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Searched refs:exponent_ket (Results 1 – 25 of 59) sorted by relevance

123

/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/carmom/
H A Dcarmom_hbra.F9047 real(REALK), intent(in) :: exponent_ket local
100 hbra_pints(1) = scal_const*(-exponent_ket-exponent_ket)**order_elec &
105 hbra_pints(1) = scal_const*(-exponent_ket-exponent_ket)**order_elec &
108 half_recip_nup = -exponent_ket*recip_total_expnt
120 hbra_pints(1) = scal_const*(-exponent_ket-exponent_ket)**order_elec &
123 half_recip_nup = -exponent_ket*recip_total_expnt
186 hbra_pints(1) = scal_const*(-exponent_ket-exponent_ket)**order_elec &
201 zero_pint = scal_const*(-exponent_ket-exponent_ket)**order_elec &
225 zero_pint = scal_const*(-exponent_ket-exponent_ket)**order_elec &
303 tmp_ints(1) = scal_const*(-exponent_ket-exponent_ket)**order_elec &
[all …]
H A Dlsgto_zero_carmom.F9054 num_prim_ket, exponent_ket, & argument
72 real(8), intent(in) :: exponent_ket(num_prim_ket) local
116 num_prim_ket, exponent_ket, &
133 num_prim_ket, exponent_ket, &
145 num_prim_ket, exponent_ket, &
155 num_prim_ket, exponent_ket, &
170 num_prim_ket, exponent_ket, &
181 num_prim_ket, exponent_ket, &
222 num_prim_ket, exponent_ket, & argument
238 real(8), intent(in) :: exponent_ket(num_prim_ket) local
H A Dlcgto_zero_carmom.F9077 real(8), intent(in) :: exponent_ket(num_prim_ket) local
121 num_prim_ket, exponent_ket, &
138 num_prim_ket, exponent_ket, &
150 num_prim_ket, exponent_ket, &
160 num_prim_ket, exponent_ket, &
175 num_prim_ket, exponent_ket, &
228 num_prim_ket, exponent_ket, & argument
245 real(8), intent(in) :: exponent_ket(num_prim_ket)
300 num_prim_ket, exponent_ket, &
344 num_prim_ket, exponent_ket, & argument
[all …]
H A Dcontr_sgto_carmom.F9063 exponent_ket, num_contr_ket, contr_coef_ket, & argument
81 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
169 num_prim_ket, exponent_ket, num_contr_ket, &
181 exponent_ket, num_contr_ket, contr_coef_ket, &
210 exponent_ket, num_contr_ket, contr_coef_ket, &
228 exponent_ket, num_contr_ket, contr_coef_ket, &
273 exponent_ket, num_contr_ket, contr_coef_ket, &
346 exponent_ket, num_contr_ket, contr_coef_ket, & argument
362 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
505 scal_geo_ket = (exponent_ket(jprim)+exponent_ket(jprim))**order_geo_ket
[all …]
H A Dprim_hgto_carmom.F9050 orders_hgto_ket, coord_ket, exponent_ket, & argument
61 real(REALK), intent(in) :: exponent_ket local
129 coord_ket, exponent_ket, order_elec, &
156 orders_hket_zero, exponent_ket, &
163 orders_hgto_ket, coord_ket, exponent_ket, &
182 orders_hket_elec, coord_ket, exponent_ket, &
H A Dcontr_cgto_carmom.F9063 exponent_ket, num_contr_ket, contr_coef_ket, & argument
81 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
170 num_prim_ket, exponent_ket, num_contr_ket, &
182 exponent_ket, num_contr_ket, contr_coef_ket, &
211 exponent_ket, num_contr_ket, contr_coef_ket, &
229 exponent_ket, num_contr_ket, contr_coef_ket, &
274 exponent_ket, num_contr_ket, contr_coef_ket, &
347 exponent_ket, num_contr_ket, contr_coef_ket, & argument
363 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
500 orders_hgto_ket, coord_ket, exponent_ket(jprim), &
[all …]
H A Dcontr_csgto_carmom.F9065 exponent_ket, num_contr_ket, contr_coef_ket, & argument
83 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
171 num_prim_ket, exponent_ket, num_contr_ket, &
183 exponent_ket, num_contr_ket, contr_coef_ket, &
212 exponent_ket, num_contr_ket, contr_coef_ket, &
230 exponent_ket, num_contr_ket, contr_coef_ket, &
275 exponent_ket, num_contr_ket, contr_coef_ket, &
349 exponent_ket, num_contr_ket, contr_coef_ket, & argument
365 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
508 orders_hgto_ket, coord_ket, exponent_ket(jprim), &
[all …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/delta/
H A Ddelta_geom.F9047 real(REALK), intent(in) :: exponent_ket local
91 neg_total_expnt = -(exponent_bra+exponent_ket)
93 neg_reduced_expnt = exponent_bra*exponent_ket*recip_total_expnt
112 geo_pot_pints(1) = scal_const*(-exponent_ket-exponent_ket)**order_elec &
117 geo_pot_pints(1) = scal_const*(-exponent_ket-exponent_ket)**order_elec &
127 geo_pot_pints(1) = scal_const*(-exponent_ket-exponent_ket)**order_elec &
190 geo_pot_pints(1) = scal_const*(-exponent_ket-exponent_ket)**order_elec &
199 zero_pint = scal_const*(-exponent_ket-exponent_ket)**order_elec &
219 zero_pint = scal_const*(-exponent_ket-exponent_ket)**order_elec &
295 tmp_ints(1) = scal_const*(-exponent_ket-exponent_ket)**order_elec &
[all …]
H A Dcontr_sgto_delta.F9066 exponent_ket, num_contr_ket, contr_coef_ket, & argument
86 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
183 num_prim_ket, exponent_ket, num_contr_ket, &
202 exponent_ket, num_contr_ket, contr_coef_ket, &
337 exponent_ket, num_contr_ket, contr_coef_ket, & argument
353 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
503 scal_geo_ket = (exponent_ket(jprim)+exponent_ket(jprim))**order_geo_ket
507 orders_hgto_ket, coord_ket, exponent_ket(jprim), &
556 scal_geo_ket = (exponent_ket(jprim)+exponent_ket(jprim))**order_geo_ket
560 orders_hgto_ket, coord_ket, exponent_ket(jprim), &
[all …]
H A Dprim_hgto_delta.F9054 orders_hgto_ket, coord_ket, exponent_ket, & argument
66 real(REALK), intent(in) :: exponent_ket local
156 call delta_geom(coord_bra, exponent_bra, coord_ket, exponent_ket, &
180 coord_ket, exponent_ket, delta_origin, dim_hgto_bra, &
202 coord_ket, exponent_ket, delta_origin, dim_hgto_bra, &
228 coord_ket, exponent_ket, delta_origin, dim_hgto_bra, &
262 coord_ket, exponent_ket, delta_origin, dim_hgto_bra, &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/odist/
H A Dcontr_sgto_odist.F9057 exponent_ket, num_contr_ket, contr_coef_ket, & argument
74 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
149 num_prim_ket, exponent_ket, num_contr_ket, &
158 exponent_ket, num_contr_ket, contr_coef_ket, &
186 exponent_ket, num_contr_ket, contr_coef_ket, &
203 exponent_ket, num_contr_ket, contr_coef_ket, &
259 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
383 scal_geo_ket = (exponent_ket(jprim)+exponent_ket(jprim))**order_geo_ket
430 scal_geo_ket = (exponent_ket(jprim)+exponent_ket(jprim))**order_geo_ket
434 orders_hgto_ket, coord_ket, exponent_ket(jprim), &
[all …]
H A Dcontr_cgto_odist.F9057 exponent_ket, num_contr_ket, contr_coef_ket, & argument
74 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
149 num_prim_ket, exponent_ket, num_contr_ket, &
158 exponent_ket, num_contr_ket, contr_coef_ket, &
186 exponent_ket, num_contr_ket, contr_coef_ket, &
203 exponent_ket, num_contr_ket, contr_coef_ket, &
244 exponent_ket, num_contr_ket, contr_coef_ket, & argument
259 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
377 orders_hgto_ket, coord_ket, exponent_ket(jprim), &
381 call hgto_to_cgto(angular_ket, order_geo_ket, exponent_ket(jprim), &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/recur/
H A Drecur_carmom.F9056 subroutine recur_carmom_create(coord_bra, exponent_bra, coord_ket, exponent_ket, & argument
61 real(REALK), intent(in) :: exponent_ket local
71 recip_total_expnt = 1.0_REALK/(exponent_bra+exponent_ket)
75 neg_ratio_braket = -exponent_bra/exponent_ket
77 half_recip_nup = -hrp_total_expnt*exponent_ket/exponent_bra
82 + exponent_ket*coord_ket(ixyz))
88 reduced_expnt = exponent_bra*exponent_ket*recip_total_expnt
90 zero_pint = scal_const*(-exponent_ket-exponent_ket)**order_elec &
H A Drecur_delta.F9062 subroutine recur_delta_create(coord_bra, exponent_bra, coord_ket, exponent_ket, & argument
67 real(REALK), intent(in) :: exponent_ket local
81 half_nr_b = -0.5_REALK/exponent_ket
83 neg_total_expnt = -(exponent_bra+exponent_ket)
85 neg_reduced_expnt = exponent_bra*exponent_ket*recip_total_expnt
97 + exponent_ket*coord_ket(ixyz))*recip_total_expnt
103 zero_pint = scal_const*(-exponent_ket-exponent_ket)**order_elec &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/nucpot/
H A Dcontr_sgto_nucpot.F9068 exponent_ket, num_contr_ket, contr_coef_ket, & argument
88 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
185 num_prim_ket, exponent_ket, num_contr_ket, &
198 exponent_ket, num_contr_ket, contr_coef_ket, &
332 exponent_ket, num_contr_ket, contr_coef_ket, & argument
348 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
498 scal_geo_ket = (exponent_ket(jprim)+exponent_ket(jprim))**order_geo_ket
502 orders_hgto_ket, coord_ket, exponent_ket(jprim), &
551 scal_geo_ket = (exponent_ket(jprim)+exponent_ket(jprim))**order_geo_ket
555 orders_hgto_ket, coord_ket, exponent_ket(jprim), &
[all …]
H A Dprim_hgto_nucpot.F9052 orders_hgto_ket, coord_ket, exponent_ket, & argument
64 real(REALK), intent(in) :: exponent_ket local
147 call nucpot_geom(coord_bra, exponent_bra, coord_ket, exponent_ket, &
176 coord_ket, exponent_ket, &
187 coord_ket, exponent_ket, &
211 coord_ket, exponent_ket, &
242 coord_ket, exponent_ket, &
281 coord_ket, exponent_ket, &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/gaupot/
H A Dcontr_sgto_gaupot.F9067 exponent_ket, num_contr_ket, contr_coef_ket, & argument
87 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
186 num_prim_ket, exponent_ket, num_contr_ket, &
199 exponent_ket, num_contr_ket, contr_coef_ket, &
333 exponent_ket, num_contr_ket, contr_coef_ket, & argument
350 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
502 scal_geo_ket = (exponent_ket(jprim)+exponent_ket(jprim))**order_geo_ket
506 orders_hgto_ket, coord_ket, exponent_ket(jprim), &
555 scal_geo_ket = (exponent_ket(jprim)+exponent_ket(jprim))**order_geo_ket
559 orders_hgto_ket, coord_ket, exponent_ket(jprim), &
[all …]
H A Dprim_hgto_gaupot.F9053 orders_hgto_ket, coord_ket, exponent_ket, & argument
65 real(REALK), intent(in) :: exponent_ket local
150 call gaupot_geom(coord_bra, exponent_bra, coord_ket, exponent_ket, &
179 coord_ket, exponent_ket, &
190 coord_ket, exponent_ket, &
214 coord_ket, exponent_ket, &
245 coord_ket, exponent_ket, &
284 coord_ket, exponent_ket, &
H A Dgaupot_geom.F9045 subroutine gaupot_geom(coord_bra, exponent_bra, coord_ket, exponent_ket, & argument
53 real(REALK), intent(in) :: exponent_ket local
103 scaled_total_expnt = exponent_bra+exponent_ket
106 reduced_expnt = exponent_bra*exponent_ket*recip_total_expnt
111 * (exponent_bra*coord_bra(ierr)+exponent_ket*coord_ket(ierr))
134 arg_boys = scal_const*(-exponent_ket-exponent_ket)**order_elec &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/ecp/
H A Dcontr_cgto_ecp_local.F9067 exponent_ket, num_contr_ket, contr_coef_ket, & argument
86 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
183 num_prim_ket, exponent_ket, &
199 exponent_ket, num_contr_ket, contr_coef_ket, &
242 exponent_ket, num_contr_ket, contr_coef_ket, &
269 exponent_ket, num_contr_ket, contr_coef_ket, &
327 exponent_ket, num_contr_ket, contr_coef_ket, & argument
343 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
485 order_herm_ket, coord_ket, exponent_ket(jprim), &
491 call hgto_to_cgto(angular_ket, order_geo_ket, exponent_ket(jprim), &
H A Dcontr_cgto_ecp_non.F9067 exponent_ket, num_contr_ket, contr_coef_ket, & argument
86 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
183 num_prim_ket, exponent_ket, &
199 exponent_ket, num_contr_ket, contr_coef_ket, &
242 exponent_ket, num_contr_ket, contr_coef_ket, &
269 exponent_ket, num_contr_ket, contr_coef_ket, &
327 exponent_ket, num_contr_ket, contr_coef_ket, & argument
343 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
485 order_herm_ket, coord_ket, exponent_ket(jprim), &
491 call hgto_to_cgto(angular_ket, order_geo_ket, exponent_ket(jprim), &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/isdpot/
H A Dcontr_cgto_isdpot.F9066 exponent_ket, num_contr_ket, contr_coef_ket, & argument
86 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
183 num_prim_ket, exponent_ket, &
199 exponent_ket, num_contr_ket, contr_coef_ket, &
242 exponent_ket, num_contr_ket, contr_coef_ket, &
269 exponent_ket, num_contr_ket, contr_coef_ket, &
327 exponent_ket, num_contr_ket, contr_coef_ket, & argument
344 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
486 order_herm_ket, coord_ket, exponent_ket(jprim), &
492 call hgto_to_cgto(angular_ket, order_geo_ket, exponent_ket(jprim), &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/mcp1/
H A Dcontr_cgto_mcp1_core.F9067 exponent_ket, num_contr_ket, contr_coef_ket, & argument
86 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
183 num_prim_ket, exponent_ket, &
199 exponent_ket, num_contr_ket, contr_coef_ket, &
242 exponent_ket, num_contr_ket, contr_coef_ket, &
269 exponent_ket, num_contr_ket, contr_coef_ket, &
327 exponent_ket, num_contr_ket, contr_coef_ket, & argument
343 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
485 order_herm_ket, coord_ket, exponent_ket(jprim), &
491 call hgto_to_cgto(angular_ket, order_geo_ket, exponent_ket(jprim), &
H A Dcontr_cgto_mcp1_pot.F9067 exponent_ket, num_contr_ket, contr_coef_ket, & argument
86 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
183 num_prim_ket, exponent_ket, &
199 exponent_ket, num_contr_ket, contr_coef_ket, &
242 exponent_ket, num_contr_ket, contr_coef_ket, &
269 exponent_ket, num_contr_ket, contr_coef_ket, &
327 exponent_ket, num_contr_ket, contr_coef_ket, & argument
343 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
485 order_herm_ket, coord_ket, exponent_ket(jprim), &
491 call hgto_to_cgto(angular_ket, order_geo_ket, exponent_ket(jprim), &
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/dso/
H A Dcontr_cgto_dso.F9066 exponent_ket, num_contr_ket, contr_coef_ket, & argument
86 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
183 num_prim_ket, exponent_ket, &
199 exponent_ket, num_contr_ket, contr_coef_ket, &
242 exponent_ket, num_contr_ket, contr_coef_ket, &
269 exponent_ket, num_contr_ket, contr_coef_ket, &
327 exponent_ket, num_contr_ket, contr_coef_ket, & argument
344 real(REALK), intent(in) :: exponent_ket(num_prim_ket) local
486 order_herm_ket, coord_ket, exponent_ket(jprim), &
492 call hgto_to_cgto(angular_ket, order_geo_ket, exponent_ket(jprim), &

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