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qmmm_gaussian_input.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief Set the QMMM Gaussian Input Environment
10 !> \par History
11 !> 6.2004 created [tlaino]
12 !> \author Teodoro Laino
13 ! **************************************************************************************************
14 MODULE 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 !***
108 CONTAINS
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 
1082 END MODULE qmmm_gaussian_input
1083 
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::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition: string_utilities.F:3361