 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g16_a5
556 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g16_b5
557 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g16_a6
558 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g16_b6
559 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = g16_a7
560 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = g16_b7
561 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = g16_a8
562 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = g16_b8
563 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = g16_a9
564 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = g16_b9
565 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = g16_a10
566 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = g16_b10
567 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = g16_a11
568 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = g16_b11
569 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = g16_a12
570 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = g16_b12
571 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 13) = g16_a13
572 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 13) = g16_b13
573 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 14) = g16_a14
574 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 14) = g16_b14
575 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 15) = g16_a15
576 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 15) = g16_b15
577 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 16) = g16_a16
578 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 16) = g16_b16
579 CASE (17)
580 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g17_a1
581 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g17_b1
582 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g17_a2
583 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g17_b2
584 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g17_a3
585 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g17_b3
586 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g17_a4
587 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g17_b4
588 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g17_a5
589 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g17_b5
590 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g17_a6
591 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g17_b6
592 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = g17_a7
593 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = g17_b7
594 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = g17_a8
595 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = g17_b8
596 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = g17_a9
597 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = g17_b9
598 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = g17_a10
599 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = g17_b10
600 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = g17_a11
601 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = g17_b11
602 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = g17_a12
603 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = g17_b12
604 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 13) = g17_a13
605 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 13) = g17_b13
606 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 14) = g17_a14
607 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 14) = g17_b14
608 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 15) = g17_a15
609 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 15) = g17_b15
610 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 16) = g17_a16
611 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 16) = g17_b16
612 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 17) = g17_a17
613 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 17) = g17_b17
614 CASE (18)
615 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = g18_a1
616 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = g18_b1
617 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = g18_a2
618 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = g18_b2
619 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = g18_a3
620 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = g18_b3
621 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = g18_a4
622 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = g18_b4
623 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = g18_a5
624 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = g18_b5
625 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = g18_a6
626 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = g18_b6
627 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = g18_a7
628 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = g18_b7
629 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = g18_a8
630 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = g18_b8
631 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = g18_a9
632 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = g18_b9
633 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = g18_a10
634 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = g18_b10
635 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = g18_a11
636 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = g18_b11
637 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = g18_a12
638 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = g18_b12
639 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 13) = g18_a13
640 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 13) = g18_b13
641 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 14) = g18_a14
642 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 14) = g18_b14
643 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 15) = g18_a15
644 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 15) = g18_b15
645 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 16) = g18_a16
646 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 16) = g18_b16
647 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 17) = g18_a17
648 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 17) = g18_b17
649 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 18) = g18_a18
650 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 18) = g18_b18
651 END SELECT
652 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1:) = qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1:)/rc
653 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1:) = qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1:)*rc
654 END DO
655 END SUBROUTINE set_mm_potential_erf
656
657! **************************************************************************************************
658!> \brief set the GEEP information for the S-WAVE expansion
659!> \param qmmm_gaussian_fns ...
660!> \param num_geep_gauss ...
661!> \par History
662!> 02.2007 created [tlaino]
663!> \author Teodoro Laino
664! **************************************************************************************************
665 SUBROUTINE set_mm_potential_swave(qmmm_gaussian_fns, &
666 num_geep_gauss)
667 TYPE(qmmm_gaussian_p_type), DIMENSION(:), POINTER :: qmmm_gaussian_fns
668 INTEGER, INTENT(IN) :: num_geep_gauss
669
670 INTEGER :: irad, istart, nog, nval
671 REAL(kind=dp) :: radius, rc
672
673 nval = SIZE(qmmm_gaussian_fns)
674 DO irad = 1, nval
675 qmmm_gaussian_fns(irad)%pgf%Number_of_Gaussians = num_geep_gauss
676 radius = qmmm_gaussian_fns(irad)%pgf%Elp_Radius
677 istart = 0
678 ! Allocate Vectors
679 SELECT CASE (num_geep_gauss)
680 CASE (2)
681 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s2_rc*bohr)
682 CASE (3)
683 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s3_rc*bohr)
684 CASE (4)
685 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s4_rc*bohr)
686 CASE (5)
687 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s5_rc*bohr)
688 CASE (6)
689 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s6_rc*bohr)
690 CASE (7)
691 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s7_rc*bohr)
692 CASE (8)
693 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s8_rc*bohr)
694 CASE (9)
695 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s9_rc*bohr)
696 CASE (10)
697 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s10_rc*bohr)
698 CASE (11)
699 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s11_rc*bohr)
700 CASE (12)
701 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s12_rc*bohr)
702 CASE (13)
703 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s13_rc*bohr)
704 CASE (14)
705 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s14_rc*bohr)
706 CASE (15)
707 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s15_rc*bohr)
708 CASE (16)
709 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s16_rc*bohr)
710 CASE (17)
711 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s17_rc*bohr)
712 CASE (18)
713 rc = qmmm_gaussian_fns(irad)%pgf%Elp_Radius/(s18_rc*bohr)
714 END SELECT
715 nog = qmmm_gaussian_fns(irad)%pgf%Number_of_Gaussians
716 ALLOCATE (qmmm_gaussian_fns(irad)%pgf%Ak(nog))
717 ALLOCATE (qmmm_gaussian_fns(irad)%pgf%Gk(nog))
718 SELECT CASE (num_geep_gauss)
719 CASE (2)
720 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s2_a1
721 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s2_b1
722 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s2_a2
723 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s2_b2
724 CASE (3)
725 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s3_a1
726 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s3_b1
727 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s3_a2
728 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s3_b2
729 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s3_a3
730 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s3_b3
731 CASE (4)
732 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s4_a1
733 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s4_b1
734 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s4_a2
735 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s4_b2
736 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s4_a3
737 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s4_b3
738 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s4_a4
739 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s4_b4
740 CASE (5)
741 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s5_a1
742 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s5_b1
743 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s5_a2
744 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s5_b2
745 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s5_a3
746 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s5_b3
747 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s5_a4
748 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s5_b4
749 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s5_a5
750 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s5_b5
751 CASE (6)
752 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s6_a1
753 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s6_b1
754 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s6_a2
755 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s6_b2
756 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s6_a3
757 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s6_b3
758 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s6_a4
759 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s6_b4
760 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s6_a5
761 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s6_b5
762 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s6_a6
763 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s6_b6
764 CASE (7)
765 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s7_a1
766 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s7_b1
767 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s7_a2
768 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s7_b2
769 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s7_a3
770 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s7_b3
771 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s7_a4
772 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s7_b4
773 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s7_a5
774 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s7_b5
775 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s7_a6
776 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s7_b6
777 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = s7_a7
778 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = s7_b7
779 CASE (8)
780 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s8_a1
781 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s8_b1
782 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s8_a2
783 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s8_b2
784 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s8_a3
785 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s8_b3
786 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s8_a4
787 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s8_b4
788 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s8_a5
789 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s8_b5
790 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s8_a6
791 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s8_b6
792 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = s8_a7
793 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = s8_b7
794 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = s8_a8
795 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = s8_b8
796 CASE (9)
797 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s9_a1
798 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s9_b1
799 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s9_a2
800 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s9_b2
801 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s9_a3
802 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s9_b3
803 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s9_a4
804 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s9_b4
805 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s9_a5
806 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s9_b5
807 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s9_a6
808 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s9_b6
809 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = s9_a7
810 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = s9_b7
811 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = s9_a8
812 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = s9_b8
813 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = s9_a9
814 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = s9_b9
815 CASE (10)
816 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s10_a1
817 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s10_b1
818 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s10_a2
819 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s10_b2
820 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s10_a3
821 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s10_b3
822 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s10_a4
823 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s10_b4
824 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s10_a5
825 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s10_b5
826 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s10_a6
827 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s10_b6
828 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = s10_a7
829 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = s10_b7
830 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = s10_a8
831 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = s10_b8
832 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = s10_a9
833 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = s10_b9
834 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = s10_a10
835 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = s10_b10
836 CASE (11)
837 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s11_a1
838 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s11_b1
839 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s11_a2
840 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s11_b2
841 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s11_a3
842 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s11_b3
843 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s11_a4
844 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s11_b4
845 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s11_a5
846 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s11_b5
847 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s11_a6
848 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s11_b6
849 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = s11_a7
850 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = s11_b7
851 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = s11_a8
852 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = s11_b8
853 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = s11_a9
854 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = s11_b9
855 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = s11_a10
856 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = s11_b10
857 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = s11_a11
858 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = s11_b11
859 CASE (12)
860 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s12_a1
861 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s12_b1
862 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s12_a2
863 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s12_b2
864 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s12_a3
865 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s12_b3
866 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s12_a4
867 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s12_b4
868 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s12_a5
869 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s12_b5
870 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s12_a6
871 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s12_b6
872 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = s12_a7
873 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = s12_b7
874 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = s12_a8
875 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = s12_b8
876 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = s12_a9
877 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = s12_b9
878 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = s12_a10
879 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = s12_b10
880 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = s12_a11
881 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = s12_b11
882 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = s12_a12
883 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = s12_b12
884 CASE (13)
885 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s13_a1
886 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s13_b1
887 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s13_a2
888 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s13_b2
889 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s13_a3
890 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s13_b3
891 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s13_a4
892 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s13_b4
893 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s13_a5
894 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s13_b5
895 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s13_a6
896 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s13_b6
897 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = s13_a7
898 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = s13_b7
899 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = s13_a8
900 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = s13_b8
901 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = s13_a9
902 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = s13_b9
903 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = s13_a10
904 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = s13_b10
905 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = s13_a11
906 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = s13_b11
907 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = s13_a12
908 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = s13_b12
909 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 13) = s13_a13
910 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 13) = s13_b13
911 CASE (14)
912 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s14_a1
913 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s14_b1
914 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s14_a2
915 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s14_b2
916 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s14_a3
917 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s14_b3
918 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s14_a4
919 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s14_b4
920 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s14_a5
921 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s14_b5
922 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s14_a6
923 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s14_b6
924 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = s14_a7
925 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = s14_b7
926 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = s14_a8
927 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = s14_b8
928 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = s14_a9
929 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = s14_b9
930 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = s14_a10
931 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = s14_b10
932 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = s14_a11
933 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = s14_b11
934 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = s14_a12
935 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = s14_b12
936 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 13) = s14_a13
937 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 13) = s14_b13
938 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 14) = s14_a14
939 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 14) = s14_b14
940 CASE (15)
941 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s15_a1
942 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s15_b1
943 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s15_a2
944 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s15_b2
945 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s15_a3
946 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s15_b3
947 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s15_a4
948 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s15_b4
949 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s15_a5
950 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s15_b5
951 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s15_a6
952 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s15_b6
953 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = s15_a7
954 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = s15_b7
955 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = s15_a8
956 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = s15_b8
957 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = s15_a9
958 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = s15_b9
959 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = s15_a10
960 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = s15_b10
961 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = s15_a11
962 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = s15_b11
963 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = s15_a12
964 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = s15_b12
965 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 13) = s15_a13
966 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 13) = s15_b13
967 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 14) = s15_a14
968 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 14) = s15_b14
969 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 15) = s15_a15
970 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 15) = s15_b15
971 CASE (16)
972 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s16_a1
973 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s16_b1
974 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s16_a2
975 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s16_b2
976 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s16_a3
977 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s16_b3
978 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s16_a4
979 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s16_b4
980 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s16_a5
981 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s16_b5
982 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s16_a6
983 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s16_b6
984 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = s16_a7
985 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = s16_b7
986 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = s16_a8
987 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = s16_b8
988 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = s16_a9
989 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = s16_b9
990 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = s16_a10
991 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = s16_b10
992 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = s16_a11
993 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = s16_b11
994 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = s16_a12
995 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = s16_b12
996 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 13) = s16_a13
997 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 13) = s16_b13
998 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 14) = s16_a14
999 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 14) = s16_b14
1000 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 15) = s16_a15
1001 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 15) = s16_b15
1002 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 16) = s16_a16
1003 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 16) = s16_b16
1004 CASE (17)
1005 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s17_a1
1006 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s17_b1
1007 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s17_a2
1008 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s17_b2
1009 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s17_a3
1010 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s17_b3
1011 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s17_a4
1012 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s17_b4
1013 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s17_a5
1014 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s17_b5
1015 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s17_a6
1016 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s17_b6
1017 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = s17_a7
1018 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = s17_b7
1019 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = s17_a8
1020 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = s17_b8
1021 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = s17_a9
1022 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = s17_b9
1023 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = s17_a10
1024 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = s17_b10
1025 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = s17_a11
1026 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = s17_b11
1027 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = s17_a12
1028 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = s17_b12
1029 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 13) = s17_a13
1030 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 13) = s17_b13
1031 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 14) = s17_a14
1032 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 14) = s17_b14
1033 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 15) = s17_a15
1034 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 15) = s17_b15
1035 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 16) = s17_a16
1036 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 16) = s17_b16
1037 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 17) = s17_a17
1038 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 17) = s17_b17
1039 CASE (18)
1040 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1) = s18_a1
1041 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1) = s18_b1
1042 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 2) = s18_a2
1043 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 2) = s18_b2
1044 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 3) = s18_a3
1045 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 3) = s18_b3
1046 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 4) = s18_a4
1047 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 4) = s18_b4
1048 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 5) = s18_a5
1049 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 5) = s18_b5
1050 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 6) = s18_a6
1051 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 6) = s18_b6
1052 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 7) = s18_a7
1053 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 7) = s18_b7
1054 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 8) = s18_a8
1055 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 8) = s18_b8
1056 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 9) = s18_a9
1057 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 9) = s18_b9
1058 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 10) = s18_a10
1059 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 10) = s18_b10
1060 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 11) = s18_a11
1061 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 11) = s18_b11
1062 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 12) = s18_a12
1063 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 12) = s18_b12
1064 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 13) = s18_a13
1065 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 13) = s18_b13
1066 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 14) = s18_a14
1067 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 14) = s18_b14
1068 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 15) = s18_a15
1069 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 15) = s18_b15
1070 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 16) = s18_a16
1071 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 16) = s18_b16
1072 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 17) = s18_a17
1073 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 17) = s18_b17
1074 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 18) = s18_a18
1075 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 18) = s18_b18
1076 END SELECT
1077 qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1:) = qmmm_gaussian_fns(irad)%pgf%Ak(istart + 1:)/rc
1078 qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1:) = qmmm_gaussian_fns(irad)%pgf%Gk(istart + 1:)*rc
1079 END DO
1080 END SUBROUTINE set_mm_potential_swave
1081
1082END MODULE qmmm_gaussian_input
1083
cp_parser_methods::parser_get_object
Definition cp_parser_methods.F:54
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_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::parser_search_string
subroutine, public parser_search_string(parser, string, ignore_case, found, line, begin_line, search_from_begin_of_file)
Search a string pattern in a file defined by its logical unit number "unit". A case sensitive search ...
Definition cp_parser_methods.F:786
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_types.F:21
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition cp_parser_types.F:147
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
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
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
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::rootpi
real(kind=dp), parameter, public rootpi
Definition mathconstants.F:114
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::bohr
real(kind=dp), parameter, public bohr
Definition physcon.F:147
qmmm_gaussian_data
GEEP coefficients for fixed radii. THIS IS THE GEEP LIB. They can be used together with the "omotetia...
Definition qmmm_gaussian_data.F:17
qmmm_gaussian_data::s13_b4
real(kind=dp), parameter, public s13_b4
Definition qmmm_gaussian_data.F:338
qmmm_gaussian_data::s14_a14
real(kind=dp), parameter, public s14_a14
Definition qmmm_gaussian_data.F:363
qmmm_gaussian_data::g11_b4
real(kind=dp), parameter, public g11_b4
Definition qmmm_gaussian_data.F:105
qmmm_gaussian_data::g11_rc
real(kind=dp), parameter, public g11_rc
Definition qmmm_gaussian_data.F:101
qmmm_gaussian_data::g14_a12
real(kind=dp), parameter, public g14_a12
Definition qmmm_gaussian_data.F:155
qmmm_gaussian_data::g7_b3
real(kind=dp), parameter, public g7_b3
Definition qmmm_gaussian_data.F:62
qmmm_gaussian_data::g15_a2
real(kind=dp), parameter, public g15_a2
Definition qmmm_gaussian_data.F:161
qmmm_gaussian_data::s8_rc
real(kind=dp), parameter, public s8_rc
Definition qmmm_gaussian_data.F:274
qmmm_gaussian_data::g6_a2
real(kind=dp), parameter, public g6_a2
Definition qmmm_gaussian_data.F:53
qmmm_gaussian_data::g16_b16
real(kind=dp), parameter, public g16_b16
Definition qmmm_gaussian_data.F:192
qmmm_gaussian_data::g16_b13
real(kind=dp), parameter, public g16_b13
Definition qmmm_gaussian_data.F:189
qmmm_gaussian_data::s15_b8
real(kind=dp), parameter, public s15_b8
Definition qmmm_gaussian_data.F:373
qmmm_gaussian_data::s10_a4
real(kind=dp), parameter, public s10_a4
Definition qmmm_gaussian_data.F:299
qmmm_gaussian_data::g18_a7
real(kind=dp), parameter, public g18_a7
Definition qmmm_gaussian_data.F:220
qmmm_gaussian_data::s18_a18
real(kind=dp), parameter, public s18_a18
Definition qmmm_gaussian_data.F:437
qmmm_gaussian_data::s7_b5
real(kind=dp), parameter, public s7_b5
Definition qmmm_gaussian_data.F:270
qmmm_gaussian_data::g8_rc
real(kind=dp), parameter, public g8_rc
Definition qmmm_gaussian_data.F:68
qmmm_gaussian_data::s2_a2
real(kind=dp), parameter, public s2_a2
Definition qmmm_gaussian_data.F:237
qmmm_gaussian_data::s18_a9
real(kind=dp), parameter, public s18_a9
Definition qmmm_gaussian_data.F:428
qmmm_gaussian_data::g10_rc
real(kind=dp), parameter, public g10_rc
Definition qmmm_gaussian_data.F:89
qmmm_gaussian_data::s18_b10
real(kind=dp), parameter, public s18_b10
Definition qmmm_gaussian_data.F:429
qmmm_gaussian_data::g17_b1
real(kind=dp), parameter, public g17_b1
Definition qmmm_gaussian_data.F:195
qmmm_gaussian_data::s9_b6
real(kind=dp), parameter, public s9_b6
Definition qmmm_gaussian_data.F:290
qmmm_gaussian_data::s18_a2
real(kind=dp), parameter, public s18_a2
Definition qmmm_gaussian_data.F:421
qmmm_gaussian_data::s8_b4
real(kind=dp), parameter, public s8_b4
Definition qmmm_gaussian_data.F:278
qmmm_gaussian_data::g16_a15
real(kind=dp), parameter, public g16_a15
Definition qmmm_gaussian_data.F:191
qmmm_gaussian_data::s12_b7
real(kind=dp), parameter, public s12_b7
Definition qmmm_gaussian_data.F:327
qmmm_gaussian_data::g12_a8
real(kind=dp), parameter, public g12_a8
Definition qmmm_gaussian_data.F:122
qmmm_gaussian_data::g12_a1
real(kind=dp), parameter, public g12_a1
Definition qmmm_gaussian_data.F:115
qmmm_gaussian_data::s16_rc
real(kind=dp), parameter, public s16_rc
Definition qmmm_gaussian_data.F:382
qmmm_gaussian_data::g10_b5
real(kind=dp), parameter, public g10_b5
Definition qmmm_gaussian_data.F:94
qmmm_gaussian_data::g14_b8
real(kind=dp), parameter, public g14_b8
Definition qmmm_gaussian_data.F:151
qmmm_gaussian_data::g10_b4
real(kind=dp), parameter, public g10_b4
Definition qmmm_gaussian_data.F:93
qmmm_gaussian_data::g18_a4
real(kind=dp), parameter, public g18_a4
Definition qmmm_gaussian_data.F:217
qmmm_gaussian_data::g17_a14
real(kind=dp), parameter, public g17_a14
Definition qmmm_gaussian_data.F:208
qmmm_gaussian_data::s7_b4
real(kind=dp), parameter, public s7_b4
Definition qmmm_gaussian_data.F:269
qmmm_gaussian_data::g12_a3
real(kind=dp), parameter, public g12_a3
Definition qmmm_gaussian_data.F:117
qmmm_gaussian_data::g14_a6
real(kind=dp), parameter, public g14_a6
Definition qmmm_gaussian_data.F:149
qmmm_gaussian_data::g11_b10
real(kind=dp), parameter, public g11_b10
Definition qmmm_gaussian_data.F:111
qmmm_gaussian_data::g12_b5
real(kind=dp), parameter, public g12_b5
Definition qmmm_gaussian_data.F:119
qmmm_gaussian_data::g12_b4
real(kind=dp), parameter, public g12_b4
Definition qmmm_gaussian_data.F:118
qmmm_gaussian_data::g17_a11
real(kind=dp), parameter, public g17_a11
Definition qmmm_gaussian_data.F:205
qmmm_gaussian_data::g7_rc
real(kind=dp), parameter, public g7_rc
Definition qmmm_gaussian_data.F:59
qmmm_gaussian_data::g6_a1
real(kind=dp), parameter, public g6_a1
Definition qmmm_gaussian_data.F:52
qmmm_gaussian_data::s12_b1
real(kind=dp), parameter, public s12_b1
Definition qmmm_gaussian_data.F:321
qmmm_gaussian_data::g9_a1
real(kind=dp), parameter, public g9_a1
Definition qmmm_gaussian_data.F:79
qmmm_gaussian_data::g9_a5
real(kind=dp), parameter, public g9_a5
Definition qmmm_gaussian_data.F:83
qmmm_gaussian_data::g4_a1
real(kind=dp), parameter, public g4_a1
Definition qmmm_gaussian_data.F:39
qmmm_gaussian_data::s16_b16
real(kind=dp), parameter, public s16_b16
Definition qmmm_gaussian_data.F:398
qmmm_gaussian_data::s18_b5
real(kind=dp), parameter, public s18_b5
Definition qmmm_gaussian_data.F:424
qmmm_gaussian_data::g15_a3
real(kind=dp), parameter, public g15_a3
Definition qmmm_gaussian_data.F:162
qmmm_gaussian_data::s17_a17
real(kind=dp), parameter, public s17_a17
Definition qmmm_gaussian_data.F:417
qmmm_gaussian_data::g13_b10
real(kind=dp), parameter, public g13_b10
Definition qmmm_gaussian_data.F:138
qmmm_gaussian_data::g9_a4
real(kind=dp), parameter, public g9_a4
Definition qmmm_gaussian_data.F:82
qmmm_gaussian_data::g14_b13
real(kind=dp), parameter, public g14_b13
Definition qmmm_gaussian_data.F:156
qmmm_gaussian_data::g16_b5
real(kind=dp), parameter, public g16_b5
Definition qmmm_gaussian_data.F:181
qmmm_gaussian_data::s9_a2
real(kind=dp), parameter, public s9_a2
Definition qmmm_gaussian_data.F:286
qmmm_gaussian_data::g10_b10
real(kind=dp), parameter, public g10_b10
Definition qmmm_gaussian_data.F:99
qmmm_gaussian_data::g12_b7
real(kind=dp), parameter, public g12_b7
Definition qmmm_gaussian_data.F:121
qmmm_gaussian_data::g16_a7
real(kind=dp), parameter, public g16_a7
Definition qmmm_gaussian_data.F:183
qmmm_gaussian_data::g8_a1
real(kind=dp), parameter, public g8_a1
Definition qmmm_gaussian_data.F:69
qmmm_gaussian_data::g16_b8
real(kind=dp), parameter, public g16_b8
Definition qmmm_gaussian_data.F:184
qmmm_gaussian_data::s14_b6
real(kind=dp), parameter, public s14_b6
Definition qmmm_gaussian_data.F:355
qmmm_gaussian_data::g11_a1
real(kind=dp), parameter, public g11_a1
Definition qmmm_gaussian_data.F:102
qmmm_gaussian_data::g12_b12
real(kind=dp), parameter, public g12_b12
Definition qmmm_gaussian_data.F:126
qmmm_gaussian_data::g5_a2
real(kind=dp), parameter, public g5_a2
Definition qmmm_gaussian_data.F:46
qmmm_gaussian_data::s10_a9
real(kind=dp), parameter, public s10_a9
Definition qmmm_gaussian_data.F:304
qmmm_gaussian_data::s13_b12
real(kind=dp), parameter, public s13_b12
Definition qmmm_gaussian_data.F:346
qmmm_gaussian_data::s12_a3
real(kind=dp), parameter, public s12_a3
Definition qmmm_gaussian_data.F:323
qmmm_gaussian_data::g16_a2
real(kind=dp), parameter, public g16_a2
Definition qmmm_gaussian_data.F:178
qmmm_gaussian_data::s9_b2
real(kind=dp), parameter, public s9_b2
Definition qmmm_gaussian_data.F:286
qmmm_gaussian_data::s16_a13
real(kind=dp), parameter, public s16_a13
Definition qmmm_gaussian_data.F:395
qmmm_gaussian_data::s6_a1
real(kind=dp), parameter, public s6_a1
Definition qmmm_gaussian_data.F:258
qmmm_gaussian_data::s10_a2
real(kind=dp), parameter, public s10_a2
Definition qmmm_gaussian_data.F:297
qmmm_gaussian_data::g15_b7
real(kind=dp), parameter, public g15_b7
Definition qmmm_gaussian_data.F:166
qmmm_gaussian_data::g11_a7
real(kind=dp), parameter, public g11_a7
Definition qmmm_gaussian_data.F:108
qmmm_gaussian_data::s14_rc
real(kind=dp), parameter, public s14_rc
Definition qmmm_gaussian_data.F:349
qmmm_gaussian_data::g9_b6
real(kind=dp), parameter, public g9_b6
Definition qmmm_gaussian_data.F:84
qmmm_gaussian_data::g11_a8
real(kind=dp), parameter, public g11_a8
Definition qmmm_gaussian_data.F:109
qmmm_gaussian_data::s10_b4
real(kind=dp), parameter, public s10_b4
Definition qmmm_gaussian_data.F:299
qmmm_gaussian_data::g8_b2
real(kind=dp), parameter, public g8_b2
Definition qmmm_gaussian_data.F:70
qmmm_gaussian_data::s16_b10
real(kind=dp), parameter, public s16_b10
Definition qmmm_gaussian_data.F:392
qmmm_gaussian_data::s15_a5
real(kind=dp), parameter, public s15_a5
Definition qmmm_gaussian_data.F:370
qmmm_gaussian_data::g17_b5
real(kind=dp), parameter, public g17_b5
Definition qmmm_gaussian_data.F:199
qmmm_gaussian_data::s16_b11
real(kind=dp), parameter, public s16_b11
Definition qmmm_gaussian_data.F:393
qmmm_gaussian_data::s10_b7
real(kind=dp), parameter, public s10_b7
Definition qmmm_gaussian_data.F:302
qmmm_gaussian_data::s10_a1
real(kind=dp), parameter, public s10_a1
Definition qmmm_gaussian_data.F:296
qmmm_gaussian_data::s10_b9
real(kind=dp), parameter, public s10_b9
Definition qmmm_gaussian_data.F:304
qmmm_gaussian_data::g12_b10
real(kind=dp), parameter, public g12_b10
Definition qmmm_gaussian_data.F:124
qmmm_gaussian_data::s14_b2
real(kind=dp), parameter, public s14_b2
Definition qmmm_gaussian_data.F:351
qmmm_gaussian_data::g17_a9
real(kind=dp), parameter, public g17_a9
Definition qmmm_gaussian_data.F:203
qmmm_gaussian_data::g13_b12
real(kind=dp), parameter, public g13_b12
Definition qmmm_gaussian_data.F:140
qmmm_gaussian_data::s9_b1
real(kind=dp), parameter, public s9_b1
Definition qmmm_gaussian_data.F:285
qmmm_gaussian_data::s13_a10
real(kind=dp), parameter, public s13_a10
Definition qmmm_gaussian_data.F:344
qmmm_gaussian_data::g14_a1
real(kind=dp), parameter, public g14_a1
Definition qmmm_gaussian_data.F:144
qmmm_gaussian_data::s13_b9
real(kind=dp), parameter, public s13_b9
Definition qmmm_gaussian_data.F:343
qmmm_gaussian_data::g16_a10
real(kind=dp), parameter, public g16_a10
Definition qmmm_gaussian_data.F:186
qmmm_gaussian_data::g8_a8
real(kind=dp), parameter, public g8_a8
Definition qmmm_gaussian_data.F:76
qmmm_gaussian_data::s4_b2
real(kind=dp), parameter, public s4_b2
Definition qmmm_gaussian_data.F:246
qmmm_gaussian_data::s7_a1
real(kind=dp), parameter, public s7_a1
Definition qmmm_gaussian_data.F:266
qmmm_gaussian_data::s11_b10
real(kind=dp), parameter, public s11_b10
Definition qmmm_gaussian_data.F:317
qmmm_gaussian_data::s11_a1
real(kind=dp), parameter, public s11_a1
Definition qmmm_gaussian_data.F:308
qmmm_gaussian_data::s13_b7
real(kind=dp), parameter, public s13_b7
Definition qmmm_gaussian_data.F:341
qmmm_gaussian_data::s12_rc
real(kind=dp), parameter, public s12_rc
Definition qmmm_gaussian_data.F:320
qmmm_gaussian_data::g15_a4
real(kind=dp), parameter, public g15_a4
Definition qmmm_gaussian_data.F:163
qmmm_gaussian_data::g11_b3
real(kind=dp), parameter, public g11_b3
Definition qmmm_gaussian_data.F:104
qmmm_gaussian_data::g10_b1
real(kind=dp), parameter, public g10_b1
Definition qmmm_gaussian_data.F:90
qmmm_gaussian_data::s15_b15
real(kind=dp), parameter, public s15_b15
Definition qmmm_gaussian_data.F:380
qmmm_gaussian_data::g3_b2
real(kind=dp), parameter, public g3_b2
Definition qmmm_gaussian_data.F:35
qmmm_gaussian_data::g11_b8
real(kind=dp), parameter, public g11_b8
Definition qmmm_gaussian_data.F:109
qmmm_gaussian_data::s5_a2
real(kind=dp), parameter, public s5_a2
Definition qmmm_gaussian_data.F:252
qmmm_gaussian_data::s2_rc
real(kind=dp), parameter, public s2_rc
Definition qmmm_gaussian_data.F:235
qmmm_gaussian_data::s5_a4
real(kind=dp), parameter, public s5_a4
Definition qmmm_gaussian_data.F:254
qmmm_gaussian_data::s6_b6
real(kind=dp), parameter, public s6_b6
Definition qmmm_gaussian_data.F:263
qmmm_gaussian_data::s12_a7
real(kind=dp), parameter, public s12_a7
Definition qmmm_gaussian_data.F:327
qmmm_gaussian_data::g17_a8
real(kind=dp), parameter, public g17_a8
Definition qmmm_gaussian_data.F:202
qmmm_gaussian_data::s17_b1
real(kind=dp), parameter, public s17_b1
Definition qmmm_gaussian_data.F:401
qmmm_gaussian_data::s18_a1
real(kind=dp), parameter, public s18_a1
Definition qmmm_gaussian_data.F:420
qmmm_gaussian_data::s11_a10
real(kind=dp), parameter, public s11_a10
Definition qmmm_gaussian_data.F:317
qmmm_gaussian_data::s16_b9
real(kind=dp), parameter, public s16_b9
Definition qmmm_gaussian_data.F:391
qmmm_gaussian_data::s15_a2
real(kind=dp), parameter, public s15_a2
Definition qmmm_gaussian_data.F:367
qmmm_gaussian_data::s15_a13
real(kind=dp), parameter, public s15_a13
Definition qmmm_gaussian_data.F:378
qmmm_gaussian_data::s11_b8
real(kind=dp), parameter, public s11_b8
Definition qmmm_gaussian_data.F:315
qmmm_gaussian_data::s6_a3
real(kind=dp), parameter, public s6_a3
Definition qmmm_gaussian_data.F:260
qmmm_gaussian_data::s16_a5
real(kind=dp), parameter, public s16_a5
Definition qmmm_gaussian_data.F:387
qmmm_gaussian_data::s3_rc
real(kind=dp), parameter, public s3_rc
Definition qmmm_gaussian_data.F:239
qmmm_gaussian_data::g17_a5
real(kind=dp), parameter, public g17_a5
Definition qmmm_gaussian_data.F:199
qmmm_gaussian_data::g18_b9
real(kind=dp), parameter, public g18_b9
Definition qmmm_gaussian_data.F:222
qmmm_gaussian_data::g18_b5
real(kind=dp), parameter, public g18_b5
Definition qmmm_gaussian_data.F:218
qmmm_gaussian_data::g6_b4
real(kind=dp), parameter, public g6_b4
Definition qmmm_gaussian_data.F:55
qmmm_gaussian_data::s16_a8
real(kind=dp), parameter, public s16_a8
Definition qmmm_gaussian_data.F:390
qmmm_gaussian_data::s14_b1
real(kind=dp), parameter, public s14_b1
Definition qmmm_gaussian_data.F:350
qmmm_gaussian_data::s16_a10
real(kind=dp), parameter, public s16_a10
Definition qmmm_gaussian_data.F:392
qmmm_gaussian_data::s14_b9
real(kind=dp), parameter, public s14_b9
Definition qmmm_gaussian_data.F:358
qmmm_gaussian_data::s15_a4
real(kind=dp), parameter, public s15_a4
Definition qmmm_gaussian_data.F:369
qmmm_gaussian_data::g5_b1
real(kind=dp), parameter, public g5_b1
Definition qmmm_gaussian_data.F:45
qmmm_gaussian_data::s7_a6
real(kind=dp), parameter, public s7_a6
Definition qmmm_gaussian_data.F:271
qmmm_gaussian_data::g14_a3
real(kind=dp), parameter, public g14_a3
Definition qmmm_gaussian_data.F:146
qmmm_gaussian_data::s17_a6
real(kind=dp), parameter, public s17_a6
Definition qmmm_gaussian_data.F:406
qmmm_gaussian_data::s3_b3
real(kind=dp), parameter, public s3_b3
Definition qmmm_gaussian_data.F:242
qmmm_gaussian_data::s9_b5
real(kind=dp), parameter, public s9_b5
Definition qmmm_gaussian_data.F:289
qmmm_gaussian_data::g13_a1
real(kind=dp), parameter, public g13_a1
Definition qmmm_gaussian_data.F:129
qmmm_gaussian_data::s16_a15
real(kind=dp), parameter, public s16_a15
Definition qmmm_gaussian_data.F:397
qmmm_gaussian_data::s8_a2
real(kind=dp), parameter, public s8_a2
Definition qmmm_gaussian_data.F:276
qmmm_gaussian_data::s13_a6
real(kind=dp), parameter, public s13_a6
Definition qmmm_gaussian_data.F:340
qmmm_gaussian_data::g16_a13
real(kind=dp), parameter, public g16_a13
Definition qmmm_gaussian_data.F:189
qmmm_gaussian_data::g6_b2
real(kind=dp), parameter, public g6_b2
Definition qmmm_gaussian_data.F:53
qmmm_gaussian_data::g9_a8
real(kind=dp), parameter, public g9_a8
Definition qmmm_gaussian_data.F:86
qmmm_gaussian_data::g15_b15
real(kind=dp), parameter, public g15_b15
Definition qmmm_gaussian_data.F:174
qmmm_gaussian_data::g4_b1
real(kind=dp), parameter, public g4_b1
Definition qmmm_gaussian_data.F:39
qmmm_gaussian_data::s17_b13
real(kind=dp), parameter, public s17_b13
Definition qmmm_gaussian_data.F:413
qmmm_gaussian_data::s18_b16
real(kind=dp), parameter, public s18_b16
Definition qmmm_gaussian_data.F:435
qmmm_gaussian_data::g13_b9
real(kind=dp), parameter, public g13_b9
Definition qmmm_gaussian_data.F:137
qmmm_gaussian_data::g2_rc
real(kind=dp), parameter, public g2_rc
Definition qmmm_gaussian_data.F:29
qmmm_gaussian_data::s18_a11
real(kind=dp), parameter, public s18_a11
Definition qmmm_gaussian_data.F:430
qmmm_gaussian_data::g17_a4
real(kind=dp), parameter, public g17_a4
Definition qmmm_gaussian_data.F:198
qmmm_gaussian_data::s17_a3
real(kind=dp), parameter, public s17_a3
Definition qmmm_gaussian_data.F:403
qmmm_gaussian_data::s6_rc
real(kind=dp), parameter, public s6_rc
Definition qmmm_gaussian_data.F:257
qmmm_gaussian_data::g5_a5
real(kind=dp), parameter, public g5_a5
Definition qmmm_gaussian_data.F:49
qmmm_gaussian_data::s12_b10
real(kind=dp), parameter, public s12_b10
Definition qmmm_gaussian_data.F:330
qmmm_gaussian_data::g17_b12
real(kind=dp), parameter, public g17_b12
Definition qmmm_gaussian_data.F:206
qmmm_gaussian_data::s17_a9
real(kind=dp), parameter, public s17_a9
Definition qmmm_gaussian_data.F:409
qmmm_gaussian_data::s14_a9
real(kind=dp), parameter, public s14_a9
Definition qmmm_gaussian_data.F:358
qmmm_gaussian_data::g13_b3
real(kind=dp), parameter, public g13_b3
Definition qmmm_gaussian_data.F:131
qmmm_gaussian_data::g14_a4
real(kind=dp), parameter, public g14_a4
Definition qmmm_gaussian_data.F:147
qmmm_gaussian_data::g14_b9
real(kind=dp), parameter, public g14_b9
Definition qmmm_gaussian_data.F:152
qmmm_gaussian_data::s11_b7
real(kind=dp), parameter, public s11_b7
Definition qmmm_gaussian_data.F:314
qmmm_gaussian_data::s16_b6
real(kind=dp), parameter, public s16_b6
Definition qmmm_gaussian_data.F:388
qmmm_gaussian_data::g18_a15
real(kind=dp), parameter, public g18_a15
Definition qmmm_gaussian_data.F:228
qmmm_gaussian_data::g7_b4
real(kind=dp), parameter, public g7_b4
Definition qmmm_gaussian_data.F:63
qmmm_gaussian_data::s9_b4
real(kind=dp), parameter, public s9_b4
Definition qmmm_gaussian_data.F:288
qmmm_gaussian_data::g18_b8
real(kind=dp), parameter, public g18_b8
Definition qmmm_gaussian_data.F:221
qmmm_gaussian_data::g16_a3
real(kind=dp), parameter, public g16_a3
Definition qmmm_gaussian_data.F:179
qmmm_gaussian_data::g10_b8
real(kind=dp), parameter, public g10_b8
Definition qmmm_gaussian_data.F:97
qmmm_gaussian_data::g15_b1
real(kind=dp), parameter, public g15_b1
Definition qmmm_gaussian_data.F:160
qmmm_gaussian_data::g13_b7
real(kind=dp), parameter, public g13_b7
Definition qmmm_gaussian_data.F:135
qmmm_gaussian_data::g13_a9
real(kind=dp), parameter, public g13_a9
Definition qmmm_gaussian_data.F:137
qmmm_gaussian_data::s17_a2
real(kind=dp), parameter, public s17_a2
Definition qmmm_gaussian_data.F:402
qmmm_gaussian_data::s6_a6
real(kind=dp), parameter, public s6_a6
Definition qmmm_gaussian_data.F:263
qmmm_gaussian_data::g9_b5
real(kind=dp), parameter, public g9_b5
Definition qmmm_gaussian_data.F:83
qmmm_gaussian_data::s14_b14
real(kind=dp), parameter, public s14_b14
Definition qmmm_gaussian_data.F:363
qmmm_gaussian_data::g14_b6
real(kind=dp), parameter, public g14_b6
Definition qmmm_gaussian_data.F:149
qmmm_gaussian_data::g12_a4
real(kind=dp), parameter, public g12_a4
Definition qmmm_gaussian_data.F:118
qmmm_gaussian_data::s15_b6
real(kind=dp), parameter, public s15_b6
Definition qmmm_gaussian_data.F:371
qmmm_gaussian_data::g7_b7
real(kind=dp), parameter, public g7_b7
Definition qmmm_gaussian_data.F:66
qmmm_gaussian_data::s4_b4
real(kind=dp), parameter, public s4_b4
Definition qmmm_gaussian_data.F:248
qmmm_gaussian_data::s13_b2
real(kind=dp), parameter, public s13_b2
Definition qmmm_gaussian_data.F:336
qmmm_gaussian_data::s15_b7
real(kind=dp), parameter, public s15_b7
Definition qmmm_gaussian_data.F:372
qmmm_gaussian_data::s5_rc
real(kind=dp), parameter, public s5_rc
Definition qmmm_gaussian_data.F:250
qmmm_gaussian_data::g11_b11
real(kind=dp), parameter, public g11_b11
Definition qmmm_gaussian_data.F:112
qmmm_gaussian_data::g18_b14
real(kind=dp), parameter, public g18_b14
Definition qmmm_gaussian_data.F:227
qmmm_gaussian_data::g17_a15
real(kind=dp), parameter, public g17_a15
Definition qmmm_gaussian_data.F:209
qmmm_gaussian_data::s10_a6
real(kind=dp), parameter, public s10_a6
Definition qmmm_gaussian_data.F:301
qmmm_gaussian_data::g16_rc
real(kind=dp), parameter, public g16_rc
Definition qmmm_gaussian_data.F:176
qmmm_gaussian_data::g10_a6
real(kind=dp), parameter, public g10_a6
Definition qmmm_gaussian_data.F:95
qmmm_gaussian_data::s12_a1
real(kind=dp), parameter, public s12_a1
Definition qmmm_gaussian_data.F:321
qmmm_gaussian_data::g13_a4
real(kind=dp), parameter, public g13_a4
Definition qmmm_gaussian_data.F:132
qmmm_gaussian_data::g9_rc
real(kind=dp), parameter, public g9_rc
Definition qmmm_gaussian_data.F:78
qmmm_gaussian_data::s14_b11
real(kind=dp), parameter, public s14_b11
Definition qmmm_gaussian_data.F:360
qmmm_gaussian_data::g11_a9
real(kind=dp), parameter, public g11_a9
Definition qmmm_gaussian_data.F:110
qmmm_gaussian_data::g3_rc
real(kind=dp), parameter, public g3_rc
Definition qmmm_gaussian_data.F:33
qmmm_gaussian_data::g12_a9
real(kind=dp), parameter, public g12_a9
Definition qmmm_gaussian_data.F:123
qmmm_gaussian_data::g18_a10
real(kind=dp), parameter, public g18_a10
Definition qmmm_gaussian_data.F:223
qmmm_gaussian_data::g5_a1
real(kind=dp), parameter, public g5_a1
Definition qmmm_gaussian_data.F:45
qmmm_gaussian_data::s9_a6
real(kind=dp), parameter, public s9_a6
Definition qmmm_gaussian_data.F:290
qmmm_gaussian_data::s15_b10
real(kind=dp), parameter, public s15_b10
Definition qmmm_gaussian_data.F:375
qmmm_gaussian_data::g18_a2
real(kind=dp), parameter, public g18_a2
Definition qmmm_gaussian_data.F:215
qmmm_gaussian_data::s11_a8
real(kind=dp), parameter, public s11_a8
Definition qmmm_gaussian_data.F:315
qmmm_gaussian_data::s18_b1
real(kind=dp), parameter, public s18_b1
Definition qmmm_gaussian_data.F:420
qmmm_gaussian_data::s16_a3
real(kind=dp), parameter, public s16_a3
Definition qmmm_gaussian_data.F:385
qmmm_gaussian_data::g18_b11
real(kind=dp), parameter, public g18_b11
Definition qmmm_gaussian_data.F:224
qmmm_gaussian_data::s5_b3
real(kind=dp), parameter, public s5_b3
Definition qmmm_gaussian_data.F:253
qmmm_gaussian_data::g18_a13
real(kind=dp), parameter, public g18_a13
Definition qmmm_gaussian_data.F:226
qmmm_gaussian_data::s13_a5
real(kind=dp), parameter, public s13_a5
Definition qmmm_gaussian_data.F:339
qmmm_gaussian_data::g11_b1
real(kind=dp), parameter, public g11_b1
Definition qmmm_gaussian_data.F:102
qmmm_gaussian_data::s15_a11
real(kind=dp), parameter, public s15_a11
Definition qmmm_gaussian_data.F:376
qmmm_gaussian_data::s13_a12
real(kind=dp), parameter, public s13_a12
Definition qmmm_gaussian_data.F:346
qmmm_gaussian_data::s16_a9
real(kind=dp), parameter, public s16_a9
Definition qmmm_gaussian_data.F:391
qmmm_gaussian_data::s13_b13
real(kind=dp), parameter, public s13_b13
Definition qmmm_gaussian_data.F:347
qmmm_gaussian_data::s14_a11
real(kind=dp), parameter, public s14_a11
Definition qmmm_gaussian_data.F:360
qmmm_gaussian_data::s9_a1
real(kind=dp), parameter, public s9_a1
Definition qmmm_gaussian_data.F:285
qmmm_gaussian_data::s2_a1
real(kind=dp), parameter, public s2_a1
Definition qmmm_gaussian_data.F:236
qmmm_gaussian_data::g16_a6
real(kind=dp), parameter, public g16_a6
Definition qmmm_gaussian_data.F:182
qmmm_gaussian_data::s18_b12
real(kind=dp), parameter, public s18_b12
Definition qmmm_gaussian_data.F:431
qmmm_gaussian_data::s16_a4
real(kind=dp), parameter, public s16_a4
Definition qmmm_gaussian_data.F:386
qmmm_gaussian_data::g15_b9
real(kind=dp), parameter, public g15_b9
Definition qmmm_gaussian_data.F:168
qmmm_gaussian_data::s18_b18
real(kind=dp), parameter, public s18_b18
Definition qmmm_gaussian_data.F:437
qmmm_gaussian_data::g13_a7
real(kind=dp), parameter, public g13_a7
Definition qmmm_gaussian_data.F:135
qmmm_gaussian_data::s6_a4
real(kind=dp), parameter, public s6_a4
Definition qmmm_gaussian_data.F:261
qmmm_gaussian_data::g17_a1
real(kind=dp), parameter, public g17_a1
Definition qmmm_gaussian_data.F:195
qmmm_gaussian_data::g10_a1
real(kind=dp), parameter, public g10_a1
Definition qmmm_gaussian_data.F:90
qmmm_gaussian_data::g14_a11
real(kind=dp), parameter, public g14_a11
Definition qmmm_gaussian_data.F:154
qmmm_gaussian_data::g17_b13
real(kind=dp), parameter, public g17_b13
Definition qmmm_gaussian_data.F:207
qmmm_gaussian_data::g16_a4
real(kind=dp), parameter, public g16_a4
Definition qmmm_gaussian_data.F:180
qmmm_gaussian_data::s18_b14
real(kind=dp), parameter, public s18_b14
Definition qmmm_gaussian_data.F:433
qmmm_gaussian_data::s16_a12
real(kind=dp), parameter, public s16_a12
Definition qmmm_gaussian_data.F:394
qmmm_gaussian_data::s15_b12
real(kind=dp), parameter, public s15_b12
Definition qmmm_gaussian_data.F:377
qmmm_gaussian_data::s15_b5
real(kind=dp), parameter, public s15_b5
Definition qmmm_gaussian_data.F:370
qmmm_gaussian_data::g14_b1
real(kind=dp), parameter, public g14_b1
Definition qmmm_gaussian_data.F:144
qmmm_gaussian_data::g4_b3
real(kind=dp), parameter, public g4_b3
Definition qmmm_gaussian_data.F:41
qmmm_gaussian_data::s17_b17
real(kind=dp), parameter, public s17_b17
Definition qmmm_gaussian_data.F:417
qmmm_gaussian_data::s15_a1
real(kind=dp), parameter, public s15_a1
Definition qmmm_gaussian_data.F:366
qmmm_gaussian_data::g7_a7
real(kind=dp), parameter, public g7_a7
Definition qmmm_gaussian_data.F:66
qmmm_gaussian_data::s16_b1
real(kind=dp), parameter, public s16_b1
Definition qmmm_gaussian_data.F:383
qmmm_gaussian_data::g18_a3
real(kind=dp), parameter, public g18_a3
Definition qmmm_gaussian_data.F:216
qmmm_gaussian_data::s14_b12
real(kind=dp), parameter, public s14_b12
Definition qmmm_gaussian_data.F:361
qmmm_gaussian_data::s15_b13
real(kind=dp), parameter, public s15_b13
Definition qmmm_gaussian_data.F:378
qmmm_gaussian_data::g3_a2
real(kind=dp), parameter, public g3_a2
Definition qmmm_gaussian_data.F:35
qmmm_gaussian_data::s13_b5
real(kind=dp), parameter, public s13_b5
Definition qmmm_gaussian_data.F:339
qmmm_gaussian_data::g17_b4
real(kind=dp), parameter, public g17_b4
Definition qmmm_gaussian_data.F:198
qmmm_gaussian_data::s11_rc
real(kind=dp), parameter, public s11_rc
Definition qmmm_gaussian_data.F:307
qmmm_gaussian_data::g15_a10
real(kind=dp), parameter, public g15_a10
Definition qmmm_gaussian_data.F:169
qmmm_gaussian_data::s13_a4
real(kind=dp), parameter, public s13_a4
Definition qmmm_gaussian_data.F:338
qmmm_gaussian_data::g15_b11
real(kind=dp), parameter, public g15_b11
Definition qmmm_gaussian_data.F:170
qmmm_gaussian_data::g18_a16
real(kind=dp), parameter, public g18_a16
Definition qmmm_gaussian_data.F:229
qmmm_gaussian_data::s18_a15
real(kind=dp), parameter, public s18_a15
Definition qmmm_gaussian_data.F:434
qmmm_gaussian_data::g17_b15
real(kind=dp), parameter, public g17_b15
Definition qmmm_gaussian_data.F:209
qmmm_gaussian_data::s4_a3
real(kind=dp), parameter, public s4_a3
Definition qmmm_gaussian_data.F:247
qmmm_gaussian_data::s18_a10
real(kind=dp), parameter, public s18_a10
Definition qmmm_gaussian_data.F:429
qmmm_gaussian_data::s10_b10
real(kind=dp), parameter, public s10_b10
Definition qmmm_gaussian_data.F:305
qmmm_gaussian_data::g12_b9
real(kind=dp), parameter, public g12_b9
Definition qmmm_gaussian_data.F:123
qmmm_gaussian_data::s13_b10
real(kind=dp), parameter, public s13_b10
Definition qmmm_gaussian_data.F:344
qmmm_gaussian_data::g11_b7
real(kind=dp), parameter, public g11_b7
Definition qmmm_gaussian_data.F:108
qmmm_gaussian_data::g15_a11
real(kind=dp), parameter, public g15_a11
Definition qmmm_gaussian_data.F:170
qmmm_gaussian_data::s11_a11
real(kind=dp), parameter, public s11_a11
Definition qmmm_gaussian_data.F:318
qmmm_gaussian_data::g16_b7
real(kind=dp), parameter, public g16_b7
Definition qmmm_gaussian_data.F:183
qmmm_gaussian_data::s14_b7
real(kind=dp), parameter, public s14_b7
Definition qmmm_gaussian_data.F:356
qmmm_gaussian_data::s12_b4
real(kind=dp), parameter, public s12_b4
Definition qmmm_gaussian_data.F:324
qmmm_gaussian_data::s13_b3
real(kind=dp), parameter, public s13_b3
Definition qmmm_gaussian_data.F:337
qmmm_gaussian_data::s9_rc
real(kind=dp), parameter, public s9_rc
Definition qmmm_gaussian_data.F:284
qmmm_gaussian_data::s17_b11
real(kind=dp), parameter, public s17_b11
Definition qmmm_gaussian_data.F:411
qmmm_gaussian_data::g15_b2
real(kind=dp), parameter, public g15_b2
Definition qmmm_gaussian_data.F:161
qmmm_gaussian_data::g12_a12
real(kind=dp), parameter, public g12_a12
Definition qmmm_gaussian_data.F:126
qmmm_gaussian_data::s8_a6
real(kind=dp), parameter, public s8_a6
Definition qmmm_gaussian_data.F:280
qmmm_gaussian_data::s10_a10
real(kind=dp), parameter, public s10_a10
Definition qmmm_gaussian_data.F:305
qmmm_gaussian_data::s8_a4
real(kind=dp), parameter, public s8_a4
Definition qmmm_gaussian_data.F:278
qmmm_gaussian_data::g17_a7
real(kind=dp), parameter, public g17_a7
Definition qmmm_gaussian_data.F:201
qmmm_gaussian_data::s18_b3
real(kind=dp), parameter, public s18_b3
Definition qmmm_gaussian_data.F:422
qmmm_gaussian_data::g15_a15
real(kind=dp), parameter, public g15_a15
Definition qmmm_gaussian_data.F:174
qmmm_gaussian_data::s6_b3
real(kind=dp), parameter, public s6_b3
Definition qmmm_gaussian_data.F:260
qmmm_gaussian_data::s18_b2
real(kind=dp), parameter, public s18_b2
Definition qmmm_gaussian_data.F:421
qmmm_gaussian_data::s17_b15
real(kind=dp), parameter, public s17_b15
Definition qmmm_gaussian_data.F:415
qmmm_gaussian_data::s8_a1
real(kind=dp), parameter, public s8_a1
Definition qmmm_gaussian_data.F:275
qmmm_gaussian_data::s17_a7
real(kind=dp), parameter, public s17_a7
Definition qmmm_gaussian_data.F:407
qmmm_gaussian_data::s15_a6
real(kind=dp), parameter, public s15_a6
Definition qmmm_gaussian_data.F:371
qmmm_gaussian_data::s3_b1
real(kind=dp), parameter, public s3_b1
Definition qmmm_gaussian_data.F:240
qmmm_gaussian_data::s11_a7
real(kind=dp), parameter, public s11_a7
Definition qmmm_gaussian_data.F:314
qmmm_gaussian_data::s18_a3
real(kind=dp), parameter, public s18_a3
Definition qmmm_gaussian_data.F:422
qmmm_gaussian_data::g18_b15
real(kind=dp), parameter, public g18_b15
Definition qmmm_gaussian_data.F:228
qmmm_gaussian_data::g13_b4
real(kind=dp), parameter, public g13_b4
Definition qmmm_gaussian_data.F:132
qmmm_gaussian_data::g13_b8
real(kind=dp), parameter, public g13_b8
Definition qmmm_gaussian_data.F:136
qmmm_gaussian_data::s17_b9
real(kind=dp), parameter, public s17_b9
Definition qmmm_gaussian_data.F:409
qmmm_gaussian_data::s18_a13
real(kind=dp), parameter, public s18_a13
Definition qmmm_gaussian_data.F:432
qmmm_gaussian_data::g4_b4
real(kind=dp), parameter, public g4_b4
Definition qmmm_gaussian_data.F:42
qmmm_gaussian_data::s14_a4
real(kind=dp), parameter, public s14_a4
Definition qmmm_gaussian_data.F:353
qmmm_gaussian_data::s18_b9
real(kind=dp), parameter, public s18_b9
Definition qmmm_gaussian_data.F:428
qmmm_gaussian_data::s10_b6
real(kind=dp), parameter, public s10_b6
Definition qmmm_gaussian_data.F:301
qmmm_gaussian_data::g11_b6
real(kind=dp), parameter, public g11_b6
Definition qmmm_gaussian_data.F:107
qmmm_gaussian_data::s4_a2
real(kind=dp), parameter, public s4_a2
Definition qmmm_gaussian_data.F:246
qmmm_gaussian_data::g14_a5
real(kind=dp), parameter, public g14_a5
Definition qmmm_gaussian_data.F:148
qmmm_gaussian_data::s16_a14
real(kind=dp), parameter, public s16_a14
Definition qmmm_gaussian_data.F:396
qmmm_gaussian_data::g12_b8
real(kind=dp), parameter, public g12_b8
Definition qmmm_gaussian_data.F:122
qmmm_gaussian_data::s13_a7
real(kind=dp), parameter, public s13_a7
Definition qmmm_gaussian_data.F:341
qmmm_gaussian_data::g13_b13
real(kind=dp), parameter, public g13_b13
Definition qmmm_gaussian_data.F:141
qmmm_gaussian_data::s14_b13
real(kind=dp), parameter, public s14_b13
Definition qmmm_gaussian_data.F:362
qmmm_gaussian_data::g6_b3
real(kind=dp), parameter, public g6_b3
Definition qmmm_gaussian_data.F:54
qmmm_gaussian_data::g6_b1
real(kind=dp), parameter, public g6_b1
Definition qmmm_gaussian_data.F:52
qmmm_gaussian_data::s14_a5
real(kind=dp), parameter, public s14_a5
Definition qmmm_gaussian_data.F:354
qmmm_gaussian_data::s18_rc
real(kind=dp), parameter, public s18_rc
Definition qmmm_gaussian_data.F:419
qmmm_gaussian_data::s13_rc
real(kind=dp), parameter, public s13_rc
Definition qmmm_gaussian_data.F:334
qmmm_gaussian_data::g18_a12
real(kind=dp), parameter, public g18_a12
Definition qmmm_gaussian_data.F:225
qmmm_gaussian_data::g6_a6
real(kind=dp), parameter, public g6_a6
Definition qmmm_gaussian_data.F:57
qmmm_gaussian_data::s18_a5
real(kind=dp), parameter, public s18_a5
Definition qmmm_gaussian_data.F:424
qmmm_gaussian_data::g16_b3
real(kind=dp), parameter, public g16_b3
Definition qmmm_gaussian_data.F:179
qmmm_gaussian_data::g2_b1
real(kind=dp), parameter, public g2_b1
Definition qmmm_gaussian_data.F:30
qmmm_gaussian_data::g15_b8
real(kind=dp), parameter, public g15_b8
Definition qmmm_gaussian_data.F:167
qmmm_gaussian_data::g10_a3
real(kind=dp), parameter, public g10_a3
Definition qmmm_gaussian_data.F:92
qmmm_gaussian_data::g14_a9
real(kind=dp), parameter, public g14_a9
Definition qmmm_gaussian_data.F:152
qmmm_gaussian_data::g9_b8
real(kind=dp), parameter, public g9_b8
Definition qmmm_gaussian_data.F:86
qmmm_gaussian_data::s11_b5
real(kind=dp), parameter, public s11_b5
Definition qmmm_gaussian_data.F:312
qmmm_gaussian_data::s7_a5
real(kind=dp), parameter, public s7_a5
Definition qmmm_gaussian_data.F:270
qmmm_gaussian_data::s10_b3
real(kind=dp), parameter, public s10_b3
Definition qmmm_gaussian_data.F:298
qmmm_gaussian_data::g9_a7
real(kind=dp), parameter, public g9_a7
Definition qmmm_gaussian_data.F:85
qmmm_gaussian_data::g8_a3
real(kind=dp), parameter, public g8_a3
Definition qmmm_gaussian_data.F:71
qmmm_gaussian_data::g7_a5
real(kind=dp), parameter, public g7_a5
Definition qmmm_gaussian_data.F:64
qmmm_gaussian_data::g13_a6
real(kind=dp), parameter, public g13_a6
Definition qmmm_gaussian_data.F:134
qmmm_gaussian_data::g13_a13
real(kind=dp), parameter, public g13_a13
Definition qmmm_gaussian_data.F:141
qmmm_gaussian_data::s16_b4
real(kind=dp), parameter, public s16_b4
Definition qmmm_gaussian_data.F:386
qmmm_gaussian_data::g13_b6
real(kind=dp), parameter, public g13_b6
Definition qmmm_gaussian_data.F:134
qmmm_gaussian_data::g18_b7
real(kind=dp), parameter, public g18_b7
Definition qmmm_gaussian_data.F:220
qmmm_gaussian_data::g3_b3
real(kind=dp), parameter, public g3_b3
Definition qmmm_gaussian_data.F:36
qmmm_gaussian_data::s15_b3
real(kind=dp), parameter, public s15_b3
Definition qmmm_gaussian_data.F:368
qmmm_gaussian_data::g5_a4
real(kind=dp), parameter, public g5_a4
Definition qmmm_gaussian_data.F:48
qmmm_gaussian_data::g10_b2
real(kind=dp), parameter, public g10_b2
Definition qmmm_gaussian_data.F:91
qmmm_gaussian_data::g6_b6
real(kind=dp), parameter, public g6_b6
Definition qmmm_gaussian_data.F:57
qmmm_gaussian_data::g15_a7
real(kind=dp), parameter, public g15_a7
Definition qmmm_gaussian_data.F:166
qmmm_gaussian_data::g6_a5
real(kind=dp), parameter, public g6_a5
Definition qmmm_gaussian_data.F:56
qmmm_gaussian_data::s8_b5
real(kind=dp), parameter, public s8_b5
Definition qmmm_gaussian_data.F:279
qmmm_gaussian_data::s14_a8
real(kind=dp), parameter, public s14_a8
Definition qmmm_gaussian_data.F:357
qmmm_gaussian_data::g18_a6
real(kind=dp), parameter, public g18_a6
Definition qmmm_gaussian_data.F:219
qmmm_gaussian_data::g12_b1
real(kind=dp), parameter, public g12_b1
Definition qmmm_gaussian_data.F:115
qmmm_gaussian_data::s8_b3
real(kind=dp), parameter, public s8_b3
Definition qmmm_gaussian_data.F:277
qmmm_gaussian_data::s12_a9
real(kind=dp), parameter, public s12_a9
Definition qmmm_gaussian_data.F:329
qmmm_gaussian_data::s17_a8
real(kind=dp), parameter, public s17_a8
Definition qmmm_gaussian_data.F:408
qmmm_gaussian_data::s11_a9
real(kind=dp), parameter, public s11_a9
Definition qmmm_gaussian_data.F:316
qmmm_gaussian_data::s11_b9
real(kind=dp), parameter, public s11_b9
Definition qmmm_gaussian_data.F:316
qmmm_gaussian_data::s6_a2
real(kind=dp), parameter, public s6_a2
Definition qmmm_gaussian_data.F:259
qmmm_gaussian_data::g14_a14
real(kind=dp), parameter, public g14_a14
Definition qmmm_gaussian_data.F:157
qmmm_gaussian_data::g5_b4
real(kind=dp), parameter, public g5_b4
Definition qmmm_gaussian_data.F:48
qmmm_gaussian_data::g14_rc
real(kind=dp), parameter, public g14_rc
Definition qmmm_gaussian_data.F:143
qmmm_gaussian_data::s12_a12
real(kind=dp), parameter, public s12_a12
Definition qmmm_gaussian_data.F:332
qmmm_gaussian_data::g5_b3
real(kind=dp), parameter, public g5_b3
Definition qmmm_gaussian_data.F:47
qmmm_gaussian_data::s15_a3
real(kind=dp), parameter, public s15_a3
Definition qmmm_gaussian_data.F:368
qmmm_gaussian_data::g15_b12
real(kind=dp), parameter, public g15_b12
Definition qmmm_gaussian_data.F:171
qmmm_gaussian_data::s16_a1
real(kind=dp), parameter, public s16_a1
Definition qmmm_gaussian_data.F:383
qmmm_gaussian_data::s17_b5
real(kind=dp), parameter, public s17_b5
Definition qmmm_gaussian_data.F:405
qmmm_gaussian_data::s10_a8
real(kind=dp), parameter, public s10_a8
Definition qmmm_gaussian_data.F:303
qmmm_gaussian_data::s18_a6
real(kind=dp), parameter, public s18_a6
Definition qmmm_gaussian_data.F:425
qmmm_gaussian_data::g15_a13
real(kind=dp), parameter, public g15_a13
Definition qmmm_gaussian_data.F:172
qmmm_gaussian_data::s14_b10
real(kind=dp), parameter, public s14_b10
Definition qmmm_gaussian_data.F:359
qmmm_gaussian_data::s4_a1
real(kind=dp), parameter, public s4_a1
Definition qmmm_gaussian_data.F:245
qmmm_gaussian_data::s18_a14
real(kind=dp), parameter, public s18_a14
Definition qmmm_gaussian_data.F:433
qmmm_gaussian_data::s6_b5
real(kind=dp), parameter, public s6_b5
Definition qmmm_gaussian_data.F:262
qmmm_gaussian_data::s17_b2
real(kind=dp), parameter, public s17_b2
Definition qmmm_gaussian_data.F:402
qmmm_gaussian_data::s17_a14
real(kind=dp), parameter, public s17_a14
Definition qmmm_gaussian_data.F:414
qmmm_gaussian_data::s12_b2
real(kind=dp), parameter, public s12_b2
Definition qmmm_gaussian_data.F:322
qmmm_gaussian_data::g14_a7
real(kind=dp), parameter, public g14_a7
Definition qmmm_gaussian_data.F:150
qmmm_gaussian_data::g17_a13
real(kind=dp), parameter, public g17_a13
Definition qmmm_gaussian_data.F:207
qmmm_gaussian_data::s7_a7
real(kind=dp), parameter, public s7_a7
Definition qmmm_gaussian_data.F:272
qmmm_gaussian_data::g10_a10
real(kind=dp), parameter, public g10_a10
Definition qmmm_gaussian_data.F:99
qmmm_gaussian_data::g10_b6
real(kind=dp), parameter, public g10_b6
Definition qmmm_gaussian_data.F:95
qmmm_gaussian_data::g7_b2
real(kind=dp), parameter, public g7_b2
Definition qmmm_gaussian_data.F:61
qmmm_gaussian_data::s16_a7
real(kind=dp), parameter, public s16_a7
Definition qmmm_gaussian_data.F:389
qmmm_gaussian_data::s3_b2
real(kind=dp), parameter, public s3_b2
Definition qmmm_gaussian_data.F:241
qmmm_gaussian_data::s7_rc
real(kind=dp), parameter, public s7_rc
Definition qmmm_gaussian_data.F:265
qmmm_gaussian_data::g16_a11
real(kind=dp), parameter, public g16_a11
Definition qmmm_gaussian_data.F:187
qmmm_gaussian_data::s16_b13
real(kind=dp), parameter, public s16_b13
Definition qmmm_gaussian_data.F:395
qmmm_gaussian_data::s11_b2
real(kind=dp), parameter, public s11_b2
Definition qmmm_gaussian_data.F:309
qmmm_gaussian_data::g6_a4
real(kind=dp), parameter, public g6_a4
Definition qmmm_gaussian_data.F:55
qmmm_gaussian_data::s14_a12
real(kind=dp), parameter, public s14_a12
Definition qmmm_gaussian_data.F:361
qmmm_gaussian_data::s12_b12
real(kind=dp), parameter, public s12_b12
Definition qmmm_gaussian_data.F:332
qmmm_gaussian_data::s11_b3
real(kind=dp), parameter, public s11_b3
Definition qmmm_gaussian_data.F:310
qmmm_gaussian_data::s18_b13
real(kind=dp), parameter, public s18_b13
Definition qmmm_gaussian_data.F:432
qmmm_gaussian_data::s14_b4
real(kind=dp), parameter, public s14_b4
Definition qmmm_gaussian_data.F:353
qmmm_gaussian_data::s15_a10
real(kind=dp), parameter, public s15_a10
Definition qmmm_gaussian_data.F:375
qmmm_gaussian_data::s13_a11
real(kind=dp), parameter, public s13_a11
Definition qmmm_gaussian_data.F:345
qmmm_gaussian_data::s3_a2
real(kind=dp), parameter, public s3_a2
Definition qmmm_gaussian_data.F:241
qmmm_gaussian_data::s13_a13
real(kind=dp), parameter, public s13_a13
Definition qmmm_gaussian_data.F:347
qmmm_gaussian_data::s10_a5
real(kind=dp), parameter, public s10_a5
Definition qmmm_gaussian_data.F:300
qmmm_gaussian_data::s13_a8
real(kind=dp), parameter, public s13_a8
Definition qmmm_gaussian_data.F:342
qmmm_gaussian_data::g15_a6
real(kind=dp), parameter, public g15_a6
Definition qmmm_gaussian_data.F:165
qmmm_gaussian_data::g18_b4
real(kind=dp), parameter, public g18_b4
Definition qmmm_gaussian_data.F:217
qmmm_gaussian_data::s16_a16
real(kind=dp), parameter, public s16_a16
Definition qmmm_gaussian_data.F:398
qmmm_gaussian_data::g7_a3
real(kind=dp), parameter, public g7_a3
Definition qmmm_gaussian_data.F:62
qmmm_gaussian_data::g16_a5
real(kind=dp), parameter, public g16_a5
Definition qmmm_gaussian_data.F:181
qmmm_gaussian_data::s18_b7
real(kind=dp), parameter, public s18_b7
Definition qmmm_gaussian_data.F:426
qmmm_gaussian_data::g8_b6
real(kind=dp), parameter, public g8_b6
Definition qmmm_gaussian_data.F:74
qmmm_gaussian_data::g17_a10
real(kind=dp), parameter, public g17_a10
Definition qmmm_gaussian_data.F:204
qmmm_gaussian_data::g17_b9
real(kind=dp), parameter, public g17_b9
Definition qmmm_gaussian_data.F:203
qmmm_gaussian_data::g12_b3
real(kind=dp), parameter, public g12_b3
Definition qmmm_gaussian_data.F:117
qmmm_gaussian_data::s12_a8
real(kind=dp), parameter, public s12_a8
Definition qmmm_gaussian_data.F:328
qmmm_gaussian_data::s15_rc
real(kind=dp), parameter, public s15_rc
Definition qmmm_gaussian_data.F:365
qmmm_gaussian_data::g10_a4
real(kind=dp), parameter, public g10_a4
Definition qmmm_gaussian_data.F:93
qmmm_gaussian_data::g16_b9
real(kind=dp), parameter, public g16_b9
Definition qmmm_gaussian_data.F:185
qmmm_gaussian_data::s13_b11
real(kind=dp), parameter, public s13_b11
Definition qmmm_gaussian_data.F:345
qmmm_gaussian_data::g18_a11
real(kind=dp), parameter, public g18_a11
Definition qmmm_gaussian_data.F:224
qmmm_gaussian_data::g17_b7
real(kind=dp), parameter, public g17_b7
Definition qmmm_gaussian_data.F:201
qmmm_gaussian_data::s5_a3
real(kind=dp), parameter, public s5_a3
Definition qmmm_gaussian_data.F:253
qmmm_gaussian_data::g18_a14
real(kind=dp), parameter, public g18_a14
Definition qmmm_gaussian_data.F:227
qmmm_gaussian_data::s13_b1
real(kind=dp), parameter, public s13_b1
Definition qmmm_gaussian_data.F:335
qmmm_gaussian_data::g14_b7
real(kind=dp), parameter, public g14_b7
Definition qmmm_gaussian_data.F:150
qmmm_gaussian_data::s10_a7
real(kind=dp), parameter, public s10_a7
Definition qmmm_gaussian_data.F:302
qmmm_gaussian_data::g12_a2
real(kind=dp), parameter, public g12_a2
Definition qmmm_gaussian_data.F:116
qmmm_gaussian_data::g13_a8
real(kind=dp), parameter, public g13_a8
Definition qmmm_gaussian_data.F:136
qmmm_gaussian_data::g11_a6
real(kind=dp), parameter, public g11_a6
Definition qmmm_gaussian_data.F:107
qmmm_gaussian_data::g11_b9
real(kind=dp), parameter, public g11_b9
Definition qmmm_gaussian_data.F:110
qmmm_gaussian_data::g16_b10
real(kind=dp), parameter, public g16_b10
Definition qmmm_gaussian_data.F:186
qmmm_gaussian_data::s11_a2
real(kind=dp), parameter, public s11_a2
Definition qmmm_gaussian_data.F:309
qmmm_gaussian_data::g17_a6
real(kind=dp), parameter, public g17_a6
Definition qmmm_gaussian_data.F:200
qmmm_gaussian_data::s9_b3
real(kind=dp), parameter, public s9_b3
Definition qmmm_gaussian_data.F:287
qmmm_gaussian_data::g16_a12
real(kind=dp), parameter, public g16_a12
Definition qmmm_gaussian_data.F:188
qmmm_gaussian_data::s16_b2
real(kind=dp), parameter, public s16_b2
Definition qmmm_gaussian_data.F:384
qmmm_gaussian_data::g16_a14
real(kind=dp), parameter, public g16_a14
Definition qmmm_gaussian_data.F:190
qmmm_gaussian_data::g18_a1
real(kind=dp), parameter, public g18_a1
Definition qmmm_gaussian_data.F:214
qmmm_gaussian_data::s17_b12
real(kind=dp), parameter, public s17_b12
Definition qmmm_gaussian_data.F:412
qmmm_gaussian_data::s12_b8
real(kind=dp), parameter, public s12_b8
Definition qmmm_gaussian_data.F:328
qmmm_gaussian_data::s17_b3
real(kind=dp), parameter, public s17_b3
Definition qmmm_gaussian_data.F:403
qmmm_gaussian_data::g18_a18
real(kind=dp), parameter, public g18_a18
Definition qmmm_gaussian_data.F:231
qmmm_gaussian_data::s11_a3
real(kind=dp), parameter, public s11_a3
Definition qmmm_gaussian_data.F:310
qmmm_gaussian_data::s4_b3
real(kind=dp), parameter, public s4_b3
Definition qmmm_gaussian_data.F:247
qmmm_gaussian_data::g9_a6
real(kind=dp), parameter, public g9_a6
Definition qmmm_gaussian_data.F:84
qmmm_gaussian_data::s8_b1
real(kind=dp), parameter, public s8_b1
Definition qmmm_gaussian_data.F:275
qmmm_gaussian_data::s15_a8
real(kind=dp), parameter, public s15_a8
Definition qmmm_gaussian_data.F:373
qmmm_gaussian_data::s5_b1
real(kind=dp), parameter, public s5_b1
Definition qmmm_gaussian_data.F:251
qmmm_gaussian_data::g18_b3
real(kind=dp), parameter, public g18_b3
Definition qmmm_gaussian_data.F:216
qmmm_gaussian_data::g13_a3
real(kind=dp), parameter, public g13_a3
Definition qmmm_gaussian_data.F:131
qmmm_gaussian_data::g8_a5
real(kind=dp), parameter, public g8_a5
Definition qmmm_gaussian_data.F:73
qmmm_gaussian_data::g5_b5
real(kind=dp), parameter, public g5_b5
Definition qmmm_gaussian_data.F:49
qmmm_gaussian_data::g8_a2
real(kind=dp), parameter, public g8_a2
Definition qmmm_gaussian_data.F:70
qmmm_gaussian_data::g10_a8
real(kind=dp), parameter, public g10_a8
Definition qmmm_gaussian_data.F:97
qmmm_gaussian_data::s17_a1
real(kind=dp), parameter, public s17_a1
Definition qmmm_gaussian_data.F:401
qmmm_gaussian_data::g4_a4
real(kind=dp), parameter, public g4_a4
Definition qmmm_gaussian_data.F:42
qmmm_gaussian_data::s7_b1
real(kind=dp), parameter, public s7_b1
Definition qmmm_gaussian_data.F:266
qmmm_gaussian_data::s15_a12
real(kind=dp), parameter, public s15_a12
Definition qmmm_gaussian_data.F:377
qmmm_gaussian_data::g17_b3
real(kind=dp), parameter, public g17_b3
Definition qmmm_gaussian_data.F:197
qmmm_gaussian_data::g8_a7
real(kind=dp), parameter, public g8_a7
Definition qmmm_gaussian_data.F:75
qmmm_gaussian_data::s15_a14
real(kind=dp), parameter, public s15_a14
Definition qmmm_gaussian_data.F:379
qmmm_gaussian_data::g15_a8
real(kind=dp), parameter, public g15_a8
Definition qmmm_gaussian_data.F:167
qmmm_gaussian_data::g15_a1
real(kind=dp), parameter, public g15_a1
Definition qmmm_gaussian_data.F:160
qmmm_gaussian_data::s10_b8
real(kind=dp), parameter, public s10_b8
Definition qmmm_gaussian_data.F:303
qmmm_gaussian_data::s15_a9
real(kind=dp), parameter, public s15_a9
Definition qmmm_gaussian_data.F:374
qmmm_gaussian_data::s12_b3
real(kind=dp), parameter, public s12_b3
Definition qmmm_gaussian_data.F:323
qmmm_gaussian_data::g6_b5
real(kind=dp), parameter, public g6_b5
Definition qmmm_gaussian_data.F:56
qmmm_gaussian_data::s11_b6
real(kind=dp), parameter, public s11_b6
Definition qmmm_gaussian_data.F:313
qmmm_gaussian_data::s16_b14
real(kind=dp), parameter, public s16_b14
Definition qmmm_gaussian_data.F:396
qmmm_gaussian_data::g9_b9
real(kind=dp), parameter, public g9_b9
Definition qmmm_gaussian_data.F:87
qmmm_gaussian_data::s5_a5
real(kind=dp), parameter, public s5_a5
Definition qmmm_gaussian_data.F:255
qmmm_gaussian_data::g13_b11
real(kind=dp), parameter, public g13_b11
Definition qmmm_gaussian_data.F:139
qmmm_gaussian_data::s16_b5
real(kind=dp), parameter, public s16_b5
Definition qmmm_gaussian_data.F:387
qmmm_gaussian_data::s18_b6
real(kind=dp), parameter, public s18_b6
Definition qmmm_gaussian_data.F:425
qmmm_gaussian_data::g18_b12
real(kind=dp), parameter, public g18_b12
Definition qmmm_gaussian_data.F:225
qmmm_gaussian_data::s15_a15
real(kind=dp), parameter, public s15_a15
Definition qmmm_gaussian_data.F:380
qmmm_gaussian_data::s8_b8
real(kind=dp), parameter, public s8_b8
Definition qmmm_gaussian_data.F:282
qmmm_gaussian_data::g17_a17
real(kind=dp), parameter, public g17_a17
Definition qmmm_gaussian_data.F:211
qmmm_gaussian_data::s2_b1
real(kind=dp), parameter, public s2_b1
Definition qmmm_gaussian_data.F:236
qmmm_gaussian_data::s8_a3
real(kind=dp), parameter, public s8_a3
Definition qmmm_gaussian_data.F:277
qmmm_gaussian_data::g14_b14
real(kind=dp), parameter, public g14_b14
Definition qmmm_gaussian_data.F:157
qmmm_gaussian_data::g16_b6
real(kind=dp), parameter, public g16_b6
Definition qmmm_gaussian_data.F:182
qmmm_gaussian_data::g9_a2
real(kind=dp), parameter, public g9_a2
Definition qmmm_gaussian_data.F:80
qmmm_gaussian_data::g12_b2
real(kind=dp), parameter, public g12_b2
Definition qmmm_gaussian_data.F:116
qmmm_gaussian_data::g10_b3
real(kind=dp), parameter, public g10_b3
Definition qmmm_gaussian_data.F:92
qmmm_gaussian_data::s5_b5
real(kind=dp), parameter, public s5_b5
Definition qmmm_gaussian_data.F:255
qmmm_gaussian_data::s13_a9
real(kind=dp), parameter, public s13_a9
Definition qmmm_gaussian_data.F:343
qmmm_gaussian_data::g11_a2
real(kind=dp), parameter, public g11_a2
Definition qmmm_gaussian_data.F:103
qmmm_gaussian_data::s17_b14
real(kind=dp), parameter, public s17_b14
Definition qmmm_gaussian_data.F:414
qmmm_gaussian_data::s18_a4
real(kind=dp), parameter, public s18_a4
Definition qmmm_gaussian_data.F:423
qmmm_gaussian_data::g10_b9
real(kind=dp), parameter, public g10_b9
Definition qmmm_gaussian_data.F:98
qmmm_gaussian_data::g18_b18
real(kind=dp), parameter, public g18_b18
Definition qmmm_gaussian_data.F:231
qmmm_gaussian_data::g12_a10
real(kind=dp), parameter, public g12_a10
Definition qmmm_gaussian_data.F:124
qmmm_gaussian_data::s3_a1
real(kind=dp), parameter, public s3_a1
Definition qmmm_gaussian_data.F:240
qmmm_gaussian_data::g18_a8
real(kind=dp), parameter, public g18_a8
Definition qmmm_gaussian_data.F:221
qmmm_gaussian_data::s17_b7
real(kind=dp), parameter, public s17_b7
Definition qmmm_gaussian_data.F:407
qmmm_gaussian_data::s18_a16
real(kind=dp), parameter, public s18_a16
Definition qmmm_gaussian_data.F:435
qmmm_gaussian_data::g11_a10
real(kind=dp), parameter, public g11_a10
Definition qmmm_gaussian_data.F:111
qmmm_gaussian_data::s12_a11
real(kind=dp), parameter, public s12_a11
Definition qmmm_gaussian_data.F:331
qmmm_gaussian_data::g2_a2
real(kind=dp), parameter, public g2_a2
Definition qmmm_gaussian_data.F:31
qmmm_gaussian_data::g7_b6
real(kind=dp), parameter, public g7_b6
Definition qmmm_gaussian_data.F:65
qmmm_gaussian_data::g9_b4
real(kind=dp), parameter, public g9_b4
Definition qmmm_gaussian_data.F:82
qmmm_gaussian_data::g17_a3
real(kind=dp), parameter, public g17_a3
Definition qmmm_gaussian_data.F:197
qmmm_gaussian_data::g18_b17
real(kind=dp), parameter, public g18_b17
Definition qmmm_gaussian_data.F:230
qmmm_gaussian_data::g16_b11
real(kind=dp), parameter, public g16_b11
Definition qmmm_gaussian_data.F:187
qmmm_gaussian_data::g14_b10
real(kind=dp), parameter, public g14_b10
Definition qmmm_gaussian_data.F:153
qmmm_gaussian_data::g9_a9
real(kind=dp), parameter, public g9_a9
Definition qmmm_gaussian_data.F:87
qmmm_gaussian_data::g12_b6
real(kind=dp), parameter, public g12_b6
Definition qmmm_gaussian_data.F:120
qmmm_gaussian_data::g11_a5
real(kind=dp), parameter, public g11_a5
Definition qmmm_gaussian_data.F:106
qmmm_gaussian_data::s6_b4
real(kind=dp), parameter, public s6_b4
Definition qmmm_gaussian_data.F:261
qmmm_gaussian_data::s13_b8
real(kind=dp), parameter, public s13_b8
Definition qmmm_gaussian_data.F:342
qmmm_gaussian_data::s12_b11
real(kind=dp), parameter, public s12_b11
Definition qmmm_gaussian_data.F:331
qmmm_gaussian_data::s17_rc
real(kind=dp), parameter, public s17_rc
Definition qmmm_gaussian_data.F:400
qmmm_gaussian_data::s8_a5
real(kind=dp), parameter, public s8_a5
Definition qmmm_gaussian_data.F:279
qmmm_gaussian_data::s14_a2
real(kind=dp), parameter, public s14_a2
Definition qmmm_gaussian_data.F:351
qmmm_gaussian_data::g10_a2
real(kind=dp), parameter, public g10_a2
Definition qmmm_gaussian_data.F:91
qmmm_gaussian_data::s5_b2
real(kind=dp), parameter, public s5_b2
Definition qmmm_gaussian_data.F:252
qmmm_gaussian_data::g11_a11
real(kind=dp), parameter, public g11_a11
Definition qmmm_gaussian_data.F:112
qmmm_gaussian_data::g18_a9
real(kind=dp), parameter, public g18_a9
Definition qmmm_gaussian_data.F:222
qmmm_gaussian_data::s7_a3
real(kind=dp), parameter, public s7_a3
Definition qmmm_gaussian_data.F:268
qmmm_gaussian_data::s13_b6
real(kind=dp), parameter, public s13_b6
Definition qmmm_gaussian_data.F:340
qmmm_gaussian_data::g8_b5
real(kind=dp), parameter, public g8_b5
Definition qmmm_gaussian_data.F:73
qmmm_gaussian_data::g4_a3
real(kind=dp), parameter, public g4_a3
Definition qmmm_gaussian_data.F:41
qmmm_gaussian_data::s12_b6
real(kind=dp), parameter, public s12_b6
Definition qmmm_gaussian_data.F:326
qmmm_gaussian_data::g14_a8
real(kind=dp), parameter, public g14_a8
Definition qmmm_gaussian_data.F:151
qmmm_gaussian_data::g15_b4
real(kind=dp), parameter, public g15_b4
Definition qmmm_gaussian_data.F:163
qmmm_gaussian_data::s6_b1
real(kind=dp), parameter, public s6_b1
Definition qmmm_gaussian_data.F:258
qmmm_gaussian_data::s9_b7
real(kind=dp), parameter, public s9_b7
Definition qmmm_gaussian_data.F:291
qmmm_gaussian_data::g12_a7
real(kind=dp), parameter, public g12_a7
Definition qmmm_gaussian_data.F:121
qmmm_gaussian_data::s17_a12
real(kind=dp), parameter, public s17_a12
Definition qmmm_gaussian_data.F:412
qmmm_gaussian_data::s4_rc
real(kind=dp), parameter, public s4_rc
Definition qmmm_gaussian_data.F:244
qmmm_gaussian_data::g16_b1
real(kind=dp), parameter, public g16_b1
Definition qmmm_gaussian_data.F:177
qmmm_gaussian_data::g7_a6
real(kind=dp), parameter, public g7_a6
Definition qmmm_gaussian_data.F:65
qmmm_gaussian_data::g15_b10
real(kind=dp), parameter, public g15_b10
Definition qmmm_gaussian_data.F:169
qmmm_gaussian_data::g17_a12
real(kind=dp), parameter, public g17_a12
Definition qmmm_gaussian_data.F:206
qmmm_gaussian_data::s3_a3
real(kind=dp), parameter, public s3_a3
Definition qmmm_gaussian_data.F:242
qmmm_gaussian_data::s5_a1
real(kind=dp), parameter, public s5_a1
Definition qmmm_gaussian_data.F:251
qmmm_gaussian_data::g16_b2
real(kind=dp), parameter, public g16_b2
Definition qmmm_gaussian_data.F:178
qmmm_gaussian_data::g18_b16
real(kind=dp), parameter, public g18_b16
Definition qmmm_gaussian_data.F:229
qmmm_gaussian_data::g15_a12
real(kind=dp), parameter, public g15_a12
Definition qmmm_gaussian_data.F:171
qmmm_gaussian_data::g18_b10
real(kind=dp), parameter, public g18_b10
Definition qmmm_gaussian_data.F:223
qmmm_gaussian_data::g11_b2
real(kind=dp), parameter, public g11_b2
Definition qmmm_gaussian_data.F:103
qmmm_gaussian_data::g15_b14
real(kind=dp), parameter, public g15_b14
Definition qmmm_gaussian_data.F:173
qmmm_gaussian_data::s17_a15
real(kind=dp), parameter, public s17_a15
Definition qmmm_gaussian_data.F:415
qmmm_gaussian_data::s7_b2
real(kind=dp), parameter, public s7_b2
Definition qmmm_gaussian_data.F:267
qmmm_gaussian_data::g7_b5
real(kind=dp), parameter, public g7_b5
Definition qmmm_gaussian_data.F:64
qmmm_gaussian_data::g10_b7
real(kind=dp), parameter, public g10_b7
Definition qmmm_gaussian_data.F:96
qmmm_gaussian_data::s16_a6
real(kind=dp), parameter, public s16_a6
Definition qmmm_gaussian_data.F:388
qmmm_gaussian_data::g2_b2
real(kind=dp), parameter, public g2_b2
Definition qmmm_gaussian_data.F:31
qmmm_gaussian_data::g14_b11
real(kind=dp), parameter, public g14_b11
Definition qmmm_gaussian_data.F:154
qmmm_gaussian_data::s9_a5
real(kind=dp), parameter, public s9_a5
Definition qmmm_gaussian_data.F:289
qmmm_gaussian_data::s18_a8
real(kind=dp), parameter, public s18_a8
Definition qmmm_gaussian_data.F:427
qmmm_gaussian_data::s16_b15
real(kind=dp), parameter, public s16_b15
Definition qmmm_gaussian_data.F:397
qmmm_gaussian_data::s9_b9
real(kind=dp), parameter, public s9_b9
Definition qmmm_gaussian_data.F:293
qmmm_gaussian_data::g14_a13
real(kind=dp), parameter, public g14_a13
Definition qmmm_gaussian_data.F:156
qmmm_gaussian_data::g11_b5
real(kind=dp), parameter, public g11_b5
Definition qmmm_gaussian_data.F:106
qmmm_gaussian_data::s11_b4
real(kind=dp), parameter, public s11_b4
Definition qmmm_gaussian_data.F:311
qmmm_gaussian_data::s16_a11
real(kind=dp), parameter, public s16_a11
Definition qmmm_gaussian_data.F:393
qmmm_gaussian_data::s16_b8
real(kind=dp), parameter, public s16_b8
Definition qmmm_gaussian_data.F:390
qmmm_gaussian_data::g15_b5
real(kind=dp), parameter, public g15_b5
Definition qmmm_gaussian_data.F:164
qmmm_gaussian_data::g14_b3
real(kind=dp), parameter, public g14_b3
Definition qmmm_gaussian_data.F:146
qmmm_gaussian_data::s10_b1
real(kind=dp), parameter, public s10_b1
Definition qmmm_gaussian_data.F:296
qmmm_gaussian_data::s15_b1
real(kind=dp), parameter, public s15_b1
Definition qmmm_gaussian_data.F:366
qmmm_gaussian_data::s14_a3
real(kind=dp), parameter, public s14_a3
Definition qmmm_gaussian_data.F:352
qmmm_gaussian_data::g8_b7
real(kind=dp), parameter, public g8_b7
Definition qmmm_gaussian_data.F:75
qmmm_gaussian_data::s17_b16
real(kind=dp), parameter, public s17_b16
Definition qmmm_gaussian_data.F:416
qmmm_gaussian_data::g18_b2
real(kind=dp), parameter, public g18_b2
Definition qmmm_gaussian_data.F:215
qmmm_gaussian_data::g18_b6
real(kind=dp), parameter, public g18_b6
Definition qmmm_gaussian_data.F:219
qmmm_gaussian_data::g18_a17
real(kind=dp), parameter, public g18_a17
Definition qmmm_gaussian_data.F:230
qmmm_gaussian_data::g7_b1
real(kind=dp), parameter, public g7_b1
Definition qmmm_gaussian_data.F:60
qmmm_gaussian_data::s8_a7
real(kind=dp), parameter, public s8_a7
Definition qmmm_gaussian_data.F:281
qmmm_gaussian_data::g5_b2
real(kind=dp), parameter, public g5_b2
Definition qmmm_gaussian_data.F:46
qmmm_gaussian_data::g13_b2
real(kind=dp), parameter, public g13_b2
Definition qmmm_gaussian_data.F:130
qmmm_gaussian_data::s12_b9
real(kind=dp), parameter, public s12_b9
Definition qmmm_gaussian_data.F:329
qmmm_gaussian_data::g15_b13
real(kind=dp), parameter, public g15_b13
Definition qmmm_gaussian_data.F:172
qmmm_gaussian_data::g13_b5
real(kind=dp), parameter, public g13_b5
Definition qmmm_gaussian_data.F:133
qmmm_gaussian_data::g15_a14
real(kind=dp), parameter, public g15_a14
Definition qmmm_gaussian_data.F:173
qmmm_gaussian_data::s17_b8
real(kind=dp), parameter, public s17_b8
Definition qmmm_gaussian_data.F:408
qmmm_gaussian_data::g12_rc
real(kind=dp), parameter, public g12_rc
Definition qmmm_gaussian_data.F:114
qmmm_gaussian_data::s8_b6
real(kind=dp), parameter, public s8_b6
Definition qmmm_gaussian_data.F:280
qmmm_gaussian_data::s9_a7
real(kind=dp), parameter, public s9_a7
Definition qmmm_gaussian_data.F:291
qmmm_gaussian_data::g15_b6
real(kind=dp), parameter, public g15_b6
Definition qmmm_gaussian_data.F:165
qmmm_gaussian_data::s15_b2
real(kind=dp), parameter, public s15_b2
Definition qmmm_gaussian_data.F:367
qmmm_gaussian_data::s9_a4
real(kind=dp), parameter, public s9_a4
Definition qmmm_gaussian_data.F:288
qmmm_gaussian_data::s10_rc
real(kind=dp), parameter, public s10_rc
Definition qmmm_gaussian_data.F:295
qmmm_gaussian_data::s11_b11
real(kind=dp), parameter, public s11_b11
Definition qmmm_gaussian_data.F:318
qmmm_gaussian_data::g17_b8
real(kind=dp), parameter, public g17_b8
Definition qmmm_gaussian_data.F:202
qmmm_gaussian_data::g17_b10
real(kind=dp), parameter, public g17_b10
Definition qmmm_gaussian_data.F:204
qmmm_gaussian_data::s15_b11
real(kind=dp), parameter, public s15_b11
Definition qmmm_gaussian_data.F:376
qmmm_gaussian_data::g8_b1
real(kind=dp), parameter, public g8_b1
Definition qmmm_gaussian_data.F:69
qmmm_gaussian_data::s18_a12
real(kind=dp), parameter, public s18_a12
Definition qmmm_gaussian_data.F:431
qmmm_gaussian_data::g14_b4
real(kind=dp), parameter, public g14_b4
Definition qmmm_gaussian_data.F:147
qmmm_gaussian_data::s11_a4
real(kind=dp), parameter, public s11_a4
Definition qmmm_gaussian_data.F:311
qmmm_gaussian_data::g14_b5
real(kind=dp), parameter, public g14_b5
Definition qmmm_gaussian_data.F:148
qmmm_gaussian_data::g3_a3
real(kind=dp), parameter, public g3_a3
Definition qmmm_gaussian_data.F:36
qmmm_gaussian_data::g3_a1
real(kind=dp), parameter, public g3_a1
Definition qmmm_gaussian_data.F:34
qmmm_gaussian_data::g2_a1
real(kind=dp), parameter, public g2_a1
Definition qmmm_gaussian_data.F:30
qmmm_gaussian_data::g3_b1
real(kind=dp), parameter, public g3_b1
Definition qmmm_gaussian_data.F:34
qmmm_gaussian_data::s10_a3
real(kind=dp), parameter, public s10_a3
Definition qmmm_gaussian_data.F:298
qmmm_gaussian_data::g16_a8
real(kind=dp), parameter, public g16_a8
Definition qmmm_gaussian_data.F:184
qmmm_gaussian_data::g7_a4
real(kind=dp), parameter, public g7_a4
Definition qmmm_gaussian_data.F:63
qmmm_gaussian_data::g8_a6
real(kind=dp), parameter, public g8_a6
Definition qmmm_gaussian_data.F:74
qmmm_gaussian_data::s18_b4
real(kind=dp), parameter, public s18_b4
Definition qmmm_gaussian_data.F:423
qmmm_gaussian_data::s17_b4
real(kind=dp), parameter, public s17_b4
Definition qmmm_gaussian_data.F:404
qmmm_gaussian_data::s18_b17
real(kind=dp), parameter, public s18_b17
Definition qmmm_gaussian_data.F:436
qmmm_gaussian_data::s5_b4
real(kind=dp), parameter, public s5_b4
Definition qmmm_gaussian_data.F:254
qmmm_gaussian_data::s4_b1
real(kind=dp), parameter, public s4_b1
Definition qmmm_gaussian_data.F:245
qmmm_gaussian_data::g12_a11
real(kind=dp), parameter, public g12_a11
Definition qmmm_gaussian_data.F:125
qmmm_gaussian_data::g15_a5
real(kind=dp), parameter, public g15_a5
Definition qmmm_gaussian_data.F:164
qmmm_gaussian_data::g14_a2
real(kind=dp), parameter, public g14_a2
Definition qmmm_gaussian_data.F:145
qmmm_gaussian_data::s12_a4
real(kind=dp), parameter, public s12_a4
Definition qmmm_gaussian_data.F:324
qmmm_gaussian_data::g10_a7
real(kind=dp), parameter, public g10_a7
Definition qmmm_gaussian_data.F:96
qmmm_gaussian_data::s7_b7
real(kind=dp), parameter, public s7_b7
Definition qmmm_gaussian_data.F:272
qmmm_gaussian_data::s13_a2
real(kind=dp), parameter, public s13_a2
Definition qmmm_gaussian_data.F:336
qmmm_gaussian_data::s17_a4
real(kind=dp), parameter, public s17_a4
Definition qmmm_gaussian_data.F:404
qmmm_gaussian_data::g6_rc
real(kind=dp), parameter, public g6_rc
Definition qmmm_gaussian_data.F:51
qmmm_gaussian_data::s6_b2
real(kind=dp), parameter, public s6_b2
Definition qmmm_gaussian_data.F:259
qmmm_gaussian_data::g9_b7
real(kind=dp), parameter, public g9_b7
Definition qmmm_gaussian_data.F:85
qmmm_gaussian_data::s15_b4
real(kind=dp), parameter, public s15_b4
Definition qmmm_gaussian_data.F:369
qmmm_gaussian_data::g12_a6
real(kind=dp), parameter, public g12_a6
Definition qmmm_gaussian_data.F:120
qmmm_gaussian_data::s8_b2
real(kind=dp), parameter, public s8_b2
Definition qmmm_gaussian_data.F:276
qmmm_gaussian_data::s14_a13
real(kind=dp), parameter, public s14_a13
Definition qmmm_gaussian_data.F:362
qmmm_gaussian_data::g13_a5
real(kind=dp), parameter, public g13_a5
Definition qmmm_gaussian_data.F:133
qmmm_gaussian_data::g8_b4
real(kind=dp), parameter, public g8_b4
Definition qmmm_gaussian_data.F:72
qmmm_gaussian_data::s16_b3
real(kind=dp), parameter, public s16_b3
Definition qmmm_gaussian_data.F:385
qmmm_gaussian_data::s18_a17
real(kind=dp), parameter, public s18_a17
Definition qmmm_gaussian_data.F:436
qmmm_gaussian_data::s14_b3
real(kind=dp), parameter, public s14_b3
Definition qmmm_gaussian_data.F:352
qmmm_gaussian_data::g13_a12
real(kind=dp), parameter, public g13_a12
Definition qmmm_gaussian_data.F:140
qmmm_gaussian_data::g13_a11
real(kind=dp), parameter, public g13_a11
Definition qmmm_gaussian_data.F:139
qmmm_gaussian_data::g18_b1
real(kind=dp), parameter, public g18_b1
Definition qmmm_gaussian_data.F:214
qmmm_gaussian_data::g16_a1
real(kind=dp), parameter, public g16_a1
Definition qmmm_gaussian_data.F:177
qmmm_gaussian_data::s16_b12
real(kind=dp), parameter, public s16_b12
Definition qmmm_gaussian_data.F:394
qmmm_gaussian_data::g14_a10
real(kind=dp), parameter, public g14_a10
Definition qmmm_gaussian_data.F:153
qmmm_gaussian_data::g7_a1
real(kind=dp), parameter, public g7_a1
Definition qmmm_gaussian_data.F:60
qmmm_gaussian_data::g12_a5
real(kind=dp), parameter, public g12_a5
Definition qmmm_gaussian_data.F:119
qmmm_gaussian_data::g8_b8
real(kind=dp), parameter, public g8_b8
Definition qmmm_gaussian_data.F:76
qmmm_gaussian_data::g4_a2
real(kind=dp), parameter, public g4_a2
Definition qmmm_gaussian_data.F:40
qmmm_gaussian_data::g17_a2
real(kind=dp), parameter, public g17_a2
Definition qmmm_gaussian_data.F:196
qmmm_gaussian_data::g17_b2
real(kind=dp), parameter, public g17_b2
Definition qmmm_gaussian_data.F:196
qmmm_gaussian_data::g17_b16
real(kind=dp), parameter, public g17_b16
Definition qmmm_gaussian_data.F:210
qmmm_gaussian_data::g16_b12
real(kind=dp), parameter, public g16_b12
Definition qmmm_gaussian_data.F:188
qmmm_gaussian_data::s9_a9
real(kind=dp), parameter, public s9_a9
Definition qmmm_gaussian_data.F:293
qmmm_gaussian_data::s17_a11
real(kind=dp), parameter, public s17_a11
Definition qmmm_gaussian_data.F:411
qmmm_gaussian_data::g16_a9
real(kind=dp), parameter, public g16_a9
Definition qmmm_gaussian_data.F:185
qmmm_gaussian_data::s17_a10
real(kind=dp), parameter, public s17_a10
Definition qmmm_gaussian_data.F:410
qmmm_gaussian_data::g16_b4
real(kind=dp), parameter, public g16_b4
Definition qmmm_gaussian_data.F:180
qmmm_gaussian_data::g4_rc
real(kind=dp), parameter, public g4_rc
Definition qmmm_gaussian_data.F:38
qmmm_gaussian_data::s11_b1
real(kind=dp), parameter, public s11_b1
Definition qmmm_gaussian_data.F:308
qmmm_gaussian_data::g17_b6
real(kind=dp), parameter, public g17_b6
Definition qmmm_gaussian_data.F:200
qmmm_gaussian_data::g17_b11
real(kind=dp), parameter, public g17_b11
Definition qmmm_gaussian_data.F:205
qmmm_gaussian_data::g10_a9
real(kind=dp), parameter, public g10_a9
Definition qmmm_gaussian_data.F:98
qmmm_gaussian_data::g8_b3
real(kind=dp), parameter, public g8_b3
Definition qmmm_gaussian_data.F:71
qmmm_gaussian_data::s14_a10
real(kind=dp), parameter, public s14_a10
Definition qmmm_gaussian_data.F:359
qmmm_gaussian_data::s17_a13
real(kind=dp), parameter, public s17_a13
Definition qmmm_gaussian_data.F:413
qmmm_gaussian_data::s7_a4
real(kind=dp), parameter, public s7_a4
Definition qmmm_gaussian_data.F:269
qmmm_gaussian_data::g16_b15
real(kind=dp), parameter, public g16_b15
Definition qmmm_gaussian_data.F:191
qmmm_gaussian_data::s16_b7
real(kind=dp), parameter, public s16_b7
Definition qmmm_gaussian_data.F:389
qmmm_gaussian_data::s9_a8
real(kind=dp), parameter, public s9_a8
Definition qmmm_gaussian_data.F:292
qmmm_gaussian_data::s17_a5
real(kind=dp), parameter, public s17_a5
Definition qmmm_gaussian_data.F:405
qmmm_gaussian_data::g9_b2
real(kind=dp), parameter, public g9_b2
Definition qmmm_gaussian_data.F:80
qmmm_gaussian_data::s17_b10
real(kind=dp), parameter, public s17_b10
Definition qmmm_gaussian_data.F:410
qmmm_gaussian_data::s16_a2
real(kind=dp), parameter, public s16_a2
Definition qmmm_gaussian_data.F:384
qmmm_gaussian_data::g5_a3
real(kind=dp), parameter, public g5_a3
Definition qmmm_gaussian_data.F:47
qmmm_gaussian_data::s14_b8
real(kind=dp), parameter, public s14_b8
Definition qmmm_gaussian_data.F:357
qmmm_gaussian_data::s8_b7
real(kind=dp), parameter, public s8_b7
Definition qmmm_gaussian_data.F:281
qmmm_gaussian_data::s13_a1
real(kind=dp), parameter, public s13_a1
Definition qmmm_gaussian_data.F:335
qmmm_gaussian_data::g13_a2
real(kind=dp), parameter, public g13_a2
Definition qmmm_gaussian_data.F:130
qmmm_gaussian_data::s15_a7
real(kind=dp), parameter, public s15_a7
Definition qmmm_gaussian_data.F:372
qmmm_gaussian_data::g8_a4
real(kind=dp), parameter, public g8_a4
Definition qmmm_gaussian_data.F:72
qmmm_gaussian_data::g14_b12
real(kind=dp), parameter, public g14_b12
Definition qmmm_gaussian_data.F:155
qmmm_gaussian_data::s18_b8
real(kind=dp), parameter, public s18_b8
Definition qmmm_gaussian_data.F:427
qmmm_gaussian_data::g17_a16
real(kind=dp), parameter, public g17_a16
Definition qmmm_gaussian_data.F:210
qmmm_gaussian_data::g9_b1
real(kind=dp), parameter, public g9_b1
Definition qmmm_gaussian_data.F:79
qmmm_gaussian_data::s14_b5
real(kind=dp), parameter, public s14_b5
Definition qmmm_gaussian_data.F:354
qmmm_gaussian_data::g18_a5
real(kind=dp), parameter, public g18_a5
Definition qmmm_gaussian_data.F:218
qmmm_gaussian_data::s15_b9
real(kind=dp), parameter, public s15_b9
Definition qmmm_gaussian_data.F:374
qmmm_gaussian_data::s10_b2
real(kind=dp), parameter, public s10_b2
Definition qmmm_gaussian_data.F:297
qmmm_gaussian_data::g16_a16
real(kind=dp), parameter, public g16_a16
Definition qmmm_gaussian_data.F:192
qmmm_gaussian_data::s7_a2
real(kind=dp), parameter, public s7_a2
Definition qmmm_gaussian_data.F:267
qmmm_gaussian_data::s14_a6
real(kind=dp), parameter, public s14_a6
Definition qmmm_gaussian_data.F:355
qmmm_gaussian_data::s18_b15
real(kind=dp), parameter, public s18_b15
Definition qmmm_gaussian_data.F:434
qmmm_gaussian_data::s9_a3
real(kind=dp), parameter, public s9_a3
Definition qmmm_gaussian_data.F:287
qmmm_gaussian_data::g17_b14
real(kind=dp), parameter, public g17_b14
Definition qmmm_gaussian_data.F:208
qmmm_gaussian_data::s12_a6
real(kind=dp), parameter, public s12_a6
Definition qmmm_gaussian_data.F:326
qmmm_gaussian_data::g18_b13
real(kind=dp), parameter, public g18_b13
Definition qmmm_gaussian_data.F:226
qmmm_gaussian_data::s11_a5
real(kind=dp), parameter, public s11_a5
Definition qmmm_gaussian_data.F:312
qmmm_gaussian_data::g13_a10
real(kind=dp), parameter, public g13_a10
Definition qmmm_gaussian_data.F:138
qmmm_gaussian_data::s2_b2
real(kind=dp), parameter, public s2_b2
Definition qmmm_gaussian_data.F:237
qmmm_gaussian_data::s8_a8
real(kind=dp), parameter, public s8_a8
Definition qmmm_gaussian_data.F:282
qmmm_gaussian_data::s17_b6
real(kind=dp), parameter, public s17_b6
Definition qmmm_gaussian_data.F:406
qmmm_gaussian_data::s9_b8
real(kind=dp), parameter, public s9_b8
Definition qmmm_gaussian_data.F:292
qmmm_gaussian_data::s17_a16
real(kind=dp), parameter, public s17_a16
Definition qmmm_gaussian_data.F:416
qmmm_gaussian_data::g12_b11
real(kind=dp), parameter, public g12_b11
Definition qmmm_gaussian_data.F:125
qmmm_gaussian_data::s12_a2
real(kind=dp), parameter, public s12_a2
Definition qmmm_gaussian_data.F:322
qmmm_gaussian_data::g17_b17
real(kind=dp), parameter, public g17_b17
Definition qmmm_gaussian_data.F:211
qmmm_gaussian_data::s15_b14
real(kind=dp), parameter, public s15_b14
Definition qmmm_gaussian_data.F:379
qmmm_gaussian_data::g9_b3
real(kind=dp), parameter, public g9_b3
Definition qmmm_gaussian_data.F:81
qmmm_gaussian_data::s12_b5
real(kind=dp), parameter, public s12_b5
Definition qmmm_gaussian_data.F:325
qmmm_gaussian_data::g15_a9
real(kind=dp), parameter, public g15_a9
Definition qmmm_gaussian_data.F:168
qmmm_gaussian_data::g15_rc
real(kind=dp), parameter, public g15_rc
Definition qmmm_gaussian_data.F:159
qmmm_gaussian_data::g9_a3
real(kind=dp), parameter, public g9_a3
Definition qmmm_gaussian_data.F:81
qmmm_gaussian_data::g11_a4
real(kind=dp), parameter, public g11_a4
Definition qmmm_gaussian_data.F:105
qmmm_gaussian_data::g5_rc
real(kind=dp), parameter, public g5_rc
Definition qmmm_gaussian_data.F:44
qmmm_gaussian_data::g7_a2
real(kind=dp), parameter, public g7_a2
Definition qmmm_gaussian_data.F:61
qmmm_gaussian_data::s13_a3
real(kind=dp), parameter, public s13_a3
Definition qmmm_gaussian_data.F:337
qmmm_gaussian_data::s14_a1
real(kind=dp), parameter, public s14_a1
Definition qmmm_gaussian_data.F:350
qmmm_gaussian_data::s14_a7
real(kind=dp), parameter, public s14_a7
Definition qmmm_gaussian_data.F:356
qmmm_gaussian_data::s18_a7
real(kind=dp), parameter, public s18_a7
Definition qmmm_gaussian_data.F:426
qmmm_gaussian_data::g13_rc
real(kind=dp), parameter, public g13_rc
Definition qmmm_gaussian_data.F:128
qmmm_gaussian_data::g14_b2
real(kind=dp), parameter, public g14_b2
Definition qmmm_gaussian_data.F:145
qmmm_gaussian_data::s7_b6
real(kind=dp), parameter, public s7_b6
Definition qmmm_gaussian_data.F:271
qmmm_gaussian_data::g16_b14
real(kind=dp), parameter, public g16_b14
Definition qmmm_gaussian_data.F:190
qmmm_gaussian_data::s10_b5
real(kind=dp), parameter, public s10_b5
Definition qmmm_gaussian_data.F:300
qmmm_gaussian_data::s18_b11
real(kind=dp), parameter, public s18_b11
Definition qmmm_gaussian_data.F:430
qmmm_gaussian_data::s4_a4
real(kind=dp), parameter, public s4_a4
Definition qmmm_gaussian_data.F:248
qmmm_gaussian_data::g10_a5
real(kind=dp), parameter, public g10_a5
Definition qmmm_gaussian_data.F:94
qmmm_gaussian_data::s6_a5
real(kind=dp), parameter, public s6_a5
Definition qmmm_gaussian_data.F:262
qmmm_gaussian_data::s7_b3
real(kind=dp), parameter, public s7_b3
Definition qmmm_gaussian_data.F:268
qmmm_gaussian_data::s12_a5
real(kind=dp), parameter, public s12_a5
Definition qmmm_gaussian_data.F:325
qmmm_gaussian_data::g4_b2
real(kind=dp), parameter, public g4_b2
Definition qmmm_gaussian_data.F:40
qmmm_gaussian_data::s11_a6
real(kind=dp), parameter, public s11_a6
Definition qmmm_gaussian_data.F:313
qmmm_gaussian_data::g6_a3
real(kind=dp), parameter, public g6_a3
Definition qmmm_gaussian_data.F:54
qmmm_gaussian_data::g13_b1
real(kind=dp), parameter, public g13_b1
Definition qmmm_gaussian_data.F:129
qmmm_gaussian_data::g11_a3
real(kind=dp), parameter, public g11_a3
Definition qmmm_gaussian_data.F:104
qmmm_gaussian_data::s12_a10
real(kind=dp), parameter, public s12_a10
Definition qmmm_gaussian_data.F:330
qmmm_gaussian_data::g15_b3
real(kind=dp), parameter, public g15_b3
Definition qmmm_gaussian_data.F:162
qmmm_gaussian_input
Set the QMMM Gaussian Input Environment.
Definition qmmm_gaussian_input.F:14
qmmm_gaussian_input::read_mm_potential
subroutine, public read_mm_potential(para_env, qmmm_gaussian_fns, compatibility, qmmm_section)
read MM_POTENTIAL file
Definition qmmm_gaussian_input.F:122
qmmm_gaussian_input::set_mm_potential_erf
subroutine, public set_mm_potential_erf(qmmm_gaussian_fns, compatibility, num_geep_gauss)
set the GEEP information for Erf(r/rc)/r
Definition qmmm_gaussian_input.F:232
qmmm_gaussian_input::set_mm_potential_swave
subroutine, public set_mm_potential_swave(qmmm_gaussian_fns, num_geep_gauss)
set the GEEP information for the S-WAVE expansion
Definition qmmm_gaussian_input.F:667
qmmm_gaussian_types
Sets the typo for the gaussian treatment of the qm/mm interaction.
Definition qmmm_gaussian_types.F:14
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition string_utilities.F:29
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3361
cp_parser_types::cp_parser_type
represent a parser
Definition cp_parser_types.F:77
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
qmmm_gaussian_types::qmmm_gaussian_p_type
represent a pointer to a qmmm_gaussian_type, to be able to create arrays of pointers
Definition qmmm_gaussian_types.F:42