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Searched refs:zeta_C (Results 1 – 25 of 28) sorted by relevance

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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/rel/
H A Drel_mpole.F17 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
47 double precision zeta_C(n_prim_C) ! [input] exponents of dummy shell C
112 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
174 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
188 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
203 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
217 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
H A Drel_2e4cd_sf.F16 & Cxyz,zeta_C,coefL_C,coefS_C,n_prim_C,n_cont_C,l_C,i_cent_C,
56 double precision zeta_C(n_prim_C) ! [input] exponents of shell C
103 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C,i_cent_C,
118 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,i_cent_C,
142 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C,i_cent_C,
164 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,i_cent_C,
H A Drel_2e4c_sf.F16 & Cxyz,zeta_C,coefL_C,coefS_C,n_prim_C,n_cont_C,l_C,ictr_C,
56 double precision zeta_C(n_prim_C) ! [input] exponents of shell C
123 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C,
144 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,
170 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C,
194 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,
H A Drel_LLSS.F28 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
63 double precision zeta_C(NPC) !< [Input] exponents of shell C
204 scr(k+i) = zeta_C(i)*coef_C(i,j)
223 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1,
242 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,
262 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1,
281 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,
H A Drel_LLSSd.F17 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
56 double precision zeta_C(NPC) ! [input] exponents of shell C
198 scr(k+i) = zeta_C(i)*coef_C(i,j)
217 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1,ictrc,
231 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,ictrc,
246 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1,ictrc,
260 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,ictrc,
H A Drel_SSSSd.F19 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
59 double precision zeta_C(NPC) ! [input] exponents of shell C
216 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
229 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
243 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
256 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
H A Drel_SSLL.F28 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
63 double precision zeta_C(NPC) !< [Input] exponents of shell C
221 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
239 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
258 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
276 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
H A Drel_SSLLd.F17 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, argument
56 double precision zeta_C(NPC) ! [input] exponents of shell C local
216 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
230 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
245 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
259 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
H A Drel_SSSS.F36 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
72 double precision zeta_C(NPC) !< [Input] exponents of shell C
230 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
244 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
259 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
273 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/rel/
H A Drel_mpole.F17 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
47 double precision zeta_C(n_prim_C) ! [input] exponents of dummy shell C
112 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
174 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
188 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
203 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
217 & Cxyz,zeta_C,coef_C,n_prim_C,l_C,
H A Drel_2e4cd_sf.F16 & Cxyz,zeta_C,coefL_C,coefS_C,n_prim_C,n_cont_C,l_C,i_cent_C, argument
56 double precision zeta_C(n_prim_C) ! [input] exponents of shell C local
103 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C,i_cent_C,
118 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,i_cent_C,
142 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C,i_cent_C,
164 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,i_cent_C,
H A Drel_2e4c_sf.F16 & Cxyz,zeta_C,coefL_C,coefS_C,n_prim_C,n_cont_C,l_C,ictr_C, argument
56 double precision zeta_C(n_prim_C) ! [input] exponents of shell C local
123 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C,
144 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,
170 & Cxyz,zeta_C,coefL_C,n_prim_C,n_cont_C,l_C,
194 & Cxyz,zeta_C,coefS_C,n_prim_C,n_cont_C,l_C,
H A Drel_LLSSd.F17 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, argument
56 double precision zeta_C(NPC) ! [input] exponents of shell C local
198 scr(k+i) = zeta_C(i)*coef_C(i,j)
217 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1,ictrc,
231 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,ictrc,
246 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1,ictrc,
260 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,ictrc,
H A Drel_LLSS.F28 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, argument
63 double precision zeta_C(NPC) !< [Input] exponents of shell C local
204 scr(k+i) = zeta_C(i)*coef_C(i,j)
223 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1,
242 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,
262 & Cxyz,zeta_C,scr(i_xcc),NPC,NCC,l_C+1,
281 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C-1,
H A Drel_SSLLd.F17 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, argument
56 double precision zeta_C(NPC) ! [input] exponents of shell C local
216 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
230 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
245 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
259 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
H A Drel_SSSSd.F19 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc, argument
59 double precision zeta_C(NPC) ! [input] exponents of shell C local
216 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
229 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
243 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
256 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,ictrc,
H A Drel_SSLL.F28 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, argument
63 double precision zeta_C(NPC) !< [Input] exponents of shell C local
221 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
239 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
258 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
276 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
H A Drel_SSSS.F36 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C, argument
72 double precision zeta_C(NPC) !< [Input] exponents of shell C local
230 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
244 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
259 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
273 & Cxyz,zeta_C,coef_C,NPC,NCC,l_C,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ecp/
H A Decp_hessian.F7 & xyz_C,zeta_C,coef_C,n_prim_C,n_colc_C,
322 & zeta_C(i_zeta),coef_C(i_coef),0,4,
372 & zeta_C(i_zeta),coef_C(i_coef),0,4,
433 & zeta_C(i_zeta),coef_C(i_coef),0,4,
533 & zeta_C(i_zeta),coef_C(i_coef),0,4,
583 & zeta_C(i_zeta),coef_C(i_coef),0,4,
644 & zeta_C(i_zeta),coef_C(i_coef),0,4,
719 & zeta_C(i_zeta),coef_C(i_coef),0,4,
747 & zeta_C(i_zeta),coef_C(i_coef),0,4,
787 & zeta_C(i_zeta),coef_C(i_coef),0,4,
[all …]
H A Decp_gradient.F7 & xyz_C,zeta_C,coef_C,n_prim_C,n_colc_C,
98 & xyz_C(3,n_C),zeta_C(n_zeta_C),coef_C(n_zeta_C),
259 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr,
271 & zeta_C(i_zeta),coef_C(i_coef),0,4,
284 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr,
314 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr,
326 & zeta_C(i_zeta),coef_C(i_coef),0,4,
395 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr,
407 & zeta_C(i_zeta),coef_C(i_coef),0,4,
450 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr,
[all …]
H A Decp_integral.F27 & xyz_C,zeta_C,coef_C,n_prim_C,n_colc_C,
116 & xyz_C(3,n_C),zeta_C(n_zeta_C),coef_C(n_zeta_C),
188 call ecp_matpr(zeta_C,1,n_zeta_C,1,1,1,n_zeta_C,1,1,
266 & zeta_C,coef_C,0,4,tol,sphcart,
295 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr,
324 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr,
339 & zeta_C(i_zeta),coef_C(i_coef),0,4,
353 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ecp/
H A Decp_hessian.F7 & xyz_C,zeta_C,coef_C,n_prim_C,n_colc_C,
322 & zeta_C(i_zeta),coef_C(i_coef),0,4,
372 & zeta_C(i_zeta),coef_C(i_coef),0,4,
433 & zeta_C(i_zeta),coef_C(i_coef),0,4,
533 & zeta_C(i_zeta),coef_C(i_coef),0,4,
583 & zeta_C(i_zeta),coef_C(i_coef),0,4,
644 & zeta_C(i_zeta),coef_C(i_coef),0,4,
719 & zeta_C(i_zeta),coef_C(i_coef),0,4,
747 & zeta_C(i_zeta),coef_C(i_coef),0,4,
787 & zeta_C(i_zeta),coef_C(i_coef),0,4,
[all …]
H A Decp_gradient.F7 & xyz_C,zeta_C,coef_C,n_prim_C,n_colc_C,
98 & xyz_C(3,n_C),zeta_C(n_zeta_C),coef_C(n_zeta_C),
259 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr,
271 & zeta_C(i_zeta),coef_C(i_coef),0,4,
284 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr,
314 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr,
326 & zeta_C(i_zeta),coef_C(i_coef),0,4,
395 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr,
407 & zeta_C(i_zeta),coef_C(i_coef),0,4,
450 & zeta_C,coef_C,0,4,tol,0,scr(i_scr),memscr,
[all …]
H A Decp_integral.F27 & xyz_C,zeta_C,coef_C,n_prim_C,n_colc_C,
116 & xyz_C(3,n_C),zeta_C(n_zeta_C),coef_C(n_zeta_C),
188 call ecp_matpr(zeta_C,1,n_zeta_C,1,1,1,n_zeta_C,1,1,
266 & zeta_C,coef_C,0,4,tol,sphcart,
295 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr,
324 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr,
339 & zeta_C(i_zeta),coef_C(i_coef),0,4,
353 & zeta_C,coef_C,0,4,tol,sphcart,scr(i_scr),memscr,
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dlibint_wrapper.F155 …SUBROUTINE cp_libint_set_params_eri_deriv(libint, A, B, C, D, P, Q, W, zeta_A, zeta_B, zeta_C, zet… argument
159 …REAL(KIND=dp), INTENT(IN) :: zeta_A, zeta_B, zeta_C, zeta_D, ZetaInv, EtaInv, ZetapE… local
239 MARK_USED(zeta_C)

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