(git:34ef472)
sto_ng.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 !> \par History
10 !> 06.2004 created
11 !> \author jgh
12 ! **************************************************************************************************
13 MODULE sto_ng
14 
15  USE kinds, ONLY: dp
16 #include "../base/base_uses.f90"
17 
18  IMPLICIT NONE
19  PRIVATE
20 
21  LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
22  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'sto_ng'
23 
24  PUBLIC :: get_sto_ng
25 
26 ! **************************************************************************************************
27 !> \brief return STO-NG parameters;
28 !> INPUT: zeta (Slater exponent)
29 !> n (Expansion length)
30 !> nq (principle quantum number)
31 !> lq (angular quantum number)
32 !> OUTPUT: alpha (n Gaussian exponents)
33 !> coef (n corresponding expansion coefficients)
34 !>
35 !> Error of expansion: Int ( |Phi - Chi|^2 )
36 !>
37 !> \par History
38 !> 06.2004 created using parameters from : RF Stewart JCP 52 p431 1970
39 !> 01.2008 added newly generated parameters for 6s - 7i
40 !> 08.2018 added newly generated parameters for 8s - 9l
41 !> \author jgh
42 CONTAINS
43 
44 ! **************************************************************************************************
45 !> \brief ...
46 !> \param zeta ...
47 !> \param n ...
48 !> \param nq ...
49 !> \param lq ...
50 !> \param alpha ...
51 !> \param coef ...
52 ! **************************************************************************************************
53  SUBROUTINE get_sto_ng(zeta, n, nq, lq, alpha, coef)
54 
55  REAL(kind=dp), INTENT(IN) :: zeta
56  INTEGER, INTENT(IN) :: n, nq, lq
57  REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: alpha, coef
58 
59  INTEGER :: m, na, nc
60 
61  na = SIZE(alpha)
62  nc = SIZE(coef)
63 
64  cpassert(n >= 1 .AND. n <= 6)
65  cpassert(na >= n)
66  cpassert(nc >= n)
67  cpassert(zeta > 0.0_dp)
68  cpassert(nq >= 1)
69  cpassert(lq >= 0)
70 
71  m = (nq*(nq - 1))/2 + lq + 1
72  SELECT CASE (m)
73  CASE (1) ! 1s
74  SELECT CASE (n)
75  CASE (1) ! 4.3191E-2
76  alpha(1) = 2.709496091e-1_dp; coef(1) = 1.000000000e+0_dp
77  CASE (2) ! 3.1603E-3
78  alpha(1) = 8.518186635e-1_dp; coef(1) = 4.301284983e-1_dp
79  alpha(2) = 1.516232927e-1_dp; coef(2) = 6.789135305e-1_dp
80  CASE (3) ! 3.3053E-4
81  alpha(1) = 2.227660584e+0_dp; coef(1) = 1.543289673e-1_dp
82  alpha(2) = 4.057711562e-1_dp; coef(2) = 5.353281423e-1_dp
83  alpha(3) = 1.098175104e-1_dp; coef(3) = 4.446345422e-1_dp
84  CASE (4) ! 4.3763E-5
85  alpha(1) = 5.216844534e+0_dp; coef(1) = 5.675242080e-2_dp
86  alpha(2) = 9.546182760e-1_dp; coef(2) = 2.601413550e-1_dp
87  alpha(3) = 2.652034102e-1_dp; coef(3) = 5.328461143e-1_dp
88  alpha(4) = 8.801862774e-2_dp; coef(4) = 2.916254405e-1_dp
89  CASE (5) ! 6.8840E-6
90  alpha(1) = 1.130563696e+1_dp; coef(1) = 2.214055312e-2_dp
91  alpha(2) = 2.071728178e+0_dp; coef(2) = 1.135411520e-1_dp
92  alpha(3) = 5.786484833e-1_dp; coef(3) = 3.318161484e-1_dp
93  alpha(4) = 1.975724573e-1_dp; coef(4) = 4.825700713e-1_dp
94  alpha(5) = 7.445271746e-2_dp; coef(5) = 1.935721966e-1_dp
95  CASE (6) ! 1.2372E-6
96  alpha(1) = 2.310303149e+1_dp; coef(1) = 9.163596280e-3_dp
97  alpha(2) = 4.235915534e+0_dp; coef(2) = 4.936149294e-2_dp
98  alpha(3) = 1.185056519e+0_dp; coef(3) = 1.685383049e-1_dp
99  alpha(4) = 4.070988982e-1_dp; coef(4) = 3.705627997e-1_dp
100  alpha(5) = 1.580884151e-1_dp; coef(5) = 4.164915298e-1_dp
101  alpha(6) = 6.510953954e-2_dp; coef(6) = 1.303340841e-1_dp
102  CASE DEFAULT
103  cpabort("Illegal expansion")
104  END SELECT
105  CASE (2) ! 2s
106  SELECT CASE (n)
107  CASE (1) ! 6.2923E-3
108  alpha(1) = 1.012151084e-1_dp; coef(1) = 1.000000000e+0_dp
109  CASE (2) ! 2.6728E-3
110  alpha(1) = 1.292278611e-1_dp; coef(1) = 7.470867124e-1_dp
111  alpha(2) = 4.908584205e-2_dp; coef(2) = 2.855980556e-1_dp
112  CASE (3) ! 6.8661E-5
113  alpha(1) = 2.581578398e+0_dp; coef(1) = -5.994474934e-2_dp
114  alpha(2) = 1.567622104e-1_dp; coef(2) = 5.960385398e-1_dp
115  alpha(3) = 6.018332272e-2_dp; coef(3) = 4.581786291e-1_dp
116  CASE (4) ! 2.6974E-5
117  alpha(1) = 1.161525551e+1_dp; coef(1) = -1.198411747e-2_dp
118  alpha(2) = 2.000243111e+0_dp; coef(2) = -5.472052539e-2_dp
119  alpha(3) = 1.607280687e-1_dp; coef(3) = 5.805587176e-1_dp
120  alpha(4) = 6.125744532e-2_dp; coef(4) = 4.770079976e-1_dp
121  CASE (5) ! 2.7009E-6
122  alpha(1) = 8.984956862e+0_dp; coef(1) = -1.596349096e-2_dp
123  alpha(2) = 1.673710636e+0_dp; coef(2) = -5.685884883e-2_dp
124  alpha(3) = 1.944726668e-1_dp; coef(3) = 3.698265599e-1_dp
125  alpha(4) = 8.806345634e-2_dp; coef(4) = 5.480512593e-1_dp
126  alpha(5) = 4.249068522e-2_dp; coef(5) = 1.472634893e-1_dp
127  CASE (6) ! 3.2726E-7
128  alpha(1) = 2.768496241e+1_dp; coef(1) = -4.151277819e-3_dp
129  alpha(2) = 5.077140627e+0_dp; coef(2) = -2.067024148e-2_dp
130  alpha(3) = 1.426786050e+0_dp; coef(3) = -5.150303337e-2_dp
131  alpha(4) = 2.040335729e-1_dp; coef(4) = 3.346271174e-1_dp
132  alpha(5) = 9.260298399e-2_dp; coef(5) = 5.621061301e-1_dp
133  alpha(6) = 4.416183978e-2_dp; coef(6) = 1.712994697e-1_dp
134  CASE DEFAULT
135  cpabort("Illegal expansion")
136  END SELECT
137  CASE (3) ! 2p
138  SELECT CASE (n)
139  CASE (1) ! 4.8232E-2
140  alpha(1) = 1.759666885e-1_dp; coef(1) = 1.000000000e+0_dp
141  CASE (2) ! 3.0947E-3
142  alpha(1) = 4.323908358e-1_dp; coef(1) = 4.522627513e-1_dp
143  alpha(2) = 1.069439065e-1_dp; coef(2) = 6.713122642e-1_dp
144  CASE (3) ! 2.6858E-4
145  alpha(1) = 9.192379002e-1_dp; coef(1) = 1.623948553e-1_dp
146  alpha(2) = 2.359194503e-1_dp; coef(2) = 5.661708862e-1_dp
147  alpha(3) = 8.009805746e-2_dp; coef(3) = 4.223071752e-1_dp
148  CASE (4) ! 2.9037E-5
149  alpha(1) = 1.798260992e+0_dp; coef(1) = 5.713170255e-2_dp
150  alpha(2) = 4.662622228e-1_dp; coef(2) = 2.857455515e-1_dp
151  alpha(3) = 1.643718620e-1_dp; coef(3) = 5.517873105e-1_dp
152  alpha(4) = 6.543927065e-2_dp; coef(4) = 2.632314924e-1_dp
153  CASE (5) ! 3.7171E-6
154  alpha(1) = 3.320386533e+0_dp; coef(1) = 2.079051117e-2_dp
155  alpha(2) = 8.643257633e-1_dp; coef(2) = 1.235472099e-1_dp
156  alpha(3) = 3.079819284e-1_dp; coef(3) = 3.667738886e-1_dp
157  alpha(4) = 1.273309895e-1_dp; coef(4) = 4.834930290e-1_dp
158  alpha(5) = 5.606243164e-2_dp; coef(5) = 1.653444074e-1_dp
159  CASE (6) ! 5.4444E-7
160  alpha(1) = 5.868285913e+0_dp; coef(1) = 7.924233646e-3_dp
161  alpha(2) = 1.530329631e+0_dp; coef(2) = 5.144104825e-2_dp
162  alpha(3) = 5.475665231e-1_dp; coef(3) = 1.898400060e-1_dp
163  alpha(4) = 2.288932733e-1_dp; coef(4) = 4.049863191e-1_dp
164  alpha(5) = 1.046655969e-1_dp; coef(5) = 4.012362861e-1_dp
165  alpha(6) = 4.948220127e-2_dp; coef(6) = 1.051855189e-1_dp
166  CASE DEFAULT
167  cpabort("Illegal expansion")
168  END SELECT
169  CASE (4) ! 3s
170  SELECT CASE (n)
171  CASE (1) ! 1.6764E-2
172  alpha(1) = 5.296881757e-2_dp; coef(1) = 1.000000000e+0_dp
173  CASE (2) ! 7.6424E-4
174  alpha(1) = 6.694095822e-1_dp; coef(1) = -1.529645716e-1_dp
175  alpha(2) = 5.837135094e-2_dp; coef(2) = 1.051370110e+0_dp
176  CASE (3) ! 8.0718E-5
177  alpha(1) = 5.641487709e-1_dp; coef(1) = -1.782577972e-1_dp
178  alpha(2) = 6.924421391e-2_dp; coef(2) = 8.612761663e-1_dp
179  alpha(3) = 3.269529097e-2_dp; coef(3) = 2.261841969e-1_dp
180  CASE (4) ! 1.7254E-6
181  alpha(1) = 1.513265591e+0_dp; coef(1) = -3.295496352e-2_dp
182  alpha(2) = 4.262497508e-1_dp; coef(2) = -1.724516959e-1_dp
183  alpha(3) = 7.643320863e-2_dp; coef(3) = 7.518511194e-1_dp
184  alpha(4) = 3.760545063e-2_dp; coef(4) = 3.589627310e-1_dp
185  CASE (5) ! 7.9816E-7
186  alpha(1) = 4.275877914e+0_dp; coef(1) = -3.920358850e-3_dp
187  alpha(2) = 1.132409433e+0_dp; coef(2) = -4.168430506e-2_dp
188  alpha(3) = 4.016256968e-1_dp; coef(3) = -1.637440990e-1_dp
189  alpha(4) = 7.732370620e-2_dp; coef(4) = 7.419373723e-1_dp
190  alpha(5) = 3.800708627e-2_dp; coef(5) = 3.724364929e-1_dp
191  CASE (6) ! 4.0662E-8
192  alpha(1) = 3.273031938e+0_dp; coef(1) = -6.775596947e-3_dp
193  alpha(2) = 9.200611311e-1_dp; coef(2) = -5.639325779e-2_dp
194  alpha(3) = 3.593349765e-1_dp; coef(3) = -1.587856086e-1_dp
195  alpha(4) = 8.636686991e-2_dp; coef(4) = 5.534527651e-1_dp
196  alpha(5) = 4.797373812e-2_dp; coef(5) = 5.015351020e-1_dp
197  alpha(6) = 2.724741144e-2_dp; coef(6) = 7.223633674e-2_dp
198  CASE DEFAULT
199  cpabort("Illegal expansion")
200  END SELECT
201  CASE (5) ! 3p
202  SELECT CASE (n)
203  CASE (1) ! 1.2745E-2
204  alpha(1) = 9.113614253e-2_dp; coef(1) = 1.000000000e+0_dp
205  CASE (2) ! 2.3771E-4
206  alpha(1) = 1.458620964e-1_dp; coef(1) = 5.349653144e-1_dp
207  alpha(2) = 5.664210742e-2_dp; coef(2) = 5.299607212e-1_dp
208  CASE (3) ! 1.3487E-4
209  alpha(1) = 2.692880368e+0_dp; coef(1) = -1.061945788e-2_dp
210  alpha(2) = 1.489359592e-1_dp; coef(2) = 5.218564264e-1_dp
211  alpha(3) = 5.739585040e-2_dp; coef(3) = 5.450015143e-1_dp
212  CASE (4) ! 2.9785E-6
213  alpha(1) = 1.853180239e+0_dp; coef(1) = -1.434249391e-2_dp
214  alpha(2) = 1.915075719e-1_dp; coef(2) = 2.755177589e-1_dp
215  alpha(3) = 8.655487938e-2_dp; coef(3) = 5.846750879e-1_dp
216  alpha(4) = 4.184253862e-2_dp; coef(4) = 2.144986514e-1_dp
217  CASE (5) ! 1.3387E-6
218  alpha(1) = 6.466803859e+0_dp; coef(1) = -2.329023747e-3_dp
219  alpha(2) = 1.555914802e+0_dp; coef(2) = -1.357395221e-2_dp
220  alpha(3) = 1.955925255e-1_dp; coef(3) = 2.632185383e-1_dp
221  alpha(4) = 8.809647701e-2_dp; coef(4) = 5.880427024e-1_dp
222  alpha(5) = 4.234835707e-2_dp; coef(5) = 2.242794445e-1_dp
223  CASE (6) ! 7.9285E-8
224  alpha(1) = 5.077973607e+0_dp; coef(1) = -3.329929840e-3_dp
225  alpha(2) = 1.340786940e+0_dp; coef(2) = -1.419488340e-2_dp
226  alpha(3) = 2.248434849e-1_dp; coef(3) = 1.639395770e-1_dp
227  alpha(4) = 1.131741848e-1_dp; coef(4) = 4.485358256e-1_dp
228  alpha(5) = 6.076408893e-2_dp; coef(5) = 3.908813050e-1_dp
229  alpha(6) = 3.315424265e-2_dp; coef(6) = 7.411456232e-2_dp
230  CASE DEFAULT
231  cpabort("Illegal expansion")
232  END SELECT
233  CASE (6) ! 3d
234  SELECT CASE (n)
235  CASE (1) ! 5.0728E-2
236  alpha(1) = 1.302270363e-1_dp; coef(1) = 1.000000000e+0_dp
237  CASE (2) ! 2.9834E-3
238  alpha(1) = 2.777427345e-1_dp; coef(1) = 4.666137923e-1_dp
239  alpha(2) = 8.336507714e-2_dp; coef(2) = 6.644706516e-1_dp
240  CASE (3) ! 2.2687E-4
241  alpha(1) = 5.229112225e-1_dp; coef(1) = 1.696596060e-1_dp
242  alpha(2) = 1.639595876e-1_dp; coef(2) = 5.847984817e-1_dp
243  alpha(3) = 6.386630021e-2_dp; coef(3) = 4.056779523e-1_dp
244  CASE (4) ! 2.1116E-5
245  alpha(1) = 9.185846715e-1_dp; coef(1) = 5.799057705e-2_dp
246  alpha(2) = 2.920461109e-1_dp; coef(2) = 3.045581349e-1_dp
247  alpha(3) = 1.187568890e-1_dp; coef(3) = 5.601358038e-1_dp
248  alpha(4) = 5.286755896e-2_dp; coef(4) = 2.432423313e-1_dp
249  CASE (5) ! 2.3115E-6
250  alpha(1) = 1.539033958e+0_dp; coef(1) = 2.020869128e-2_dp
251  alpha(2) = 4.922090297e-1_dp; coef(2) = 1.321157923e-1_dp
252  alpha(3) = 2.029756928e-1_dp; coef(3) = 3.911240346e-1_dp
253  alpha(4) = 9.424112917e-2_dp; coef(4) = 4.779609701e-1_dp
254  alpha(5) = 4.569058269e-2_dp; coef(5) = 1.463662294e-1_dp
255  CASE (6) ! 2.8899E-7
256  alpha(1) = 2.488296923e+0_dp; coef(1) = 7.283828112e-3_dp
257  alpha(2) = 7.981487853e-1_dp; coef(2) = 5.386799363e-2_dp
258  alpha(3) = 3.311327490e-1_dp; coef(3) = 2.072139149e-1_dp
259  alpha(4) = 1.559114463e-1_dp; coef(4) = 4.266269092e-1_dp
260  alpha(5) = 7.877734732e-2_dp; coef(5) = 3.843100204e-1_dp
261  alpha(6) = 4.058484363e-2_dp; coef(6) = 8.902827546e-2_dp
262  CASE DEFAULT
263  cpabort("Illegal expansion")
264  END SELECT
265  CASE (7) ! 4s
266  SELECT CASE (n)
267  CASE (1) ! 4.1760E-2
268  alpha(1) = 3.264600274e-2_dp; coef(1) = 1.000000000e+0_dp
269  CASE (2) ! 1.7480E-4
270  alpha(1) = 2.441785453e-1_dp; coef(1) = -3.046656896e-1_dp
271  alpha(2) = 4.051097664e-2_dp; coef(2) = 1.146877294e+0_dp
272  CASE (3) ! 1.6867E-5
273  alpha(1) = 2.267938753e-1_dp; coef(1) = -3.349048323e-1_dp
274  alpha(2) = 4.448178019e-2_dp; coef(2) = 1.056744667e+0_dp
275  alpha(3) = 2.195294664e-2_dp; coef(3) = 1.256661680e-1_dp
276  CASE (4) ! 8.4105E-7
277  alpha(1) = 3.242212833e-1_dp; coef(1) = -1.120682822e-1_dp
278  alpha(2) = 1.663217177e-1_dp; coef(2) = -2.845426863e-1_dp
279  alpha(3) = 5.081097451e-2_dp; coef(3) = 8.909873788e-1_dp
280  alpha(4) = 2.829066600e-2_dp; coef(4) = 3.517811205e-1_dp
281  CASE (5) ! 6.0273E-8
282  alpha(1) = 2.980263783e+0_dp; coef(1) = 1.513948997e-3_dp
283  alpha(2) = 3.792228833e-1_dp; coef(2) = -7.316801548e-2_dp
284  alpha(3) = 1.789717224e-1_dp; coef(3) = -3.143703799e-1_dp
285  alpha(4) = 5.002110360e-2_dp; coef(4) = 9.032615169e-1_dp
286  alpha(5) = 2.789361681e-2_dp; coef(5) = 3.294210848e-1_dp
287  CASE (6) ! 5.9700E-9
288  alpha(1) = 3.232838646e+0_dp; coef(1) = 1.374817488e-3_dp
289  alpha(2) = 3.605788802e-1_dp; coef(2) = -8.666390043e-2_dp
290  alpha(3) = 1.717905487e-1_dp; coef(3) = -3.130627309e-1_dp
291  alpha(4) = 5.277666487e-2_dp; coef(4) = 7.812787397e-1_dp
292  alpha(5) = 3.163400284e-2_dp; coef(5) = 4.389247988e-1_dp
293  alpha(6) = 1.874093091e-2_dp; coef(6) = 2.487178756e-2_dp
294  CASE DEFAULT
295  cpabort("Illegal expansion")
296  END SELECT
297  CASE (8) ! 4p
298  SELECT CASE (n)
299  CASE (1) ! 3.9516E-3
300  alpha(1) = 5.578350235e-2_dp; coef(1) = 1.000000000e+0_dp
301  CASE (2) ! 2.1579E-3
302  alpha(1) = 6.190052680e-2_dp; coef(1) = 8.743116767e-1_dp
303  alpha(2) = 2.648418407e-2_dp; coef(2) = 1.513640107e-1_dp
304  CASE (3) ! 1.2621E-5
305  alpha(1) = 4.859692220e-1_dp; coef(1) = -6.147823411e-2_dp
306  alpha(2) = 7.430216918e-2_dp; coef(2) = 6.604172234e-1_dp
307  alpha(3) = 3.653340923e-2_dp; coef(3) = 3.932639495e-1_dp
308  CASE (4) ! 5.4740E-6
309  alpha(1) = 1.492607880e+0_dp; coef(1) = -6.035216774e-3_dp
310  alpha(2) = 4.327619272e-1_dp; coef(2) = -6.013310874e-2_dp
311  alpha(3) = 7.553156064e-2_dp; coef(3) = 6.451518200e-1_dp
312  alpha(4) = 3.706272183e-2_dp; coef(4) = 4.117923820e-1_dp
313  CASE (5) ! 1.3595E-7
314  alpha(1) = 1.091977298e+0_dp; coef(1) = -1.143929558e-2_dp
315  alpha(2) = 3.719985051e-1_dp; coef(2) = -6.322651538e-2_dp
316  alpha(3) = 8.590019352e-2_dp; coef(3) = 4.398907721e-1_dp
317  alpha(4) = 4.786503860e-2_dp; coef(4) = 5.245859166e-1_dp
318  alpha(5) = 2.730479990e-2_dp; coef(5) = 1.017072253e-1_dp
319  CASE (6) ! 1.3897E-8
320  alpha(1) = 2.389722618e+0_dp; coef(1) = -1.665913575e-3_dp
321  alpha(2) = 7.960947826e-1_dp; coef(2) = -1.657464971e-2_dp
322  alpha(3) = 3.415541380e-1_dp; coef(3) = -5.958513378e-2_dp
323  alpha(4) = 8.847434525e-2_dp; coef(4) = 4.053115554e-1_dp
324  alpha(5) = 4.958248334e-2_dp; coef(5) = 5.433958189e-1_dp
325  alpha(6) = 2.816929784e-2_dp; coef(6) = 1.204970491e-1_dp
326  CASE DEFAULT
327  cpabort("Illegal expansion")
328  END SELECT
329  CASE (9) ! 4d
330  SELECT CASE (n)
331  CASE (1) ! 2.0360E-2
332  alpha(1) = 7.941656339e-2_dp; coef(1) = 1.000000000e+0_dp
333  CASE (2) ! 3.7488E-4
334  alpha(1) = 1.330958892e-1_dp; coef(1) = 4.932764167e-1_dp
335  alpha(2) = 5.272119659e-2_dp; coef(2) = 5.918727866e-1_dp
336  CASE (3) ! 1.2729E-5
337  alpha(1) = 1.777717219e-1_dp; coef(1) = 2.308552718e-1_dp
338  alpha(2) = 8.040647350e-2_dp; coef(2) = 6.042409177e-1_dp
339  alpha(3) = 3.949855551e-2_dp; coef(3) = 2.595768926e-1_dp
340  CASE (4) ! 5.7655E-6
341  alpha(1) = 1.995825422e+0_dp; coef(1) = -2.816702620e-3_dp
342  alpha(2) = 1.823461280e-1_dp; coef(2) = 2.177095871e-1_dp
343  alpha(3) = 8.197240896e-2_dp; coef(3) = 6.058047348e-1_dp
344  alpha(4) = 4.000634951e-2_dp; coef(4) = 2.717811257e-1_dp
345  CASE (5) ! 1.5122E-7
346  alpha(1) = 1.522122079e+0_dp; coef(1) = -3.673711876e-3_dp
347  alpha(2) = 2.173041823e-1_dp; coef(2) = 1.167122499e-1_dp
348  alpha(3) = 1.084876577e-1_dp; coef(3) = 4.216476416e-1_dp
349  alpha(4) = 5.836797641e-2_dp; coef(4) = 4.547673415e-1_dp
350  alpha(5) = 3.206682246e-2_dp; coef(5) = 1.037803318e-1_dp
351  CASE (6) ! 8.0888E-8
352  alpha(1) = 4.634239420e+0_dp; coef(1) = -4.749842876e-4_dp
353  alpha(2) = 1.341648295e+0_dp; coef(2) = -3.566777891e-3_dp
354  alpha(3) = 2.209593028e-1_dp; coef(3) = 1.108670481e-1_dp
355  alpha(4) = 1.101467943e-1_dp; coef(4) = 4.159646930e-1_dp
356  alpha(5) = 5.904190370e-2_dp; coef(5) = 4.621672517e-1_dp
357  alpha(6) = 3.232628887e-2_dp; coef(6) = 1.081250196e-1_dp
358  CASE DEFAULT
359  cpabort("Illegal expansion")
360  END SELECT
361  CASE (10) ! 4f
362  SELECT CASE (n)
363  CASE (1) ! 5.2215E-2
364  alpha(1) = 1.033434062e-1_dp; coef(1) = 1.000000000e+0_dp
365  CASE (2) ! 2.8877E-3
366  alpha(1) = 2.006693538e-1_dp; coef(1) = 4.769346276e-1_dp
367  alpha(2) = 6.865384900e-2_dp; coef(2) = 6.587383976e-1_dp
368  CASE (3) ! 1.9904E-4
369  alpha(1) = 3.483826963e-1_dp; coef(1) = 1.737856685e-1_dp
370  alpha(2) = 1.249380537e-1_dp; coef(2) = 5.973380628e-1_dp
371  alpha(3) = 5.349995725e-2_dp; coef(3) = 3.929395614e-1_dp
372  CASE (4) ! 1.6508E-5
373  alpha(1) = 5.691670217e-1_dp; coef(1) = 5.902730589e-2_dp
374  alpha(2) = 2.074585819e-1_dp; coef(2) = 3.191828952e-1_dp
375  alpha(3) = 9.298346885e-2_dp; coef(3) = 5.639423893e-1_dp
376  alpha(4) = 4.473508853e-2_dp; coef(4) = 2.284796537e-1_dp
377  CASE (5) ! 1.5974E-6
378  alpha(1) = 8.925960415e-1_dp; coef(1) = 1.999839052e-2_dp
379  alpha(2) = 3.277589120e-1_dp; coef(2) = 1.395427440e-1_dp
380  alpha(3) = 1.492869962e-1_dp; coef(3) = 4.091508237e-1_dp
381  alpha(4) = 7.506099109e-2_dp; coef(4) = 4.708252119e-1_dp
382  alpha(5) = 3.892475795e-2_dp; coef(5) = 1.328082566e-1_dp
383  CASE (6) ! 1.7590E-7
384  alpha(1) = 1.357718039e+0_dp; coef(1) = 6.930234381e-3_dp
385  alpha(2) = 5.004907278e-1_dp; coef(2) = 5.634263745e-2_dp
386  alpha(3) = 2.296565064e-1_dp; coef(3) = 2.217065797e-1_dp
387  alpha(4) = 1.173146814e-1_dp; coef(4) = 4.411388883e-1_dp
388  alpha(5) = 6.350097171e-2_dp; coef(5) = 3.688112625e-1_dp
389  alpha(6) = 3.474556673e-2_dp; coef(6) = 7.787514504e-2_dp
390  CASE DEFAULT
391  cpabort("Illegal expansion")
392  END SELECT
393  CASE (11) ! 5s
394  SELECT CASE (n)
395  CASE (1) ! 7.1317E-2
396  alpha(1) = 2.216912938e-2_dp; coef(1) = 1.000000000e+0_dp
397  CASE (2) ! 1.4289E-4
398  alpha(1) = 1.213425654e-1_dp; coef(1) = -5.114756049e-1_dp
399  alpha(2) = 3.133152144e-2_dp; coef(2) = 1.307377277e+0_dp
400  CASE (3) ! 4.1124E-5
401  alpha(1) = 1.080198458e-1_dp; coef(1) = -6.617401158e-1_dp
402  alpha(2) = 4.408119328e-2_dp; coef(2) = 7.467595004e-1_dp
403  alpha(3) = 2.610811810e-2_dp; coef(3) = 7.146490945e-1_dp
404  CASE (4) ! 5.4159E-7
405  alpha(1) = 8.602284252e-1_dp; coef(1) = 1.103657561e-2_dp
406  alpha(2) = 1.189050200e-1_dp; coef(2) = -5.606519023e-1_dp
407  alpha(3) = 3.446076176e-2_dp; coef(3) = 1.179429987e+0_dp
408  alpha(4) = 1.974798796e-2_dp; coef(4) = 1.734974376e-1_dp
409  CASE (5) ! 7.0816E-8
410  alpha(1) = 7.403763257e-1_dp; coef(1) = 1.375523371e-2_dp
411  alpha(2) = 1.367990863e-1_dp; coef(2) = -3.097344179e-1_dp
412  alpha(3) = 9.135301779e-2_dp; coef(3) = -3.199192259e-1_dp
413  alpha(4) = 3.726907315e-2_dp; coef(4) = 1.084547038e+0_dp
414  alpha(5) = 2.241490836e-2_dp; coef(5) = 3.345288361e-1_dp
415  CASE (6) ! 7.9988E-9
416  alpha(1) = 1.410128298e+0_dp; coef(1) = 2.695439582e-3_dp
417  alpha(2) = 5.077878915e-1_dp; coef(2) = 1.850157487e-2_dp
418  alpha(3) = 1.847926858e-1_dp; coef(3) = -9.588628125e-2_dp
419  alpha(4) = 1.061070594e-1_dp; coef(4) = -5.200673560e-1_dp
420  alpha(5) = 3.669584901e-2_dp; coef(5) = 1.087619490e+0_dp
421  alpha(6) = 2.213558430e-2_dp; coef(6) = 3.103964343e-1_dp
422  CASE DEFAULT
423  cpabort("Illegal expansion")
424  END SELECT
425  CASE (12) ! 5p
426  SELECT CASE (n)
427  CASE (1) ! 8.0406E-3
428  alpha(1) = 3.769845216e-2_dp; coef(1) = 1.000000000e+0_dp
429  CASE (2) ! 6.8912E-4
430  alpha(1) = 2.691294191e-1_dp; coef(1) = -1.034227010e-1_dp
431  alpha(2) = 3.980805011e-2_dp; coef(2) = 1.033376378e+0_dp
432  CASE (3) ! 6.5766E-6
433  alpha(1) = 2.127482317e-1_dp; coef(1) = -1.389529695e-1_dp
434  alpha(2) = 4.729648620e-2_dp; coef(2) = 8.076691064e-1_dp
435  alpha(3) = 2.604865324e-2_dp; coef(3) = 2.726029342e-1_dp
436  CASE (4) ! 4.4493E-7
437  alpha(1) = 3.962838833e-1_dp; coef(1) = -1.801459207e-2_dp
438  alpha(2) = 1.838858552e-1_dp; coef(2) = -1.360777372e-1_dp
439  alpha(3) = 4.943555157e-2_dp; coef(3) = 7.533973719e-1_dp
440  alpha(4) = 2.750222273e-2_dp; coef(4) = 3.409304859e-1_dp
441  CASE (5) ! 1.3483E-8
442  alpha(1) = 3.422168934e-1_dp; coef(1) = -3.113958289e-2_dp
443  alpha(2) = 1.665099900e-1_dp; coef(2) = -1.374007017e-1_dp
444  alpha(3) = 5.443732013e-2_dp; coef(3) = 5.573881018e-1_dp
445  alpha(4) = 3.367775277e-2_dp; coef(4) = 4.855428100e-1_dp
446  alpha(5) = 2.091949042e-2_dp; coef(5) = 6.605423564e-2_dp
447  CASE (6) ! 3.9301E-9
448  alpha(1) = 3.778623374e+0_dp; coef(1) = 1.163246387e-4_dp
449  alpha(2) = 3.499121109e-1_dp; coef(2) = -2.920771322e-2_dp
450  alpha(3) = 1.683175469e-1_dp; coef(3) = -1.381051233e-1_dp
451  alpha(4) = 5.404070736e-2_dp; coef(4) = 5.706134877e-1_dp
452  alpha(5) = 3.328911801e-2_dp; coef(5) = 4.768808140e-1_dp
453  alpha(6) = 2.063815019e-2_dp; coef(6) = 6.021665516e-2_dp
454  CASE DEFAULT
455  cpabort("Illegal expansion")
456  END SELECT
457  CASE (13) ! 5d
458  SELECT CASE (n)
459  CASE (1) ! 6.7308E-3
460  alpha(1) = 5.352200793e-2_dp; coef(1) = 1.000000000e+0_dp
461  CASE (2) ! 3.1257E-4
462  alpha(1) = 6.906014388e-2_dp; coef(1) = 6.539405185e-1_dp
463  alpha(2) = 3.399457777e-2_dp; coef(2) = 3.948945302e-1_dp
464  CASE (3) ! 2.4664E-5
465  alpha(1) = 4.913352950e-1_dp; coef(1) = -2.010175008e-2_dp
466  alpha(2) = 7.329090601e-2_dp; coef(2) = 5.899370608e-1_dp
467  alpha(3) = 3.594209290e-2_dp; coef(3) = 4.658445960e-1_dp
468  CASE (4) ! 1.2737E-6
469  alpha(1) = 4.230617826e-1_dp; coef(1) = -2.421626009e-2_dp
470  alpha(2) = 8.293863702e-2_dp; coef(2) = 3.937644956e-1_dp
471  alpha(3) = 4.590326388e-2_dp; coef(3) = 5.489520286e-1_dp
472  alpha(4) = 2.628744797e-2_dp; coef(4) = 1.190436963e-1_dp
473  CASE (5) ! 8.6929E-8
474  alpha(1) = 9.702946470e-1_dp; coef(1) = -3.231527611e-3_dp
475  alpha(2) = 3.603270196e-1_dp; coef(2) = -2.434931372e-2_dp
476  alpha(3) = 8.668717752e-2_dp; coef(3) = 3.440817054e-1_dp
477  alpha(4) = 4.833708379e-2_dp; coef(4) = 5.693674376e-1_dp
478  alpha(5) = 2.751899341e-2_dp; coef(5) = 1.511340183e-1_dp
479  CASE (6) ! 1.4086E-8
480  alpha(1) = 8.820520428e-1_dp; coef(1) = -4.097377019e-3_dp
481  alpha(2) = 3.410838409e-1_dp; coef(2) = -2.508271857e-2_dp
482  alpha(3) = 9.204308840e-2_dp; coef(3) = 2.648458555e-1_dp
483  alpha(4) = 5.472831774e-2_dp; coef(4) = 5.097437054e-1_dp
484  alpha(5) = 3.391202830e-2_dp; coef(5) = 2.654483467e-1_dp
485  alpha(6) = 2.108227374e-2_dp; coef(6) = 2.623132212e-2_dp
486  CASE DEFAULT
487  cpabort("Illegal expansion")
488  END SELECT
489  CASE (14) ! 5f
490  SELECT CASE (n)
491  CASE (1) ! 2.6196E-2
492  alpha(1) = 6.952785407e-2_dp; coef(1) = 1.000000000e+0_dp
493  CASE (2) ! 6.5045E-4
494  alpha(1) = 1.156094555e-1_dp; coef(1) = 4.856637346e-1_dp
495  alpha(2) = 4.778940916e-2_dp; coef(2) = 6.125980914e-1_dp
496  CASE (3) ! 1.5513E-5
497  alpha(1) = 1.649233885e-1_dp; coef(1) = 1.909729355e-1_dp
498  alpha(2) = 7.487066646e-2_dp; coef(2) = 6.146060459e-1_dp
499  alpha(3) = 3.735787219e-2_dp; coef(3) = 3.059611271e-1_dp
500  CASE (4) ! 7.5442E-7
501  alpha(1) = 2.017831152e-1_dp; coef(1) = 9.174268830e-2_dp
502  alpha(2) = 1.001952178e-1_dp; coef(2) = 4.023496947e-1_dp
503  alpha(3) = 5.447006630e-2_dp; coef(3) = 4.937432100e-1_dp
504  alpha(4) = 3.037569283e-2_dp; coef(4) = 1.254001522e-1_dp
505  CASE (5) ! 3.0371E-7
506  alpha(1) = 1.670735676e+0_dp; coef(1) = -7.301193568e-4_dp
507  alpha(2) = 2.072477219e-1_dp; coef(2) = 8.414991343e-2_dp
508  alpha(3) = 1.024709357e-1_dp; coef(3) = 3.923683153e-1_dp
509  alpha(4) = 5.537913898e-2_dp; coef(4) = 5.040033146e-1_dp
510  alpha(5) = 3.072866652e-2_dp; coef(5) = 1.328979300e-1_dp
511  CASE (6) ! 8.4380E-9
512  alpha(1) = 1.334096840e+0_dp; coef(1) = -9.486751531e-4_dp
513  alpha(2) = 2.372312347e-1_dp; coef(2) = 4.624275998e-2_dp
514  alpha(3) = 1.269485744e-1_dp; coef(3) = 2.373699784e-1_dp
515  alpha(4) = 7.290318381e-2_dp; coef(4) = 4.589112231e-1_dp
516  alpha(5) = 4.351355997e-2_dp; coef(5) = 3.205010548e-1_dp
517  alpha(6) = 2.598071843e-2_dp; coef(6) = 5.077063693e-2_dp
518  CASE DEFAULT
519  cpabort("Illegal expansion")
520  END SELECT
521  CASE (15) ! 5g
522  SELECT CASE (n)
523  CASE (1) ! 5.3199E-2
524  alpha(1) = 8.565417784e-2_dp; coef(1) = 1.000000000e+0_dp
525  CASE (2) ! 2.8109E-3
526  alpha(1) = 1.554531559e-1_dp; coef(1) = 4.848298074e-1_dp
527  alpha(2) = 5.854079811e-2_dp; coef(2) = 6.539381621e-1_dp
528  CASE (3) ! 1.7959E-4
529  alpha(1) = 2.545432122e-1_dp; coef(1) = 1.780980905e-1_dp
530  alpha(2) = 1.006544376e-1_dp; coef(2) = 6.063757846e-1_dp
531  alpha(3) = 4.624463922e-2_dp; coef(3) = 3.828552923e-1_dp
532  CASE (4) ! 1.3592E-5
533  alpha(1) = 3.945205573e-1_dp; coef(1) = 6.010484250e-2_dp
534  alpha(2) = 1.588100623e-1_dp; coef(2) = 3.309738329e-1_dp
535  alpha(3) = 7.646521729e-2_dp; coef(3) = 5.655207585e-1_dp
536  alpha(4) = 3.898703611e-2_dp; coef(4) = 2.171122608e-1_dp
537  CASE (5) ! 1.1901E-6
538  alpha(1) = 5.895429375e-1_dp; coef(1) = 1.998085812e-2_dp
539  alpha(2) = 2.393343780e-1_dp; coef(2) = 1.460384050e-1_dp
540  alpha(3) = 1.172646904e-1_dp; coef(3) = 4.230565459e-1_dp
541  alpha(4) = 6.254074479e-2_dp; coef(4) = 4.635699665e-1_dp
542  alpha(5) = 3.411243214e-2_dp; coef(5) = 1.226411691e-1_dp
543  CASE (6) ! 1.1806E-7
544  alpha(1) = 8.574668996e-1_dp; coef(1) = 6.729778096e-3_dp
545  alpha(2) = 3.497184772e-1_dp; coef(2) = 5.874145170e-2_dp
546  alpha(3) = 1.727917060e-1_dp; coef(3) = 2.339955227e-1_dp
547  alpha(4) = 9.373643151e-2_dp; coef(4) = 4.512983737e-1_dp
548  alpha(5) = 5.340032759e-2_dp; coef(5) = 3.552053926e-1_dp
549  alpha(6) = 3.057364464e-2_dp; coef(6) = 6.974153145e-2_dp
550  CASE DEFAULT
551  cpabort("Illegal expansion")
552  END SELECT
553  CASE (16) ! 6s
554  SELECT CASE (n)
555  CASE (1) ! 0.10174284692137370
556  alpha(1) = 0.016053956888690133_dp; coef(1) = 1.000000000000000_dp
557  CASE (2) ! 4.7289518343962555E-004
558  alpha(1) = 0.026188993287017705_dp; coef(1) = 1.6061745480037777_dp
559  alpha(2) = 0.06916086082602657_dp; coef(2) = -0.8493191121412285_dp
560  CASE (3) ! 2.2051964796210299E-005
561  alpha(1) = 0.025012605890022674_dp; coef(1) = 1.4570914918085252_dp
562  alpha(2) = 0.08530028544682955_dp; coef(2) = -0.7792202598134607_dp
563  alpha(3) = 0.23664111527549864_dp; coef(3) = 0.08944830584494995_dp
564  CASE (4) ! 7.8703519701406321E-008
565  alpha(1) = 0.018111879224996335_dp; coef(1) = 0.2742426110211285_dp
566  alpha(2) = 0.028489853269487397_dp; coef(2) = 1.3154513257751648_dp
567  alpha(3) = 0.07575858742450885_dp; coef(3) = -0.8700267823821266_dp
568  alpha(4) = 0.3135211502054625_dp; coef(4) = 0.04933652686369165_dp
569  CASE (5) ! 1.4679699233965948E-008
570  alpha(1) = 0.017704122931955696_dp; coef(1) = 0.23979549908360312_dp
571  alpha(2) = 0.02816438780280081_dp; coef(2) = 1.339995854967376_dp
572  alpha(3) = 0.07635157423691516_dp; coef(3) = -0.8631396815113626_dp
573  alpha(4) = 0.29378907244008734_dp; coef(4) = 0.05070584407672884_dp
574  alpha(5) = 0.7609367674925651_dp; coef(5) = 0.0017452546896168622_dp
575  CASE (6) ! 1.1007299516307967E-009
576  alpha(1) = 0.018375086251195376_dp; coef(1) = 0.3019609612694464_dp
577  alpha(2) = 0.02883213591739931_dp; coef(2) = 1.3047682665168656_dp
578  alpha(3) = 0.0735171952084867_dp; coef(3) = -0.8423706115013339_dp
579  alpha(4) = 0.13718508837897095_dp; coef(4) = -0.08693662797569257_dp
580  alpha(5) = 0.21928060661775448_dp; coef(5) = 0.08040482815742164_dp
581  alpha(6) = 0.47255402578342814_dp; coef(6) = 0.011258177324556012_dp
582  CASE DEFAULT
583  cpabort("Illegal expansion")
584  END SELECT
585  CASE (17) ! 6p
586  SELECT CASE (n)
587  CASE (1) ! 1.8826022835702449E-002
588  alpha(1) = 0.02720326117498455_dp; coef(1) = 1.0000000000000000_dp
589  CASE (2) ! 2.3458059254877206E-004
590  alpha(1) = 0.03068554921378584_dp; coef(1) = 1.0932524470142648_dp
591  alpha(2) = 0.13327144868476606_dp; coef(2) = -0.20022333756955418_dp
592  CASE (3) ! 2.0181514870376560E-006
593  alpha(1) = 0.021306449714000038_dp; coef(1) = 0.2589896573574047_dp
594  alpha(2) = 0.03558737683798757_dp; coef(2) = 0.8948520093263641_dp
595  alpha(3) = 0.1159879775604416_dp; coef(3) = -0.2541710812641519_dp
596  CASE (4) ! 5.8503101629803211E-007
597  alpha(1) = 0.02094853126286551_dp; coef(1) = 0.23874968368587424_dp
598  alpha(2) = 0.03524009985593678_dp; coef(2) = 0.9113069782415131_dp
599  alpha(3) = 0.1172381116493136_dp; coef(3) = -0.25095169849099785_dp
600  alpha(4) = 1.074757975437711_dp; coef(4) = 0.0014270633206840072_dp
601  CASE (5) ! 5.5095088491441402E-008
602  alpha(1) = 0.02191796448535917_dp; coef(1) = 0.29958347534070895_dp
603  alpha(2) = 0.036406617593622265_dp; coef(2) = 0.8669095451744081_dp
604  alpha(3) = 0.10823682952141411_dp; coef(3) = -0.24403207325952317_dp
605  alpha(4) = 0.1912844969312091_dp; coef(4) = -0.025610699331187835_dp
606  alpha(5) = 0.605311988824089_dp; coef(5) = 0.003533893449371835_dp
607  CASE (6) ! 3.1217388674065205E-009
608  alpha(1) = 0.01836987035282947_dp; coef(1) = 0.0881865874022419_dp
609  alpha(2) = 0.028283616813330213_dp; coef(2) = 0.58260237820929_dp
610  alpha(3) = 0.0424808315746305_dp; coef(3) = 0.5465800645782257_dp
611  alpha(4) = 0.08775028399997764_dp; coef(4) = -0.20802232268176662_dp
612  alpha(5) = 0.14284922158351138_dp; coef(5) = -0.1117378797434228_dp
613  alpha(6) = 0.6631101746841396_dp; coef(6) = 0.0028390610573703423_dp
614  CASE DEFAULT
615  cpabort("Illegal expansion")
616  END SELECT
617  CASE (18) ! 6d
618  SELECT CASE (n)
619  CASE (1) ! 2.8755369986284141E-003
620  alpha(1) = 0.038539962557578994_dp; coef(1) = 1.0000000000000000_dp
621  CASE (2) ! 1.7076604937522610E-003
622  alpha(1) = 0.018343252403866257_dp; coef(1) = 0.1002697090882244_dp
623  alpha(2) = 0.04095508659742878_dp; coef(2) = 0.921707450678634_dp
624  CASE (3) ! 3.0182404084921899E-006
625  alpha(1) = 0.026815363906634464_dp; coef(1) = 0.36430995341001843_dp
626  alpha(2) = 0.048285664795074575_dp; coef(2) = 0.6902756637148024_dp
627  alpha(3) = 0.20398527022566643_dp; coef(3) = -0.061643555476797514_dp
628  CASE (4) ! 1.8149850309345794E-006
629  alpha(1) = 0.014812592588885804_dp; coef(1) = 0.011887725165713237_dp
630  alpha(2) = 0.028604392422323988_dp; coef(2) = 0.4126202273551119_dp
631  alpha(3) = 0.049571759954916264_dp; coef(3) = 0.6324841000859261_dp
632  alpha(4) = 0.20042444873055187_dp; coef(4) = -0.06355840930231531_dp
633  CASE (5) ! 3.5960594502171261E-009
634  alpha(1) = 0.02104884011402785_dp; coef(1) = 0.09247565169723151_dp
635  alpha(2) = 0.03387333992146401_dp; coef(2) = 0.5183469446932626_dp
636  alpha(3) = 0.05464871753445727_dp; coef(3) = 0.4583625355467117_dp
637  alpha(4) = 0.16559124243612725_dp; coef(4) = -0.06557358037625106_dp
638  alpha(5) = 0.3388543915705088_dp; coef(5) = -0.01073326765431463_dp
639  CASE (6) ! 2.2458352955112559E-009
640  alpha(1) = 0.012538741501253952_dp; coef(1) = 0.0013891559057176176_dp
641  alpha(2) = 0.022411877391156923_dp; coef(2) = 0.12323543239586941_dp
642  alpha(3) = 0.03502206086139318_dp; coef(3) = 0.516335137452715_dp
643  alpha(4) = 0.05542414129417389_dp; coef(4) = 0.42911284700977503_dp
644  alpha(5) = 0.16410056143462523_dp; coef(5) = -0.065949692922377_dp
645  alpha(6) = 0.33496788346358164_dp; coef(6) = -0.01123082945384288_dp
646  CASE DEFAULT
647  cpabort("Illegal expansion")
648  END SELECT
649  CASE (19) ! 6f
650  SELECT CASE (n)
651  CASE (1) ! 1.1589084326864452E-002
652  alpha(1) = 0.04999708511585302_dp; coef(1) = 1._dp
653  CASE (2) ! 1.0223625463345876E-004
654  alpha(1) = 0.03443190219402774_dp; coef(1) = 0.5095525299458369_dp
655  alpha(2) = 0.06993938754199006_dp; coef(2) = 0.556840322894986_dp
656  CASE (3) ! 4.5989236926224919E-005
657  alpha(1) = 0.022913376030207443_dp; coef(1) = 0.0844980697596352_dp
658  alpha(2) = 0.040621057779302076_dp; coef(2) = 0.558907102542338_dp
659  alpha(3) = 0.07551452585114922_dp; coef(3) = 0.4268730468790412_dp
660  CASE (4) ! 4.5763401113063651E-007
661  alpha(1) = 0.026723978066792376_dp; coef(1) = 0.18313299355518015_dp
662  alpha(2) = 0.04675842108187079_dp; coef(2) = 0.5931630352672648_dp
663  alpha(3) = 0.08424111895397314_dp; coef(3) = 0.29815135014219757_dp
664  alpha(4) = 0.40182223710248033_dp; coef(4) = -0.009003129808147884_dp
665  CASE (5) ! 1.5904061800853242E-007
666  alpha(1) = 0.019820990273457767_dp; coef(1) = 0.026554164306668928_dp
667  alpha(2) = 0.031943455135755784_dp; coef(2) = 0.2857152467032053_dp
668  alpha(3) = 0.05180437300600356_dp; coef(3) = 0.5249457199886216_dp
669  alpha(4) = 0.08839526561404966_dp; coef(4) = 0.23802584890828332_dp
670  alpha(5) = 0.3861344493937384_dp; coef(5) = -0.00959390690588398_dp
671  CASE (6) ! 2.7517637057883348E-009
672  alpha(1) = 0.021979238503298942_dp; coef(1) = 0.05529549645466706_dp
673  alpha(2) = 0.0353635379450325_dp; coef(2) = 0.36260443662220726_dp
674  alpha(3) = 0.056802330945072296_dp; coef(3) = 0.47981873895702293_dp
675  alpha(4) = 0.09436112630657385_dp; coef(4) = 0.17913120326169676_dp
676  alpha(5) = 0.3258167395765562_dp; coef(5) = -0.010025342773471209_dp
677  alpha(6) = 0.7758137452357111_dp; coef(6) = -0.0013665302206626205_dp
678  CASE DEFAULT
679  cpabort("Illegal expansion")
680  END SELECT
681  CASE (20) ! 6g
682  SELECT CASE (n)
683  CASE (1) ! 3.0585704257612756E-002
684  alpha(1) = 0.061536068942275354_dp; coef(1) = 1._dp
685  CASE (2) ! 8.8136922735637668E-004
686  alpha(1) = 0.04332629465536664_dp; coef(1) = 0.6209033605306379_dp
687  alpha(2) = 0.10013340560986961_dp; coef(2) = 0.4864065117811783_dp
688  CASE (3) ! 2.7077377396933500E-005
689  alpha(1) = 0.03454561337035713_dp; coef(1) = 0.3227633523004909_dp
690  alpha(2) = 0.06729191664458245_dp; coef(2) = 0.6193784317147506_dp
691  alpha(3) = 0.14454284915249543_dp; coef(3) = 0.1810539000206162_dp
692  CASE (4) ! 7.7121157393555961E-007
693  alpha(1) = 0.028983896307773004_dp; coef(1) = 0.15152805717139864_dp
694  alpha(2) = 0.05135519389407211_dp; coef(2) = 0.5309701439600488_dp
695  alpha(3) = 0.09369371519055944_dp; coef(3) = 0.37457949569535787_dp
696  alpha(4) = 0.18939419012133174_dp; coef(4) = 0.06851383804287256_dp
697  CASE (5) ! 4.5646906920993047E-008
698  alpha(1) = 0.024699673908324754_dp; coef(1) = 0.06048210643335771_dp
699  alpha(2) = 0.04083036114944879_dp; coef(2) = 0.3536959373883507_dp
700  alpha(3) = 0.06763537320097322_dp; coef(3) = 0.46434612683985144_dp
701  alpha(4) = 0.1170091091566765_dp; coef(4) = 0.2130170165201656_dp
702  alpha(5) = 0.22066124899602302_dp; coef(5) = 0.0343912188428939_dp
703  CASE (6) ! 1.8087060515981079E-008
704  alpha(1) = 0.024944035346224053_dp; coef(1) = 0.06443914638193514_dp
705  alpha(2) = 0.04138718127148023_dp; coef(2) = 0.36507904601268215_dp
706  alpha(3) = 0.06886079537637349_dp; coef(3) = 0.4624056701486661_dp
707  alpha(4) = 0.11972435105059721_dp; coef(4) = 0.20306165490832248_dp
708  alpha(5) = 0.22639206282070937_dp; coef(5) = 0.03099725943908058_dp
709  alpha(6) = 1.4892687021530484_dp; coef(6) = -0.00018343848780163463_dp
710  CASE DEFAULT
711  cpabort("Illegal expansion")
712  END SELECT
713  CASE (21) ! 6h
714  SELECT CASE (n)
715  CASE (1) ! 5.3899613359310816E-002
716  alpha(1) = 0.07313314184000295_dp; coef(1) = 1._dp
717  CASE (2) ! 2.7493626733567922E-003
718  alpha(1) = 0.05113303517913134_dp; coef(1) = 0.6498709211538302_dp
719  alpha(2) = 0.12607272311510218_dp; coef(2) = 0.4911257514330729_dp
720  CASE (3) ! 1.6537265492422293E-004
721  alpha(1) = 0.040851454032819305_dp; coef(1) = 0.3746467681927208_dp
722  alpha(2) = 0.08415648437016819_dp; coef(2) = 0.6132065860909666_dp
723  alpha(3) = 0.1974425255793456_dp; coef(3) = 0.18179709985670622_dp
724  CASE (4) ! 1.1617584376732992E-005
725  alpha(1) = 0.034679493065603105_dp; coef(1) = 0.20806488992498948_dp
726  alpha(2) = 0.06498507795614539_dp; coef(2) = 0.5659152898854298_dp
727  alpha(3) = 0.1276799968878006_dp; coef(3) = 0.3407357791588573_dp
728  alpha(4) = 0.293954336816017_dp; coef(4) = 0.061163634708810435_dp
729  CASE (5) ! 9.3645049425994387E-007
730  alpha(1) = 0.030487493495559674_dp; coef(1) = 0.1147257294844731_dp
731  alpha(2) = 0.05371457065868773_dp; coef(2) = 0.45668261354533374_dp
732  alpha(3) = 0.09619925104884211_dp; coef(3) = 0.434116528713387_dp
733  alpha(4) = 0.18557752006634115_dp; coef(4) = 0.15177021621261605_dp
734  alpha(5) = 0.42330005591830827_dp; coef(5) = 0.02006866296723323_dp
735  CASE (6) ! 8.5105151370612475E-008
736  alpha(1) = 0.027419761875036298_dp; coef(1) = 0.06355638710922437_dp
737  alpha(2) = 0.04620886209790054_dp; coef(2) = 0.34336050905161936_dp
738  alpha(3) = 0.07793999480997445_dp; coef(3) = 0.45863493125119364_dp
739  alpha(4) = 0.13712767813357474_dp; coef(4) = 0.24456067327385683_dp
740  alpha(5) = 0.2621356941062822_dp; coef(5) = 0.061018224093793164_dp
741  alpha(6) = 0.5948121608710077_dp; coef(6) = 0.006618011961621055_dp
742  CASE DEFAULT
743  cpabort("Illegal expansion")
744  END SELECT
745  CASE (22) ! 7s
746  SELECT CASE (n)
747  CASE (1) ! 0.13154539754786043
748  alpha(1) = 0.012170316100569041_dp; coef(1) = 1._dp
749  CASE (2) ! 1.2167263197611078E-003
750  alpha(1) = 0.02380792064880498_dp; coef(1) = 2.4733498823505897_dp
751  alpha(2) = 0.0413963085083486_dp; coef(2) = -1.7500626134752972_dp
752  CASE (3) ! 9.2369221911248189E-006
753  alpha(1) = 0.020979847986630586_dp; coef(1) = 1.675236183601737_dp
754  alpha(2) = 0.061178936229820555_dp; coef(2) = -1.147227387784115_dp
755  alpha(3) = 0.1401881324437541_dp; coef(3) = 0.2121061484210291_dp
756  CASE (4) ! 2.7376448663574138E-008
757  alpha(1) = 0.015915368005026652_dp; coef(1) = 0.3275001969711621_dp
758  alpha(2) = 0.023863997843078046_dp; coef(2) = 1.5476507021661345_dp
759  alpha(3) = 0.054562166429946386_dp; coef(3) = -1.2697132490611722_dp
760  alpha(4) = 0.16342646591350343_dp; coef(4) = 0.13574231777373438_dp
761  CASE (5) ! 1.0587942078643664E-008
762  alpha(1) = 0.01606210559622015_dp; coef(1) = 0.3489870695674181_dp
763  alpha(2) = 0.024001717565201447_dp; coef(2) = 1.5335261688987925_dp
764  alpha(3) = 0.05439364645164688_dp; coef(3) = -1.275299080068857_dp
765  alpha(4) = 0.16456835599844608_dp; coef(4) = 0.13406783441420897_dp
766  alpha(5) = 1.8632404725730192_dp; coef(5) = -0.0001818568135349486_dp
767  CASE (6) ! 4.4852654923488444E-010
768  alpha(1) = 0.01565231604983483_dp; coef(1) = 0.29154442199853614_dp
769  alpha(2) = 0.023623292255693457_dp; coef(2) = 1.5691344169994597_dp
770  alpha(3) = 0.05497538487325693_dp; coef(3) = -1.2618704056879249_dp
771  alpha(4) = 0.15604786033627724_dp; coef(4) = 0.13683678315315853_dp
772  alpha(5) = 0.30526699650551353_dp; coef(5) = 0.006442390493458186_dp
773  alpha(6) = 0.7613613898332257_dp; coef(6) = -0.0009736214432373223_dp
774  CASE DEFAULT
775  cpabort("Illegal expansion")
776  END SELECT
777  CASE (23) ! 7p
778  SELECT CASE (n)
779  CASE (1) ! 3.3186835107151591E-002
780  alpha(1) = 0.02056749089204262_dp; coef(1) = 1.0000000000000000_dp
781  CASE (2) ! 1.7064265376842691E-004
782  alpha(1) = 0.02509434622887706_dp; coef(1) = 1.1953936450048124_dp
783  alpha(2) = 0.07932687651759715_dp; coef(2) = -0.33554981426999153_dp
784  CASE (3) ! 2.6561728884821889E-005
785  alpha(1) = 0.02216294295259616_dp; coef(1) = 0.8184285461616602_dp
786  alpha(2) = 0.042045475539838104_dp; coef(2) = 0.8328277926936017_dp
787  alpha(3) = 0.0622825034958455_dp; coef(3) = -0.7865628896072743_dp
788  CASE (4) ! 2.4336365811450378E-008
789  alpha(1) = 0.01798640692496774_dp; coef(1) = 0.2517796607641491_dp
790  alpha(2) = 0.02838134507613473_dp; coef(2) = 1.0084655616939668_dp
791  alpha(3) = 0.07596133909152862_dp; coef(3) = -0.40416345513837804_dp
792  alpha(4) = 0.30794728288131357_dp; coef(4) = 0.011606225585276365_dp
793  CASE (5) ! 1.6583495687783056E-008
794  alpha(1) = 0.018253221396022562_dp; coef(1) = 0.27532738928860534_dp
795  alpha(2) = 0.028708043693626412_dp; coef(2) = 0.9951443329321299_dp
796  alpha(3) = 0.07061876309146031_dp; coef(3) = -0.2663034712401708_dp
797  alpha(4) = 0.08392634608758946_dp; coef(4) = -0.1489548148570699_dp
798  alpha(5) = 0.298415801799801_dp; coef(5) = 0.012451440490101195_dp
799  CASE (6) ! 7.4004156136453503E-009
800  alpha(1) = 0.182855762756e-01_dp; coef(1) = 0.278085459258e+00_dp
801  alpha(2) = 0.287346322524e-01_dp; coef(2) = 0.992180661793e+00_dp
802  alpha(3) = 0.738243712945e-01_dp; coef(3) = -0.397256781529e+00_dp
803  alpha(4) = 0.127917472538e+00_dp; coef(4) = -0.238118471506e-01_dp
804  alpha(5) = 0.240852415504e+00_dp; coef(5) = 0.170287124112e-01_dp
805  alpha(6) = 0.507988199812e+00_dp; coef(6) = 0.146798451062e-02_dp
806  CASE DEFAULT
807  cpabort("Illegal expansion")
808  END SELECT
809  CASE (24) ! 7d
810  SELECT CASE (n)
811  CASE (1) ! 5.0327602037498753E-003
812  alpha(1) = 0.02909039015051073_dp; coef(1) = 1.0000000000000002_dp
813  CASE (2) ! 6.3288899527891296E-004
814  alpha(1) = 0.03018482426518148_dp; coef(1) = 1.025499895914138_dp
815  alpha(2) = 0.15242731708213653_dp; coef(2) = -0.0801196219224754_dp
816  CASE (3) ! 5.3862101490054215E-007
817  alpha(1) = 0.021405281219812042_dp; coef(1) = 0.2999132044312777_dp
818  alpha(2) = 0.03568228986173447_dp; coef(2) = 0.7809338560049855_dp
819  alpha(3) = 0.11574152434647746_dp; coef(3) = -0.1242352213758718_dp
820  CASE (4) ! 3.8222040621427311E-007
821  alpha(1) = 0.021660976213634955_dp; coef(1) = 0.3177854736353611_dp
822  alpha(2) = 0.03606163962267541_dp; coef(2) = 0.7675316218690252_dp
823  alpha(3) = 0.10985898319545016_dp; coef(3) = -0.11712958841599931_dp
824  alpha(4) = 0.15908195611925_dp; coef(4) = -0.011747385912275846_dp
825  CASE (5) ! 2.5139247838978918E-007
826  alpha(1) = 0.216681757691e-01_dp; coef(1) = 0.318168815768e+00_dp
827  alpha(2) = 0.360617800244e-01_dp; coef(2) = 0.766844168160e+00_dp
828  alpha(3) = 0.111939820291e+00_dp; coef(3) = -0.125488126534e+00_dp
829  alpha(4) = 0.276558830755e+00_dp; coef(4) = -0.448229683916e-02_dp
830  alpha(5) = 0.502378300635e+00_dp; coef(5) = 0.158547872047e-02_dp
831  CASE (6) ! 3.6283775983747546E-010
832  alpha(1) = 0.017457157083607015_dp; coef(1) = 0.07250557935571439_dp
833  alpha(2) = 0.026593769405605233_dp; coef(2) = 0.5007763109536889_dp
834  alpha(3) = 0.04008932402169768_dp; coef(3) = 0.5339957399786912_dp
835  alpha(4) = 0.09560872001992007_dp; coef(4) = -0.11880032574322265_dp
836  alpha(5) = 0.15425745053701811_dp; coef(5) = -0.03241452360588799_dp
837  alpha(6) = 0.5964979973145561_dp; coef(6) = 0.0007012418324482315_dp
838  CASE DEFAULT
839  cpabort("Illegal expansion")
840  END SELECT
841  CASE (25) ! 7f
842  SELECT CASE (n)
843  CASE (1) ! 4.4122414620793027E-003
844  alpha(1) = 0.037696619888011394_dp; coef(1) = 1._dp
845  CASE (2) ! 3.8052356073725591E-004
846  alpha(1) = 0.02399618488506292_dp; coef(1) = 0.2938876408614713_dp
847  alpha(2) = 0.0441727483070652_dp; coef(2) = 0.7461850531456674_dp
848  CASE (3) ! 8.2161018017945509E-006
849  alpha(1) = 0.02649072884749045_dp; coef(1) = 0.41965629582857367_dp
850  alpha(2) = 0.04781482493797306_dp; coef(2) = 0.6320266162094202_dp
851  alpha(3) = 0.20807007812612838_dp; coef(3) = -0.025856724476949224_dp
852  CASE (4) ! 4.3613902489525458E-007
853  alpha(1) = 0.019516667217357033_dp; coef(1) = 0.07760665191295739_dp
854  alpha(2) = 0.031536542788218214_dp; coef(2) = 0.5138599419165162_dp
855  alpha(3) = 0.0518809354792556_dp; coef(3) = 0.4658306981238731_dp
856  alpha(4) = 0.18978036627517764_dp; coef(4) = -0.03032718718680631_dp
857  CASE (5) ! 1.3995496761509685E-008
858  alpha(1) = 0.02085272354115486_dp; coef(1) = 0.11822768394863675_dp
859  alpha(2) = 0.033574888134901455_dp; coef(2) = 0.5490677063820284_dp
860  alpha(3) = 0.05432263605261335_dp; coef(3) = 0.3941968220546063_dp
861  alpha(4) = 0.1670441095948162_dp; coef(4) = -0.031436205691901344_dp
862  alpha(5) = 0.3442595341279306_dp; coef(5) = -0.0033909812829636394_dp
863  CASE (6) ! 8.1826723175026927E-010
864  alpha(1) = 0.01641594422436568_dp; coef(1) = 0.01709822656839514_dp
865  alpha(2) = 0.024762426761735977_dp; coef(2) = 0.22140165119709196_dp
866  alpha(3) = 0.03711681387997685_dp; coef(3) = 0.5157825082425954_dp
867  alpha(4) = 0.057006537132452996_dp; coef(4) = 0.30947877900909615_dp
868  alpha(5) = 0.15940261392199198_dp; coef(5) = -0.032377223278152595_dp
869  alpha(6) = 0.3168807735151213_dp; coef(6) = -0.004680397785899489_dp
870  CASE DEFAULT
871  cpabort("Illegal expansion")
872  END SELECT
873  CASE (26) ! 7g
874  SELECT CASE (n)
875  CASE (1) ! 1.6232140186735133E-002
876  alpha(1) = 0.04636088534182354_dp; coef(1) = 1.0000000000000002_dp
877  CASE (2) ! 1.8148563973063858E-004
878  alpha(1) = 0.033089231025105_dp; coef(1) = 0.5580805992890315_dp
879  alpha(2) = 0.06689561975474233_dp; coef(2) = 0.5213501458304487_dp
880  CASE (3) ! 7.1118265680958359E-006
881  alpha(1) = 0.02536613332751714_dp; coef(1) = 0.1958347745511226_dp
882  alpha(2) = 0.04392292490201606_dp; coef(2) = 0.6069779654592313_dp
883  alpha(3) = 0.07935572931927462_dp; coef(3) = 0.28358299617643856_dp
884  CASE (4) ! 1.3483475262976441E-006
885  alpha(1) = 0.026003867919966516_dp; coef(1) = 0.2209616450163026_dp
886  alpha(2) = 0.045349648935287534_dp; coef(2) = 0.6131566254139853_dp
887  alpha(3) = 0.08207336886154683_dp; coef(3) = 0.25321528599323867_dp
888  alpha(4) = 0.43630841028097767_dp; coef(4) = -0.0028051508587602996_dp
889  CASE (5) ! 2.3403034621338747E-008
890  alpha(1) = 0.021295076240560495_dp; coef(1) = 0.06733674728927509_dp
891  alpha(2) = 0.03407297844465803_dp; coef(2) = 0.39912419436935137_dp
892  alpha(3) = 0.05463343066262556_dp; coef(3) = 0.47165433606934565_dp
893  alpha(4) = 0.09142718539759649_dp; coef(4) = 0.15054429419419305_dp
894  alpha(5) = 0.3631735814032239_dp; coef(5) = -0.003735801628196915_dp
895  CASE (6) ! 8.6698974666177264E-009
896  alpha(1) = 0.02154419398101922_dp; coef(1) = 0.07294053032928545_dp
897  alpha(2) = 0.03458506500828156_dp; coef(2) = 0.41255126079553106_dp
898  alpha(3) = 0.055591221080949486_dp; coef(3) = 0.4632159545572935_dp
899  alpha(4) = 0.0929128679746364_dp; coef(4) = 0.14023937661406255_dp
900  alpha(5) = 0.3353651542417124_dp; coef(5) = -0.00381264707490568_dp
901  alpha(6) = 0.8332537115987487_dp; coef(6) = -0.0002777669788215993_dp
902  CASE DEFAULT
903  cpabort("Illegal expansion")
904  END SELECT
905  CASE (27) ! 7h
906  SELECT CASE (n)
907  CASE (1) ! 3.3956902793941257E-002
908  alpha(1) = 0.055067144574685124_dp; coef(1) = 1.0000000000000002_dp
909  CASE (2) ! 1.0620083024626137E-003
910  alpha(1) = 0.039504306298949056_dp; coef(1) = 0.6244224977499361_dp
911  alpha(2) = 0.08748752023471955_dp; coef(2) = 0.48947010311740946_dp
912  CASE (3) ! 3.6773022004554790E-005
913  alpha(1) = 0.031898703524951964_dp; coef(1) = 0.329315310335007_dp
914  alpha(2) = 0.060322239914691864_dp; coef(2) = 0.6230689660925297_dp
915  alpha(3) = 0.12542722211419774_dp; coef(3) = 0.1792628471936351_dp
916  CASE (4) ! 1.3161279064366482E-006
917  alpha(1) = 0.027133297390849163_dp; coef(1) = 0.16105237279351875_dp
918  alpha(2) = 0.04709911293196238_dp; coef(2) = 0.5444503553138231_dp
919  alpha(3) = 0.08417053216258696_dp; coef(3) = 0.36701928787783233_dp
920  alpha(4) = 0.16769024925679932_dp; coef(4) = 0.06200372233567246_dp
921  CASE (5) ! 4.2949577450102083E-008
922  alpha(1) = 0.0236897013320386_dp; coef(1) = 0.07357940603188007_dp
923  alpha(2) = 0.0387782492773279_dp; coef(2) = 0.39203903619828495_dp
924  alpha(3) = 0.0637197820910416_dp; coef(3) = 0.46247919691910666_dp
925  alpha(4) = 0.10978567271801772_dp; coef(4) = 0.1832898128285397_dp
926  alpha(5) = 0.2085364358880184_dp; coef(5) = 0.023617413014962847_dp
927  CASE (6) ! 2.7450561823627595E-009
928  alpha(1) = 0.020820906789523693_dp; coef(1) = 0.029194538236458435_dp
929  alpha(2) = 0.032494198134763036_dp; coef(2) = 0.23574088940165333_dp
930  alpha(3) = 0.05023584266268183_dp; coef(3) = 0.44360291827793874_dp
931  alpha(4) = 0.0794251556241889_dp; coef(4) = 0.3155567845762703_dp
932  alpha(5) = 0.13148712880820534_dp; coef(5) = 0.09872391034903429_dp
933  alpha(6) = 0.2359872300875659_dp; coef(6) = 0.012260115931631366_dp
934  CASE DEFAULT
935  cpabort("Illegal expansion")
936  END SELECT
937  CASE (28) ! 7i
938  SELECT CASE (n)
939  CASE (1) ! 5.4422862380136161E-002
940  alpha(1) = 0.06380473723420682_dp; coef(1) = 0.9999999999999998_dp
941  CASE (2) ! 2.6995295321672330E-003
942  alpha(1) = 0.045457834184705205_dp; coef(1) = 0.6463784604860205_dp
943  alpha(2) = 0.10559967649617007_dp; coef(2) = 0.49629977931368163_dp
944  CASE (3) ! 1.5458937276235929E-004
945  alpha(1) = 0.03666777792117483_dp; coef(1) = 0.3678119967003228_dp
946  alpha(2) = 0.07224640498805254_dp; coef(2) = 0.618554233547922_dp
947  alpha(3) = 0.15965614371413928_dp; coef(3) = 0.18501800416077063_dp
948  CASE (4) ! 1.0208819409163183E-005
949  alpha(1) = 0.031314605885208034_dp; coef(1) = 0.20067272567322478_dp
950  alpha(2) = 0.05654362551330421_dp; coef(2) = 0.5656501384781_dp
951  alpha(3) = 0.1062477818701912_dp; coef(3) = 0.3489852946890129_dp
952  alpha(4) = 0.230241610829344_dp; coef(4) = 0.06217858499289526_dp
953  CASE (5) ! 7.6749801847242338E-007
954  alpha(1) = 0.02764326937219174_dp; coef(1) = 0.1083794411727515_dp
955  alpha(2) = 0.047149043197080166_dp; coef(2) = 0.4503068342384467_dp
956  alpha(3) = 0.08137277011103897_dp; coef(3) = 0.4431260931378365_dp
957  alpha(4) = 0.1500423393404324_dp; coef(4) = 0.15687089041229385_dp
958  alpha(5) = 0.32194304635741355_dp; coef(5) = 0.020215660073712404_dp
959  CASE (6) ! 6.4734517968290106E-008
960  alpha(1) = 0.024937530903194137_dp; coef(1) = 0.058696755716280226_dp
961  alpha(2) = 0.04081596003413946_dp; coef(2) = 0.3330255270864295_dp
962  alpha(3) = 0.06665805855772095_dp; coef(3) = 0.4640568401312629_dp
963  alpha(4) = 0.11296341467059927_dp; coef(4) = 0.253753255644_dp
964  alpha(5) = 0.2062966749989214_dp; coef(5) = 0.06316006418978992_dp
965  alpha(6) = 0.4401320366389093_dp; coef(6) = 0.0065607991581329616_dp
966  CASE DEFAULT
967  cpabort("Illegal expansion")
968  END SELECT
969  CASE (29) ! 8s
970  SELECT CASE (n)
971  CASE (1) !Final Error 0.16012012792726149 Nfun: 26
972  alpha(1) = 0.954817062770e-02_dp; coef(1) = 0.100000000000e+01_dp
973  CASE (2) !Final Error 2.5381935191433058E-003 Nfun: 5000
974  alpha(1) = 0.233437156506e-01_dp; coef(1) = 0.119129429454e+02_dp
975  alpha(2) = 0.258428856774e-01_dp; coef(2) = -0.112184681311e+02_dp
976  CASE (3) !Final Error 3.7901704366127831E-006 Nfun: 84
977  alpha(1) = 0.180016350547e-01_dp; coef(1) = 0.192251210431e+01_dp
978  alpha(2) = 0.483977532005e-01_dp; coef(2) = -0.174735592554e+01_dp
979  alpha(3) = 0.862089558510e-01_dp; coef(3) = 0.542216684260e+00_dp
980  CASE (4) !Final Error 8.7725764097434933E-007 Nfun: 124
981  alpha(1) = 0.112292312447e-01_dp; coef(1) = 0.800230664629e-01_dp
982  alpha(2) = 0.189551778937e-01_dp; coef(2) = 0.198501632216e+01_dp
983  alpha(3) = 0.447185315682e-01_dp; coef(3) = -0.172756054240e+01_dp
984  alpha(4) = 0.936481128491e-01_dp; coef(4) = 0.380520807030e+00_dp
985  CASE (5) !Final Error 6.5327121490099671E-010 Nfun: 156
986  alpha(1) = 0.140923696754e-01_dp; coef(1) = 0.372819666670e+00_dp
987  alpha(2) = 0.204188098143e-01_dp; coef(2) = 0.184957327860e+01_dp
988  alpha(3) = 0.421384023783e-01_dp; coef(3) = -0.179644496345e+01_dp
989  alpha(4) = 0.103255591497e+00_dp; coef(4) = 0.295269129687e+00_dp
990  alpha(5) = 0.407317552947e+00_dp; coef(5) = -0.363956012755e-02_dp
991  CASE (6) !Final Error 3.5843905621391059E-010 Nfun: 202
992  alpha(1) = 0.774373712240e-02_dp; coef(1) = 0.177912928441e-02_dp
993  alpha(2) = 0.146710572275e-01_dp; coef(2) = 0.473873521097e+00_dp
994  alpha(3) = 0.207400451684e-01_dp; coef(3) = 0.176348848069e+01_dp
995  alpha(4) = 0.420012824724e-01_dp; coef(4) = -0.181118198359e+01_dp
996  alpha(5) = 0.103495646254e+00_dp; coef(5) = 0.293340582373e+00_dp
997  alpha(6) = 0.403606855142e+00_dp; coef(6) = -0.371676924018e-02_dp
998  CASE DEFAULT
999  cpabort("Illegal expansion")
1000  END SELECT
1001  CASE (30) ! 8p
1002  SELECT CASE (n)
1003  CASE (1) ! Final Error 4.9424644896695069E-002 Nfun: 32
1004  alpha(1) = 0.161028140061e-01_dp; coef(1) = 0.100000000000e+01_dp
1005  CASE (2) ! Final Error 2.8975996622193634E-004 Nfun: 56
1006  alpha(1) = 0.214927884597e-01_dp; coef(1) = 0.137340335964e+01_dp
1007  alpha(2) = 0.517288456046e-01_dp; coef(2) = -0.543362689377e+00_dp
1008  CASE (3) ! Final Error 2.4112893364236498E-005 Nfun: 5000
1009  alpha(1) = 0.207032799112e-01_dp; coef(1) = 0.125897435808e+01_dp
1010  alpha(2) = 0.775417675460e-01_dp; coef(2) = -0.175313428477e+01_dp
1011  alpha(3) = 0.853618175731e-01_dp; coef(3) = 0.133222160068e+01_dp
1012  CASE (4) ! Final Error 5.1550181900950065E-009 Nfun: 115
1013  alpha(1) = 0.157817873157e-01_dp; coef(1) = 0.275272236164e+00_dp
1014  alpha(2) = 0.237507657245e-01_dp; coef(2) = 0.113175870878e+01_dp
1015  alpha(3) = 0.546913738102e-01_dp; coef(3) = -0.604838325903e+00_dp
1016  alpha(4) = 0.162719740193e+00_dp; coef(4) = 0.379559818155e-01_dp
1017  CASE (5) ! Final Error 3.3981357727697059E-009 Nfun: 208
1018  alpha(1) = 0.831136251369e-02_dp; coef(1) = 0.120783003696e-02_dp
1019  alpha(2) = 0.162032540236e-01_dp; coef(2) = 0.311803068732e+00_dp
1020  alpha(3) = 0.239700730039e-01_dp; coef(3) = 0.109809634731e+01_dp
1021  alpha(4) = 0.545591646588e-01_dp; coef(4) = -0.608585838680e+00_dp
1022  alpha(5) = 0.163206247987e+00_dp; coef(5) = 0.376432425906e-01_dp
1023  CASE (6) ! Final Error 1.7629542270469756E-009 Nfun: 181
1024  alpha(1) = 0.762583234870e-02_dp; coef(1) = 0.608041238574e-03_dp
1025  alpha(2) = 0.159886043406e-01_dp; coef(2) = 0.290715964586e+00_dp
1026  alpha(3) = 0.238233242498e-01_dp; coef(3) = 0.111572208650e+01_dp
1027  alpha(4) = 0.547475656337e-01_dp; coef(4) = -0.605573011155e+00_dp
1028  alpha(5) = 0.159838909861e+00_dp; coef(5) = 0.381832212541e-01_dp
1029  alpha(6) = 0.303650029843e+00_dp; coef(6) = 0.521829479449e-03_dp
1030  CASE DEFAULT
1031  cpabort("Illegal expansion")
1032  END SELECT
1033  CASE (31) ! 8d
1034  SELECT CASE (n)
1035  CASE (1) ! Final Error 1.1007451787931499E-002 Nfun: 30
1036  alpha(1) = 0.227452786936e-01_dp; coef(1) = 0.100000000000e+01_dp
1037  CASE (2) ! Final Error 2.6261780162051274E-004 Nfun: 59
1038  alpha(1) = 0.246415518724e-01_dp; coef(1) = 0.106888910159e+01_dp
1039  alpha(2) = 0.882423565832e-01_dp; coef(2) = -0.150832991506e+00_dp
1040  CASE (3) ! Final Error 3.1438629715108135E-006 Nfun: 79
1041  alpha(1) = 0.187908325877e-01_dp; coef(1) = 0.345753063788e+00_dp
1042  alpha(2) = 0.294062808451e-01_dp; coef(2) = 0.805900635094e+00_dp
1043  alpha(3) = 0.729972483983e-01_dp; coef(3) = -0.226419150580e+00_dp
1044  CASE (4) ! Final Error 4.6681045251517617E-008 Nfun: 155
1045  alpha(1) = 0.180591659594e-01_dp; coef(1) = 0.276777914435e+00_dp
1046  alpha(2) = 0.284516297282e-01_dp; coef(2) = 0.859179877241e+00_dp
1047  alpha(3) = 0.757835234545e-01_dp; coef(3) = -0.212512286908e+00_dp
1048  alpha(4) = 0.316179197045e+00_dp; coef(4) = 0.290411896524e-02_dp
1049  CASE (5) ! Final Error 2.8592438860997049E-008 Nfun: 157
1050  alpha(1) = 0.788957125965e-02_dp; coef(1) = 0.922033355948e-03_dp
1051  alpha(2) = 0.184048411402e-01_dp; coef(2) = 0.297899483367e+00_dp
1052  alpha(3) = 0.286569642469e-01_dp; coef(3) = 0.838829716148e+00_dp
1053  alpha(4) = 0.755539142959e-01_dp; coef(4) = -0.214060069719e+00_dp
1054  alpha(5) = 0.321295771453e+00_dp; coef(5) = 0.281601399193e-02_dp
1055  CASE (6) ! Final Error 2.5824181237865673E-008 Nfun: 360
1056  alpha(1) = 0.799566301376e-02_dp; coef(1) = 0.989916078242e-03_dp
1057  alpha(2) = 0.184314393623e-01_dp; coef(2) = 0.299806753776e+00_dp
1058  alpha(3) = 0.286793174182e-01_dp; coef(3) = 0.837161648054e+00_dp
1059  alpha(4) = 0.754861483294e-01_dp; coef(4) = -0.214279054211e+00_dp
1060  alpha(5) = 0.347665717476e+00_dp; coef(5) = 0.316665708546e-02_dp
1061  alpha(6) = 0.519145041687e+00_dp; coef(6) = -0.456310557032e-03_dp
1062  CASE DEFAULT
1063  cpabort("Illegal expansion")
1064  END SELECT
1065  CASE (32) ! 8f
1066  SELECT CASE (n)
1067  CASE (1) ! Final Error 2.2576226875590244E-003 Nfun: 34
1068  alpha(1) = 0.294475259826e-01_dp; coef(1) = 0.100000000000e+01_dp
1069  CASE (2) ! Final Error 1.5251988552043017E-003 Nfun: 57
1070  alpha(1) = 0.296782812720e-01_dp; coef(1) = 0.100475463592e+01_dp
1071  alpha(2) = 0.190795493774e+00_dp; coef(2) = -0.287320744182e-01_dp
1072  CASE (3) ! Final Error 1.1028715960481605E-006 Nfun: 81
1073  alpha(1) = 0.213883927368e-01_dp; coef(1) = 0.349292158371e+00_dp
1074  alpha(2) = 0.356767971245e-01_dp; coef(2) = 0.706980758418e+00_dp
1075  alpha(3) = 0.115522086790e+00_dp; coef(3) = -0.624625138479e-01_dp
1076  CASE (4) ! Final Error 2.5905283851379579E-007 Nfun: 114
1077  alpha(1) = 0.135735156650e-01_dp; coef(1) = 0.160565058328e-01_dp
1078  alpha(2) = 0.230188101338e-01_dp; coef(2) = 0.412074616105e+00_dp
1079  alpha(3) = 0.367683495092e-01_dp; coef(3) = 0.631581445296e+00_dp
1080  alpha(4) = 0.113172928529e+00_dp; coef(4) = -0.654897582475e-01_dp
1081  CASE (5) ! Final Error 9.1994127870975717E-009 Nfun: 138
1082  alpha(1) = 0.174175453826e-01_dp; coef(1) = 0.926732388033e-01_dp
1083  alpha(2) = 0.266164388803e-01_dp; coef(2) = 0.530370002863e+00_dp
1084  alpha(3) = 0.402882842937e-01_dp; coef(3) = 0.452897093313e+00_dp
1085  alpha(4) = 0.909981814695e-01_dp; coef(4) = -0.598885399214e-01_dp
1086  alpha(5) = 0.140524344225e+00_dp; coef(5) = -0.220199882869e-01_dp
1087  CASE (6) ! Final Error 9.2777363569496174E-010 Nfun: 201
1088  alpha(1) = 0.171461611966e-01_dp; coef(1) = 0.818763681195e-01_dp
1089  alpha(2) = 0.261005461673e-01_dp; coef(2) = 0.507613187845e+00_dp
1090  alpha(3) = 0.395039423214e-01_dp; coef(3) = 0.481514356460e+00_dp
1091  alpha(4) = 0.991873066686e-01_dp; coef(4) = -0.676983741468e-01_dp
1092  alpha(5) = 0.169263793429e+00_dp; coef(5) = -0.951176902180e-02_dp
1093  alpha(6) = 0.446424281621e+00_dp; coef(6) = 0.287939510863e-03_dp
1094  CASE DEFAULT
1095  cpabort("Illegal expansion")
1096  END SELECT
1097  CASE (33) ! 8g
1098  SELECT CASE (n)
1099  CASE (1) ! Final Error 7.6546829464960719E-003 Nfun: 32
1100  alpha(1) = 0.361922956953e-01_dp; coef(1) = 0.100000000000e+01_dp
1101  CASE (2) ! Final Error 9.1507803362755880E-005 Nfun: 56
1102  alpha(1) = 0.253468957727e-01_dp; coef(1) = 0.432183514630e+00_dp
1103  alpha(2) = 0.457296941015e-01_dp; coef(2) = 0.622891258660e+00_dp
1104  CASE (3) ! Final Error 2.5033245749872535E-005 Nfun: 83
1105  alpha(1) = 0.258871489345e-01_dp; coef(1) = 0.465225762875e+00_dp
1106  alpha(2) = 0.467908293387e-01_dp; coef(2) = 0.592676637235e+00_dp
1107  alpha(3) = 0.235898727433e+00_dp; coef(3) = -0.936999722044e-02_dp
1108  CASE (4) ! Final Error 1.2374131963532875E-007 Nfun: 99
1109  alpha(1) = 0.202912068011e-01_dp; coef(1) = 0.134834556651e+00_dp
1110  alpha(2) = 0.325870891557e-01_dp; coef(2) = 0.568204416951e+00_dp
1111  alpha(3) = 0.529799382791e-01_dp; coef(3) = 0.361768272513e+00_dp
1112  alpha(4) = 0.182951379245e+00_dp; coef(4) = -0.143138058545e-01_dp
1113  CASE (5) ! Final Error 6.1520559757610727E-008 Nfun: 137
1114  alpha(1) = 0.204904098441e-01_dp; coef(1) = 0.143247104144e+00_dp
1115  alpha(2) = 0.329662129320e-01_dp; coef(2) = 0.574577306053e+00_dp
1116  alpha(3) = 0.535480229206e-01_dp; coef(3) = 0.347771773873e+00_dp
1117  alpha(4) = 0.173905195437e+00_dp; coef(4) = -0.146105870157e-01_dp
1118  alpha(5) = 0.411974802698e+00_dp; coef(5) = -0.630478427757e-03_dp
1119  CASE (6) ! Final Error 2.8878899271944647E-010 Nfun: 224
1120  alpha(1) = 0.169892734782e-01_dp; coef(1) = 0.343634181341e-01_dp
1121  alpha(2) = 0.255306653359e-01_dp; coef(2) = 0.297490048232e+00_dp
1122  alpha(3) = 0.380226605577e-01_dp; coef(3) = 0.504330081770e+00_dp
1123  alpha(4) = 0.578237162858e-01_dp; coef(4) = 0.232028681855e+00_dp
1124  alpha(5) = 0.156319297580e+00_dp; coef(5) = -0.158757742665e-01_dp
1125  alpha(6) = 0.303215876261e+00_dp; coef(6) = -0.190549114536e-02_dp
1126  CASE DEFAULT
1127  cpabort("Illegal expansion")
1128  END SELECT
1129  CASE (34) ! 8h
1130  SELECT CASE (n)
1131  CASE (1) ! Final Error 2.0263452932776316E-002 Nfun: 30
1132  alpha(1) = 0.429683678636e-01_dp; coef(1) = 0.100000000000e+01_dp
1133  CASE (2) ! Final Error 3.1675309856771250E-004 Nfun: 55
1134  alpha(1) = 0.313343436418e-01_dp; coef(1) = 0.581445295878e+00_dp
1135  alpha(2) = 0.624854594695e-01_dp; coef(2) = 0.507843999042e+00_dp
1136  CASE (3) ! Final Error 3.9852674413864975E-006 Nfun: 84
1137  alpha(1) = 0.250505193613e-01_dp; coef(1) = 0.249866933077e+00_dp
1138  alpha(2) = 0.433715388861e-01_dp; coef(2) = 0.624281652229e+00_dp
1139  alpha(3) = 0.785922725627e-01_dp; coef(3) = 0.224723740642e+00_dp
1140  CASE (4) ! Final Error 9.6134466009978325E-007 Nfun: 102
1141  alpha(1) = 0.197053704551e-01_dp; coef(1) = 0.587329016952e-01_dp
1142  alpha(2) = 0.311703214507e-01_dp; coef(2) = 0.391556705376e+00_dp
1143  alpha(3) = 0.498252109293e-01_dp; coef(3) = 0.495622127752e+00_dp
1144  alpha(4) = 0.847225051968e-01_dp; coef(4) = 0.153759464550e+00_dp
1145  CASE (5) ! Final Error 3.1387072496613655E-008 Nfun: 171
1146  alpha(1) = 0.209637027387e-01_dp; coef(1) = 0.896162511950e-01_dp
1147  alpha(2) = 0.335031104007e-01_dp; coef(2) = 0.451988472126e+00_dp
1148  alpha(3) = 0.537855393028e-01_dp; coef(3) = 0.445684549220e+00_dp
1149  alpha(4) = 0.904685841856e-01_dp; coef(4) = 0.112975621737e+00_dp
1150  alpha(5) = 0.367009548127e+00_dp; coef(5) = -0.128702498903e-02_dp
1151  CASE (6) ! Final Error 2.3379744806817371E-009 Nfun: 178
1152  alpha(1) = 0.176131589633e-01_dp; coef(1) = 0.228801729726e-01_dp
1153  alpha(2) = 0.265241759564e-01_dp; coef(2) = 0.219935173899e+00_dp
1154  alpha(3) = 0.395682502275e-01_dp; coef(3) = 0.457742042442e+00_dp
1155  alpha(4) = 0.603163601880e-01_dp; coef(4) = 0.322355672010e+00_dp
1156  alpha(5) = 0.962509769419e-01_dp; coef(5) = 0.776110865189e-01_dp
1157  alpha(6) = 0.340456560556e+00_dp; coef(6) = -0.149039074155e-02_dp
1158  CASE DEFAULT
1159  cpabort("Illegal expansion")
1160  END SELECT
1161  CASE (35) ! 8i
1162  SELECT CASE (n)
1163  CASE (1) ! Final Error 3.6610861464450251E-002 Nfun: 28
1164  alpha(1) = 0.497681342869e-01_dp; coef(1) = 0.100000000000e+01_dp
1165  CASE (2) ! Final Error 1.2037998634699676E-003 Nfun: 54
1166  alpha(1) = 0.362582580722e-01_dp; coef(1) = 0.625797636897e+00_dp
1167  alpha(2) = 0.772789743491e-01_dp; coef(2) = 0.493087055190e+00_dp
1168  CASE (3) ! Final Error 4.4138907268287397E-005 Nfun: 84
1169  alpha(1) = 0.295565302253e-01_dp; coef(1) = 0.331648536218e+00_dp
1170  alpha(2) = 0.543650167678e-01_dp; coef(2) = 0.626252487836e+00_dp
1171  alpha(3) = 0.109385279185e+00_dp; coef(3) = 0.180132637952e+00_dp
1172  CASE (4) ! Final Error 1.7565340795222539E-006 Nfun: 109
1173  alpha(1) = 0.253506952420e-01_dp; coef(1) = 0.164411803656e+00_dp
1174  alpha(2) = 0.430745189784e-01_dp; coef(2) = 0.550397809114e+00_dp
1175  alpha(3) = 0.752046515091e-01_dp; coef(3) = 0.366301098603e+00_dp
1176  alpha(4) = 0.146328151358e+00_dp; coef(4) = 0.601407102534e-01_dp
1177  CASE (5) ! Final Error 7.0760998394092667E-008 Nfun: 135
1178  alpha(1) = 0.223631558595e-01_dp; coef(1) = 0.782316855563e-01_dp
1179  alpha(2) = 0.360324076062e-01_dp; coef(2) = 0.405608377951e+00_dp
1180  alpha(3) = 0.582625147882e-01_dp; coef(3) = 0.463320173139e+00_dp
1181  alpha(4) = 0.988379770544e-01_dp; coef(4) = 0.174224918486e+00_dp
1182  alpha(5) = 0.186254974327e+00_dp; coef(5) = 0.204375851962e-01_dp
1183  CASE (6) ! Final Error 2.5812996184981785E-009 Nfun: 154
1184  alpha(1) = 0.200353504400e-01_dp; coef(1) = 0.353572119094e-01_dp
1185  alpha(2) = 0.310058228263e-01_dp; coef(2) = 0.264986349092e+00_dp
1186  alpha(3) = 0.475789622751e-01_dp; coef(3) = 0.459604400295e+00_dp
1187  alpha(4) = 0.747945594816e-01_dp; coef(4) = 0.294520734067e+00_dp
1188  alpha(5) = 0.123608348534e+00_dp; coef(5) = 0.795678135397e-01_dp
1189  alpha(6) = 0.223837832433e+00_dp; coef(6) = 0.788911126553e-02_dp
1190  CASE DEFAULT
1191  cpabort("Illegal expansion")
1192  END SELECT
1193  CASE (36) ! 8k
1194  SELECT CASE (n)
1195  CASE (1) ! Final Error 5.4828647243574391E-002 Nfun: 31
1196  alpha(1) = 0.565862527158e-01_dp; coef(1) = 0.100000000000e+01_dp
1197  CASE (2) ! Final Error 2.6585281818616302E-003 Nfun: 58
1198  alpha(1) = 0.409621413283e-01_dp; coef(1) = 0.643341930303e+00_dp
1199  alpha(2) = 0.905906355164e-01_dp; coef(2) = 0.500650234401e+00_dp
1200  CASE (3) ! Final Error 1.4615614325030890E-004 Nfun: 79
1201  alpha(1) = 0.333174897003e-01_dp; coef(1) = 0.362014818487e+00_dp
1202  alpha(2) = 0.632575769483e-01_dp; coef(2) = 0.622856136324e+00_dp
1203  alpha(3) = 0.133092573863e+00_dp; coef(3) = 0.187857098375e+00_dp
1204  CASE (4) ! Final Error 9.1612612234115431E-006 Nfun: 101
1205  alpha(1) = 0.286033556743e-01_dp; coef(1) = 0.194503877864e+00_dp
1206  alpha(2) = 0.500739500873e-01_dp; coef(2) = 0.565008796654e+00_dp
1207  alpha(3) = 0.906868771708e-01_dp; coef(3) = 0.356072167996e+00_dp
1208  alpha(4) = 0.187014077875e+00_dp; coef(4) = 0.631401639920e-01_dp
1209  CASE (5) ! Final Error 6.4892919304782026E-007 Nfun: 129
1210  alpha(1) = 0.253426041474e-01_dp; coef(1) = 0.103171589032e+00_dp
1211  alpha(2) = 0.420679943919e-01_dp; coef(2) = 0.444461963838e+00_dp
1212  alpha(3) = 0.704104195426e-01_dp; coef(3) = 0.450607242799e+00_dp
1213  alpha(4) = 0.125087213598e+00_dp; coef(4) = 0.161443127250e+00_dp
1214  alpha(5) = 0.255297703738e+00_dp; coef(5) = 0.203951623802e-01_dp
1215  CASE (6) ! Final Error 5.1319749783118596E-008 Nfun: 167
1216  alpha(1) = 0.229249907854e-01_dp; coef(1) = 0.547921797808e-01_dp
1217  alpha(2) = 0.366159972070e-01_dp; coef(2) = 0.324017832257e+00_dp
1218  alpha(3) = 0.582200416027e-01_dp; coef(3) = 0.468159342618e+00_dp
1219  alpha(4) = 0.956611769853e-01_dp; coef(4) = 0.261784418007e+00_dp
1220  alpha(5) = 0.168269053498e+00_dp; coef(5) = 0.651261040640e-01_dp
1221  alpha(6) = 0.341392440896e+00_dp; coef(6) = 0.652958748406e-02_dp
1222  CASE DEFAULT
1223  cpabort("Illegal expansion")
1224  END SELECT
1225  CASE (37) ! 9s
1226  SELECT CASE (n)
1227  CASE (1) ! Final Error 0.18725174229991048 Nfun: 27
1228  alpha(1) = 0.769349917851e-02_dp; coef(1) = 0.100000000000e+01_dp
1229  CASE (2) ! Final Error 5.4066663410257121E-003 Nfun: 5000
1230  alpha(1) = 0.189568723452e-01_dp; coef(1) = 0.112741628118e+02_dp
1231  alpha(2) = 0.211773359716e-01_dp; coef(2) = -0.106026364073e+02_dp
1232  CASE (3) ! Final Error 5.7494822049974914E-006 Nfun: 5000
1233  alpha(1) = 0.156765999362e-01_dp; coef(1) = 0.217812259686e+01_dp
1234  alpha(2) = 0.452235262760e-01_dp; coef(2) = -0.775211723209e+01_dp
1235  alpha(3) = 0.501515376761e-01_dp; coef(3) = 0.627207417672e+01_dp
1236  CASE (4) ! Final Error 5.3790535541331508E-006 Nfun: 138
1237  alpha(1) = 0.456007702938e-02_dp; coef(1) = 0.273356915234e-02_dp
1238  alpha(2) = 0.157626429250e-01_dp; coef(2) = 0.219752378246e+01_dp
1239  alpha(3) = 0.439949979621e-01_dp; coef(3) = -0.553333931604e+01_dp
1240  alpha(4) = 0.513218824088e-01_dp; coef(4) = 0.403137965730e+01_dp
1241  CASE (5) ! Final Error 1.1499532903691545E-007 Nfun: 5000
1242  alpha(1) = 0.145726040912e-01_dp; coef(1) = 0.144719347822e+01_dp
1243  alpha(2) = 0.254992984481e-01_dp; coef(2) = 0.798252833958e+01_dp
1244  alpha(3) = 0.281130573683e-01_dp; coef(3) = -0.912426799710e+01_dp
1245  alpha(4) = 0.864957612715e-01_dp; coef(4) = 0.480287729936e+00_dp
1246  alpha(5) = 0.139046050110e+00_dp; coef(5) = -0.883281830654e-01_dp
1247  CASE (6) ! Final Error 5.3905318209146458E-008 Nfun: 5000
1248  alpha(1) = 0.145726040912e-01_dp; coef(1) = 0.144495498475e+01_dp
1249  alpha(2) = 0.254992984481e-01_dp; coef(2) = 0.801876742489e+01_dp
1250  alpha(3) = 0.281130573683e-01_dp; coef(3) = -0.916277091786e+01_dp
1251  alpha(4) = 0.854957612715e-01_dp; coef(4) = 0.483824740433e+00_dp
1252  alpha(5) = 0.133046050110e+00_dp; coef(5) = -0.854674447612e-01_dp
1253  alpha(6) = 0.338046050110e+00_dp; coef(6) = -0.199498664467e-02_dp
1254  CASE DEFAULT
1255  cpabort("Illegal expansion")
1256  END SELECT
1257  CASE (38) ! 9p
1258  SELECT CASE (n)
1259  CASE (1) ! Final Error 6.6567424680416876E-002 Nfun: 27
1260  alpha(1) = 0.129537478531e-01_dp; coef(1) = 0.100000000000e+01_dp
1261  CASE (2) ! Final Error 5.7874505043797875E-004 Nfun: 59
1262  alpha(1) = 0.192770197819e-01_dp; coef(1) = 0.175728933087e+01_dp
1263  alpha(2) = 0.352243700375e-01_dp; coef(2) = -0.954147437837e+00_dp
1264  CASE (3) ! Final Error 1.0318638513195921E-005 Nfun: 81
1265  alpha(1) = 0.178673196113e-01_dp; coef(1) = 0.139343045871e+01_dp
1266  alpha(2) = 0.527645536481e-01_dp; coef(2) = -0.991286262027e+00_dp
1267  alpha(3) = 0.738583901124e-01_dp; coef(3) = 0.413150119926e+00_dp
1268  CASE (4) ! Final Error 4.8420569775942113E-008 Nfun: 110
1269  alpha(1) = 0.136234961681e-01_dp; coef(1) = 0.242173247853e+00_dp
1270  alpha(2) = 0.200005112607e-01_dp; coef(2) = 0.132452980029e+01_dp
1271  alpha(3) = 0.427996048691e-01_dp; coef(3) = -0.849105094814e+00_dp
1272  alpha(4) = 0.996245179618e-01_dp; coef(4) = 0.990043491665e-01_dp
1273  CASE (5) ! Final Error 4.2303451852632179E-009 Nfun: 155
1274  alpha(1) = 0.140237921640e-01_dp; coef(1) = 0.300921484527e+00_dp
1275  alpha(2) = 0.203711629454e-01_dp; coef(2) = 0.129026895819e+01_dp
1276  alpha(3) = 0.421355382404e-01_dp; coef(3) = -0.864335601306e+00_dp
1277  alpha(4) = 0.103998185340e+00_dp; coef(4) = 0.905676566706e-01_dp
1278  alpha(5) = 0.296838493801e+00_dp; coef(5) = -0.921081091161e-03_dp
1279  CASE (6) ! Final Error 7.8384676527321062E-010 Nfun: 209
1280  alpha(1) = 0.137404800610e-01_dp; coef(1) = 0.256851266967e+00_dp
1281  alpha(2) = 0.200717709084e-01_dp; coef(2) = 0.131145904095e+01_dp
1282  alpha(3) = 0.430180557283e-01_dp; coef(3) = -0.867675787268e+00_dp
1283  alpha(4) = 0.725488993672e-01_dp; coef(4) = 0.503842041627e-01_dp
1284  alpha(5) = 0.110730465365e+00_dp; coef(5) = 0.665510025893e-01_dp
1285  alpha(6) = 0.312803980774e+00_dp; coef(6) = -0.107397924374e-02_dp
1286  CASE DEFAULT
1287  cpabort("Illegal expansion")
1288  END SELECT
1289  CASE (39) ! 9d
1290  SELECT CASE (n)
1291  CASE (1) ! Final Error 1.9446423107279065E-002 Nfun: 29
1292  alpha(1) = 0.182773605707e-01_dp; coef(1) = 0.100000000000e+01_dp
1293  CASE (2) ! Final Error 1.7827653387159081E-004 Nfun: 60
1294  alpha(1) = 0.208881247198e-01_dp; coef(1) = 0.114298696342e+01_dp
1295  alpha(2) = 0.580996673168e-01_dp; coef(2) = -0.250564466849e+00_dp
1296  CASE (3) ! Final Error 1.8158482513186414E-005 Nfun: 5000
1297  alpha(1) = 0.187491333354e-01_dp; coef(1) = 0.799553035255e+00_dp
1298  alpha(2) = 0.366808493267e-01_dp; coef(2) = 0.203831143189e+01_dp
1299  alpha(3) = 0.412043605803e-01_dp; coef(3) = -0.194036514672e+01_dp
1300  CASE (4) ! Final Error 8.8698213218663113E-009 Nfun: 112
1301  alpha(1) = 0.156726689461e-01_dp; coef(1) = 0.268520959785e+00_dp
1302  alpha(2) = 0.236479821892e-01_dp; coef(2) = 0.947834833544e+00_dp
1303  alpha(3) = 0.548782222741e-01_dp; coef(3) = -0.328498127965e+00_dp
1304  alpha(4) = 0.160594602797e+00_dp; coef(4) = 0.123971623459e-01_dp
1305  CASE (5) ! Final Error 1.5829011434931317E-009 Nfun: 131
1306  alpha(1) = 0.888001143555e-02_dp; coef(1) = 0.206436961917e-02_dp
1307  alpha(2) = 0.161772821811e-01_dp; coef(2) = 0.308460403880e+00_dp
1308  alpha(3) = 0.239306136185e-01_dp; coef(3) = 0.910003374354e+00_dp
1309  alpha(4) = 0.546247989358e-01_dp; coef(4) = -0.332279687588e+00_dp
1310  alpha(5) = 0.162395488787e+00_dp; coef(5) = 0.120409054874e-01_dp
1311  CASE (6) ! Final Error 1.5047603163509393E-009 Nfun: 197
1312  alpha(1) = 0.870001973021e-02_dp; coef(1) = 0.179237366982e-02_dp
1313  alpha(2) = 0.161294730998e-01_dp; coef(2) = 0.304341866264e+00_dp
1314  alpha(3) = 0.238974541743e-01_dp; coef(3) = 0.913709005226e+00_dp
1315  alpha(4) = 0.546831680853e-01_dp; coef(4) = -0.331785002293e+00_dp
1316  alpha(5) = 0.159962733647e+00_dp; coef(5) = 0.120202087140e-01_dp
1317  alpha(6) = 0.251779315045e+00_dp; coef(6) = 0.214722618963e-03_dp
1318  CASE DEFAULT
1319  cpabort("Illegal expansion")
1320  END SELECT
1321  CASE (40) ! 9f
1322  SELECT CASE (n)
1323  CASE (1) ! Final Error 3.5866854898298772E-003 Nfun: 30
1324  alpha(1) = 0.236451214456e-01_dp; coef(1) = 0.100000000000e+01_dp
1325  CASE (2) ! Final Error 5.7884916918893303E-004 Nfun: 56
1326  alpha(1) = 0.243065324818e-01_dp; coef(1) = 0.102101453863e+01_dp
1327  alpha(2) = 0.101415832337e+00_dp; coef(2) = -0.663738453708e-01_dp
1328  CASE (3) ! Final Error 5.0962693998179986E-007 Nfun: 82
1329  alpha(1) = 0.181242665872e-01_dp; coef(1) = 0.318224500768e+00_dp
1330  alpha(2) = 0.285618680076e-01_dp; coef(2) = 0.765670747468e+00_dp
1331  alpha(3) = 0.749787638189e-01_dp; coef(3) = -0.118327893498e+00_dp
1332  CASE (4) ! Final Error 3.6966872118959770E-007 Nfun: 5000
1333  alpha(1) = 0.179393655766e-01_dp; coef(1) = 0.299539260646e+00_dp
1334  alpha(2) = 0.282203526140e-01_dp; coef(2) = 0.775036811710e+00_dp
1335  alpha(3) = 0.627633883519e-01_dp; coef(3) = 0.110203506108e+00_dp
1336  alpha(4) = 0.701650018606e-01_dp; coef(4) = -0.219105186325e+00_dp
1337  CASE (5) ! Final Error 2.8785715144863389E-008 Nfun: 208
1338  alpha(1) = 0.112002739189e-01_dp; coef(1) = 0.783936105666e-02_dp
1339  alpha(2) = 0.189972972767e-01_dp; coef(2) = 0.362667355976e+00_dp
1340  alpha(3) = 0.290110276248e-01_dp; coef(3) = 0.714799764594e+00_dp
1341  alpha(4) = 0.750038510116e-01_dp; coef(4) = -0.119828548388e+00_dp
1342  alpha(5) = 0.364343520874e+00_dp; coef(5) = 0.632058496643e-03_dp
1343  CASE (6) ! Final Error 2.7361617638277380E-008 Nfun: 5000
1344  alpha(1) = 0.747151007821e-02_dp; coef(1) = -0.508489048126e-02_dp
1345  alpha(2) = 0.834341100476e-02_dp; coef(2) = 0.919759286561e-02_dp
1346  alpha(3) = 0.188388804576e-01_dp; coef(3) = 0.359513481163e+00_dp
1347  alpha(4) = 0.289596243605e-01_dp; coef(4) = 0.721522410714e+00_dp
1348  alpha(5) = 0.750304334833e-01_dp; coef(5) = -0.119686679826e+00_dp
1349  alpha(6) = 0.363852001112e+00_dp; coef(6) = 0.634389826897e-03_dp
1350  CASE DEFAULT
1351  cpabort("Illegal expansion")
1352  END SELECT
1353  CASE (41) ! 9g
1354  SELECT CASE (n)
1355  CASE (1) ! Final Error 3.2311360041026305E-003 Nfun: 28
1356  alpha(1) = 0.290448768988e-01_dp; coef(1) = 0.100000000000e+01_dp
1357  CASE (2) ! Final Error 4.0309036684949007E-004 Nfun: 58
1358  alpha(1) = 0.184555219268e-01_dp; coef(1) = 0.224411382739e+00_dp
1359  alpha(2) = 0.323633375144e-01_dp; coef(2) = 0.810028895258e+00_dp
1360  CASE (3) ! Final Error 3.7960899590405717E-006 Nfun: 85
1361  alpha(1) = 0.211235010765e-01_dp; coef(1) = 0.390218406191e+00_dp
1362  alpha(2) = 0.353165989409e-01_dp; coef(2) = 0.659927541501e+00_dp
1363  alpha(3) = 0.118631219816e+00_dp; coef(3) = -0.300201339669e-01_dp
1364  CASE (4) ! Final Error 1.0936530059346694E-007 Nfun: 115
1365  alpha(1) = 0.159350384599e-01_dp; coef(1) = 0.627750934903e-01_dp
1366  alpha(2) = 0.244502567718e-01_dp; coef(2) = 0.492305494010e+00_dp
1367  alpha(3) = 0.377511852441e-01_dp; coef(3) = 0.501102410850e+00_dp
1368  alpha(4) = 0.110460493417e+00_dp; coef(4) = -0.352406429893e-01_dp
1369  CASE (5) ! Final Error 1.0707199282755653E-007 Nfun: 5000
1370  alpha(1) = 0.128314035490e-01_dp; coef(1) = -0.246201451659e-01_dp
1371  alpha(2) = 0.141795688822e-01_dp; coef(2) = 0.707044826121e-01_dp
1372  alpha(3) = 0.241033889047e-01_dp; coef(3) = 0.498271439917e+00_dp
1373  alpha(4) = 0.376170364805e-01_dp; coef(4) = 0.511689743479e+00_dp
1374  alpha(5) = 0.110592915547e+00_dp; coef(5) = -0.351198855531e-01_dp
1375  CASE (6) ! Final Error 4.3275267813669416E-009 Nfun: 174
1376  alpha(1) = 0.169601718642e-01_dp; coef(1) = 0.992638967613e-01_dp
1377  alpha(2) = 0.258271395411e-01_dp; coef(2) = 0.532122570919e+00_dp
1378  alpha(3) = 0.392098811035e-01_dp; coef(3) = 0.429410181833e+00_dp
1379  alpha(4) = 0.100427254790e+00_dp; coef(4) = -0.364948541963e-01_dp
1380  alpha(5) = 0.170035053051e+00_dp; coef(5) = -0.351897199401e-02_dp
1381  alpha(6) = 0.793628524125e+00_dp; coef(6) = 0.366533419657e-04_dp
1382  CASE DEFAULT
1383  cpabort("Illegal expansion")
1384  END SELECT
1385  CASE (42) ! 9h
1386  SELECT CASE (n)
1387  CASE (1) ! Final Error 1.1167176664406142E-002 Nfun: 28
1388  alpha(1) = 0.344685478967e-01_dp; coef(1) = 0.100000000000e+01_dp
1389  CASE (2) ! Final Error 6.8510386961317948E-005 Nfun: 58
1390  alpha(1) = 0.251457484930e-01_dp; coef(1) = 0.503639183505e+00_dp
1391  alpha(2) = 0.454325437047e-01_dp; coef(2) = 0.563469443918e+00_dp
1392  CASE (3) ! Final Error 1.8408975835715324E-005 Nfun: 77
1393  alpha(1) = 0.178507120540e-01_dp; coef(1) = 0.843155675708e-01_dp
1394  alpha(2) = 0.290680331860e-01_dp; coef(2) = 0.562740517373e+00_dp
1395  alpha(3) = 0.486416415762e-01_dp; coef(3) = 0.423883783920e+00_dp
1396  CASE (4) ! Final Error 2.1966773844361853E-007 Nfun: 114
1397  alpha(1) = 0.200910816379e-01_dp; coef(1) = 0.170082883593e+00_dp
1398  alpha(2) = 0.322821386101e-01_dp; coef(2) = 0.596685776818e+00_dp
1399  alpha(3) = 0.526413846701e-01_dp; coef(3) = 0.307378666817e+00_dp
1400  alpha(4) = 0.184393487575e+00_dp; coef(4) = -0.620858825903e-02_dp
1401  CASE (5) ! Final Error 1.9557704344919102E-008 Nfun: 137
1402  alpha(1) = 0.159683939401e-01_dp; coef(1) = 0.297824322771e-01_dp
1403  alpha(2) = 0.239574844043e-01_dp; coef(2) = 0.293299673556e+00_dp
1404  alpha(3) = 0.358631388520e-01_dp; coef(3) = 0.523064519812e+00_dp
1405  alpha(4) = 0.554715180474e-01_dp; coef(4) = 0.229020307265e+00_dp
1406  alpha(5) = 0.174061705184e+00_dp; coef(5) = -0.705759779206e-02_dp
1407  CASE (6) ! Final Error 6.9780936584606934E-010 Nfun: 185
1408  alpha(1) = 0.168559281324e-01_dp; coef(1) = 0.469638749404e-01_dp
1409  alpha(2) = 0.253308929084e-01_dp; coef(2) = 0.346139318258e+00_dp
1410  alpha(3) = 0.377673118695e-01_dp; coef(3) = 0.495506766374e+00_dp
1411  alpha(4) = 0.575806728406e-01_dp; coef(4) = 0.187620357184e+00_dp
1412  alpha(5) = 0.157214165657e+00_dp; coef(5) = -0.756380602750e-02_dp
1413  alpha(6) = 0.306486717171e+00_dp; coef(6) = -0.623803960659e-03_dp
1414  CASE DEFAULT
1415  cpabort("Illegal expansion")
1416  END SELECT
1417  CASE (43) ! 9i
1418  SELECT CASE (n)
1419  CASE (1) ! Final Error 2.3689235998586300E-002 Nfun: 31
1420  alpha(1) = 0.399105521873e-01_dp; coef(1) = 0.100000000000e+01_dp
1421  CASE (2) ! Final Error 4.5496038034653630E-004 Nfun: 55
1422  alpha(1) = 0.295580534767e-01_dp; coef(1) = 0.593981286347e+00_dp
1423  alpha(2) = 0.578889901228e-01_dp; coef(2) = 0.502956913677e+00_dp
1424  CASE (3) ! Final Error 7.5259707621455618E-006 Nfun: 81
1425  alpha(1) = 0.240893745271e-01_dp; coef(1) = 0.275981205704e+00_dp
1426  alpha(2) = 0.413540745940e-01_dp; coef(2) = 0.630778447691e+00_dp
1427  alpha(3) = 0.748077719001e-01_dp; coef(3) = 0.201877111693e+00_dp
1428  CASE (4) ! Final Error 1.8243439536824724E-007 Nfun: 102
1429  alpha(1) = 0.201737742424e-01_dp; coef(1) = 0.100332915029e+00_dp
1430  alpha(2) = 0.319785024939e-01_dp; coef(2) = 0.475110362981e+00_dp
1431  alpha(3) = 0.510717423884e-01_dp; coef(3) = 0.435843680539e+00_dp
1432  alpha(4) = 0.862948975252e-01_dp; coef(4) = 0.986301945129e-01_dp
1433  CASE (5) ! Final Error 8.8678959953014669E-008 Nfun: 132
1434  alpha(1) = 0.203495702186e-01_dp; coef(1) = 0.106257112776e+00_dp
1435  alpha(2) = 0.323489564862e-01_dp; coef(2) = 0.485290988284e+00_dp
1436  alpha(3) = 0.518116731159e-01_dp; coef(3) = 0.426725886325e+00_dp
1437  alpha(4) = 0.876363333272e-01_dp; coef(4) = 0.917412903436e-01_dp
1438  alpha(5) = 0.429175342128e+00_dp; coef(5) = -0.343597906434e-03_dp
1439  CASE (6) ! Final Error 9.8620400734716895E-010 Nfun: 163
1440  alpha(1) = 0.176126553735e-01_dp; coef(1) = 0.356142042204e-01_dp
1441  alpha(2) = 0.265571556005e-01_dp; coef(2) = 0.280406572602e+00_dp
1442  alpha(3) = 0.396805511195e-01_dp; coef(3) = 0.475897619059e+00_dp
1443  alpha(4) = 0.605783936792e-01_dp; coef(4) = 0.268114480926e+00_dp
1444  alpha(5) = 0.966879484399e-01_dp; coef(5) = 0.502715249385e-01_dp
1445  alpha(6) = 0.333829877064e+00_dp; coef(6) = -0.541522750889e-03_dp
1446  CASE DEFAULT
1447  cpabort("Illegal expansion")
1448  END SELECT
1449  CASE (44) ! 9k
1450  SELECT CASE (n)
1451  CASE (1) ! Final Error 3.8748038276702701E-002 Nfun: 30
1452  alpha(1) = 0.453669165294e-01_dp; coef(1) = 0.100000000000e+01_dp
1453  CASE (2) ! Final Error 1.3169626327722561E-003 Nfun: 59
1454  alpha(1) = 0.334895210540e-01_dp; coef(1) = 0.626118257597e+00_dp
1455  alpha(2) = 0.689848257957e-01_dp; coef(2) = 0.496677586083e+00_dp
1456  CASE (3) ! Final Error 4.9719370870615620E-005 Nfun: 75
1457  alpha(1) = 0.275115841886e-01_dp; coef(1) = 0.332044884932e+00_dp
1458  alpha(2) = 0.493456345687e-01_dp; coef(2) = 0.629036646023e+00_dp
1459  alpha(3) = 0.962703662345e-01_dp; coef(3) = 0.181940947342e+00_dp
1460  CASE (4) ! Final Error 2.0711119399496880E-006 Nfun: 111
1461  alpha(1) = 0.237393163999e-01_dp; coef(1) = 0.165166797322e+00_dp
1462  alpha(2) = 0.395303853809e-01_dp; coef(2) = 0.553244937874e+00_dp
1463  alpha(3) = 0.674713019152e-01_dp; coef(3) = 0.368187388808e+00_dp
1464  alpha(4) = 0.127917815446e+00_dp; coef(4) = 0.598886690687e-01_dp
1465  CASE (5) ! Final Error 9.1917908173755336E-008 Nfun: 139
1466  alpha(1) = 0.210689085098e-01_dp; coef(1) = 0.796318173638e-01_dp
1467  alpha(2) = 0.333936927595e-01_dp; coef(2) = 0.410598293202e+00_dp
1468  alpha(3) = 0.530601295988e-01_dp; coef(3) = 0.465704656520e+00_dp
1469  alpha(4) = 0.883303285687e-01_dp; coef(4) = 0.171826635928e+00_dp
1470  alpha(5) = 0.163567598229e+00_dp; coef(5) = 0.193597808880e-01_dp
1471  CASE (6) ! Final Error 4.0797716316376409E-009 Nfun: 176
1472  alpha(1) = 0.190356002937e-01_dp; coef(1) = 0.375463358934e-01_dp
1473  alpha(2) = 0.290884695505e-01_dp; coef(2) = 0.275392194343e+00_dp
1474  alpha(3) = 0.440695090027e-01_dp; coef(3) = 0.466380998480e+00_dp
1475  alpha(4) = 0.683849761340e-01_dp; coef(4) = 0.288141727085e+00_dp
1476  alpha(5) = 0.111687327365e+00_dp; coef(5) = 0.732462424004e-01_dp
1477  alpha(6) = 0.201494488599e+00_dp; coef(6) = 0.653481769685e-02_dp
1478  CASE DEFAULT
1479  cpabort("Illegal expansion")
1480  END SELECT
1481  CASE (45) ! 9l
1482  SELECT CASE (n)
1483  CASE (1) ! Final Error 5.5152499658008169E-002 Nfun: 28
1484  alpha(1) = 0.508347257404e-01_dp; coef(1) = 0.100000000000e+01_dp
1485  CASE (2) ! Final Error 2.6242963416316378E-003 Nfun: 54
1486  alpha(1) = 0.373073954899e-01_dp; coef(1) = 0.640672393832e+00_dp
1487  alpha(2) = 0.791555644687e-01_dp; coef(2) = 0.504374727065e+00_dp
1488  CASE (3) ! Final Error 1.3939440085208865E-004 Nfun: 81
1489  alpha(1) = 0.305676686410e-01_dp; coef(1) = 0.357021646712e+00_dp
1490  alpha(2) = 0.562394587234e-01_dp; coef(2) = 0.626392745228e+00_dp
1491  alpha(3) = 0.113548661618e+00_dp; coef(3) = 0.190385558084e+00_dp
1492  CASE (4) ! Final Error 8.3561457435710196E-006 Nfun: 106
1493  alpha(1) = 0.263657375595e-01_dp; coef(1) = 0.189266601464e+00_dp
1494  alpha(2) = 0.449557719142e-01_dp; coef(2) = 0.564151044943e+00_dp
1495  alpha(3) = 0.789244640149e-01_dp; coef(3) = 0.362243128056e+00_dp
1496  alpha(4) = 0.156137313529e+00_dp; coef(4) = 0.640470311719e-01_dp
1497  CASE (5) ! Final Error 5.6219615807151513E-007 Nfun: 136
1498  alpha(1) = 0.234378071768e-01_dp; coef(1) = 0.988329543303e-01_dp
1499  alpha(2) = 0.380161165399e-01_dp; coef(2) = 0.439153630304e+00_dp
1500  alpha(3) = 0.619990036683e-01_dp; coef(3) = 0.456902356995e+00_dp
1501  alpha(4) = 0.106750312347e+00_dp; coef(4) = 0.165539804648e+00_dp
1502  alpha(5) = 0.208942371572e+00_dp; coef(5) = 0.205854955241e-01_dp
1503  CASE (6) ! Final Error 4.2032549218973259E-008 Nfun: 179
1504  alpha(1) = 0.212582275797e-01_dp; coef(1) = 0.516510174658e-01_dp
1505  alpha(2) = 0.332541608621e-01_dp; coef(2) = 0.316300050287e+00_dp
1506  alpha(3) = 0.516918539766e-01_dp; coef(3) = 0.471298406512e+00_dp
1507  alpha(4) = 0.827531017668e-01_dp; coef(4) = 0.268695845454e+00_dp
1508  alpha(5) = 0.141048916908e+00_dp; coef(5) = 0.668686375578e-01_dp
1509  alpha(6) = 0.274360292511e+00_dp; coef(6) = 0.651128382051e-02_dp
1510  CASE DEFAULT
1511  cpabort("Illegal expansion")
1512  END SELECT
1513 
1514  CASE DEFAULT
1515  cpabort("Illegal STO")
1516  END SELECT
1517  ! scaling: a = zeta^2 * a
1518  alpha(1:n) = zeta**2*alpha(1:n)
1519 
1520  END SUBROUTINE get_sto_ng
1521 
1522 END MODULE sto_ng
1523 
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
sto_ng
Definition: sto_ng.F:13
sto_ng::get_sto_ng
subroutine, public get_sto_ng(zeta, n, nq, lq, alpha, coef)
return STO-NG parameters; INPUT: zeta (Slater exponent) n (Expansion length) nq (principle quantum nu...
Definition: sto_ng.F:54