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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/int/
H A Dhf1_er.F1 Subroutine hf1_er(Axyz,Aprims,Acoefs,NPA,NCA,La, argument
9 integer NPA,NCA,NPB,NCB
18 double precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
86 i_IPAIRp = i_ALPHAp + 2*(NPA*NPB)
87 i_left = i_IPAIRp + 2*(NPA*NPB) - 1
89 i_ESp = (maxW0+1) - 3*(NPA*NPB)
113 NPP = NPA*NPB
117 call hfset(Axyz,Aprims,Acoefs,NPA,NCA,
129 i_Ep = i_IPAIRp + 2*(NPA*NPB)
H A Dhf1.F1 Subroutine hf1(Axyz,Aprims,Acoefs,NPA,NCA,La, argument
8 integer NPA,NCA,La,NPB,NCB,Lb,ncenters,Nints,maxW0
14 double precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
133 i_IPAIRp = i_ALPHAp + 2*(NPA*NPB)
134 i_left = i_IPAIRp + 2*(NPA*NPB) - 1
136 i_ESp = (maxW0+1) - 3*(NPA*NPB)
143 NPP = NPA*NPB
162 call hfset(Axyz,Aprims,Acoefs,NPA,NCA,
189 i_Ep = i_IPAIRp + 2*(NPA*NPB)
198 i_ptr = i_half_ints + NPA*NCB
[all …]
H A Dhf3pot.F2 & Axyz,Aprims,Acoef,NPA,NCA,La,
19 integer NPA ! [input] number of primitives on center a
28 double precision Aprims(NPA) ! [input] primitive exponents on center a
31 double precision Acoef(NPA,NCA) ! [input] primitive coefficients on center a
69 call hf_print('hf3pot a',Axyz,Aprims,Acoef,NPA,NCA,La)
84 i_top = i_alpha + (NPA*NPB*NPC)*4 - 1
89 write(luout,*)npa,npb,npc,(NPA*NPB*NPC),(NPA*NPB*NPC)*4
104 Nabc = NPA*NPB*NPC
107 & Axyz,Aprims,Acoef,NPA,
H A Dhfset.F1 Subroutine hfset(Axyz,Aprims,Acoefs,NPA,NCA, argument
17 Dimension Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
22 Dimension alpha(2,(NPA*NPB)),ipair(2,(NPA*NPB)),ES(3,(NPA*NPB))
64 do mpa = 1,NPA
110 do mpa = 1,NPA
H A Dhf3OIs.f1 Subroutine hf3OIs(Axyz,Aprims,Acoef,NPA,La, argument
15 Dimension Axyz(3),Aprims(NPA),Acoef(NPA)
37 i_top = i_alpha + (NPA*NPB*NPC)*4 - 1
59 NABC = NPA*NPB*NPC
63 call hf1set3(Axyz,Aprims,Acoef,NPA,
H A Dhf1set3.F1 Subroutine hf1set3(Axyz,Aprims,Acoef,NPA, argument
14 Dimension Axyz(3),Aprims(NPA),Acoef(NPA)
18 Dimension alpha(4,NPA*NPB*NPC)
38 do 10 ipa = 1,NPA
66 do 20 m1 = 1,NPA*NPB*NPC
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/int/
H A Dhf1_er.F1 Subroutine hf1_er(Axyz,Aprims,Acoefs,NPA,NCA,La, argument
9 integer NPA,NCA,NPB,NCB local
18 double precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
86 i_IPAIRp = i_ALPHAp + 2*(NPA*NPB)
87 i_left = i_IPAIRp + 2*(NPA*NPB) - 1
89 i_ESp = (maxW0+1) - 3*(NPA*NPB)
113 NPP = NPA*NPB
117 call hfset(Axyz,Aprims,Acoefs,NPA,NCA,
129 i_Ep = i_IPAIRp + 2*(NPA*NPB)
H A Dhf1.F1 Subroutine hf1(Axyz,Aprims,Acoefs,NPA,NCA,La, argument
8 integer NPA,NCA,La,NPB,NCB,Lb,ncenters,Nints,maxW0
14 double precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
133 i_IPAIRp = i_ALPHAp + 2*(NPA*NPB)
134 i_left = i_IPAIRp + 2*(NPA*NPB) - 1
136 i_ESp = (maxW0+1) - 3*(NPA*NPB)
143 NPP = NPA*NPB
162 call hfset(Axyz,Aprims,Acoefs,NPA,NCA,
189 i_Ep = i_IPAIRp + 2*(NPA*NPB)
198 i_ptr = i_half_ints + NPA*NCB
[all …]
H A Dhf3pot.F2 & Axyz,Aprims,Acoef,NPA,NCA,La, argument
19 integer NPA ! [input] number of primitives on center a local
28 double precision Aprims(NPA) ! [input] primitive exponents on center a
31 double precision Acoef(NPA,NCA) ! [input] primitive coefficients on center a
69 call hf_print('hf3pot a',Axyz,Aprims,Acoef,NPA,NCA,La)
84 i_top = i_alpha + (NPA*NPB*NPC)*4 - 1
89 write(luout,*)npa,npb,npc,(NPA*NPB*NPC),(NPA*NPB*NPC)*4
104 Nabc = NPA*NPB*NPC
107 & Axyz,Aprims,Acoef,NPA,
H A Dhfset.F1 Subroutine hfset(Axyz,Aprims,Acoefs,NPA,NCA, argument
17 Dimension Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
22 Dimension alpha(2,(NPA*NPB)),ipair(2,(NPA*NPB)),ES(3,(NPA*NPB))
64 do mpa = 1,NPA
110 do mpa = 1,NPA
H A Dhf3OIs.f1 Subroutine hf3OIs(Axyz,Aprims,Acoef,NPA,La, argument
15 Dimension Axyz(3),Aprims(NPA),Acoef(NPA)
37 i_top = i_alpha + (NPA*NPB*NPC)*4 - 1
59 NABC = NPA*NPB*NPC
63 call hf1set3(Axyz,Aprims,Acoef,NPA,
H A Dhf1set3.F1 Subroutine hf1set3(Axyz,Aprims,Acoef,NPA, argument
14 Dimension Axyz(3),Aprims(NPA),Acoef(NPA)
18 Dimension alpha(4,NPA*NPB*NPC)
38 do 10 ipa = 1,NPA
66 do 20 m1 = 1,NPA*NPB*NPC
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/deriv/
H A Dhf2d_all.F2 & Axyz,Aprims,Acoefs,NPA,NCA,La,ictra,
15 Integer NPA, NCA, NPB, NCB, NPC, NCC, NPD, NCD
16 Double Precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
52 do a_p = 1, NPA
85 & Axyz,Aprims,Acoefs,NPA,NCA,La,ictra,
97 Integer NPA, NCA, NPB, NCB, NPC, NCC, NPD, NCD
98 Double Precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
137 do apl = 1, NPA, ba
138 aph = min( NPA, (apl+ba-1))
H A Dhf1d_cosmo.F2 & Axyz,Aprims,Acoefs,NPA,NCA,La,ictrA,
47 Double precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
69 Integer NPA, NCA, NPB, NCB, NCP
139 i_IPAIRp = i_ALPHAp + 2*(NPA*NPB)
140 i_left = i_IPAIRp + 2*(NPA*NPB) - 1
142 i_ESp = (maxW0+1) - 3*(NPA*NPB)
165 NPP = NPA*NPB
167 call hfset(Axyz,Aprims,Acoefs,NPA,NCA,
178 i_Ep = i_IPAIRp + 2*(NPA*NPB)
H A Dhf2d.F2 & Axyz,Aprims,Acoefs,NPA,NCA,La,ictra, argument
17 Integer NPA, NCA, NPB, NCB, NPC, NCC, NPD, NCD local
18 Double Precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
133 & Axyz,Aprims,Acoefs,NPA,NCA,La,ictra, argument
154 Double Precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
224 i_IPAIRp = i_ALPHAp + 2*(NPA*NPB)
225 i_left = i_IPAIRp + 2*(NPA*NPB) - 1
227 i_ESp = (maxW0+1) - 3*(NPA*NPB)
249 NPP = NPA*NPB
251 call hfset(Axyz,Aprims,Acoefs,NPA,NCA,
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/deriv/
H A Dhf2d_all.F2 & Axyz,Aprims,Acoefs,NPA,NCA,La,ictra, argument
15 Integer NPA, NCA, NPB, NCB, NPC, NCC, NPD, NCD local
16 Double Precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
52 do a_p = 1, NPA
85 & Axyz,Aprims,Acoefs,NPA,NCA,La,ictra, argument
97 Integer NPA, NCA, NPB, NCB, NPC, NCC, NPD, NCD local
98 Double Precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
137 do apl = 1, NPA, ba
138 aph = min( NPA, (apl+ba-1))
H A Dhf1d_cosmo.F2 & Axyz,Aprims,Acoefs,NPA,NCA,La,ictrA, argument
47 Integer NPA, NCA, NPB, NCB, NCP local
48 Double precision Axyz(3),Aprims(NPA),Acoefs(NPA,NCA)
139 i_IPAIRp = i_ALPHAp + 2*(NPA*NPB)
140 i_left = i_IPAIRp + 2*(NPA*NPB) - 1
142 i_ESp = (maxW0+1) - 3*(NPA*NPB)
165 NPP = NPA*NPB
167 call hfset(Axyz,Aprims,Acoefs,NPA,NCA,
178 i_Ep = i_IPAIRp + 2*(NPA*NPB)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/rel/
H A Drel_SSLLd.F15 & Axyz,zeta_A,coef_A,NPA,NCA,l_A,ictra, argument
29 integer NPA ! [input] num. prims in shell A local
50 double precision zeta_A(NPA) ! [input] exponents of shell A
51 double precision coef_A(NPA,NCA) ! [input] A small coeffs
166 i_xcb = i_xca+NPA*NCA
196 do i = 1,NPA
199 k = k+NPA
214 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,ictra,
228 & Axyz,zeta_A,coef_A,NPA,NCA,l_A-1,ictra,
243 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,ictra,
[all …]
H A Drel_SSSSd.F17 & Axyz,zeta_A,coef_A,NPA,NCA,l_A,ictra, argument
31 integer NPA ! [input] num. prims in shell A local
53 double precision zeta_A(NPA) ! [input] exponents of shell A
54 double precision coef_A(NPA,NCA) ! [input] A small coeffs
168 i_xcb = i_xca+NPA*NCA
197 do i = 1,NPA
200 k = k+NPA
214 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,ictra,
227 & Axyz,zeta_A,coef_A,NPA,NCA,l_A-1,ictra,
241 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,ictra,
[all …]
H A Drel_SSLL.F26 & Axyz,zeta_A,coef_A,NPA,NCA,l_A, argument
40 integer NPA !< [Input] num. prims in shell A local
57 double precision zeta_A(NPA) !< [Input] exponents of shell A
58 double precision coef_A(NPA,NCA) !< [Input] A small coeffs
173 i_xcb = i_xca+NPA*NCA
202 do i = 1,NPA
205 k = k+NPA
219 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,
237 & Axyz,zeta_A,coef_A,NPA,NCA,l_A-1,
256 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,
[all …]
H A Drel_SSSS.F34 & Axyz,zeta_A,coef_A,NPA,NCA,l_A, argument
48 integer NPA !< [Input] num. prims in shell A local
66 double precision zeta_A(NPA) !< [Input] exponents of shell A
67 double precision coef_A(NPA,NCA) !< [Input] A small coeffs
181 i_xcb = i_xca+NPA*NCA
210 do i = 1,NPA
213 k = k+NPA
228 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,
242 & Axyz,zeta_A,coef_A,NPA,NCA,l_A-1,
257 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/rel/
H A Drel_SSSSd.F17 & Axyz,zeta_A,coef_A,NPA,NCA,l_A,ictra,
31 integer NPA ! [input] num. prims in shell A
53 double precision zeta_A(NPA) ! [input] exponents of shell A
54 double precision coef_A(NPA,NCA) ! [input] A small coeffs
168 i_xcb = i_xca+NPA*NCA
197 do i = 1,NPA
200 k = k+NPA
214 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,ictra,
227 & Axyz,zeta_A,coef_A,NPA,NCA,l_A-1,ictra,
241 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,ictra,
[all …]
H A Drel_SSLL.F26 & Axyz,zeta_A,coef_A,NPA,NCA,l_A,
40 integer NPA !< [Input] num. prims in shell A
57 double precision zeta_A(NPA) !< [Input] exponents of shell A
58 double precision coef_A(NPA,NCA) !< [Input] A small coeffs
173 i_xcb = i_xca+NPA*NCA
202 do i = 1,NPA
205 k = k+NPA
219 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,
237 & Axyz,zeta_A,coef_A,NPA,NCA,l_A-1,
256 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,
[all …]
H A Drel_SSLLd.F15 & Axyz,zeta_A,coef_A,NPA,NCA,l_A,ictra, argument
29 integer NPA ! [input] num. prims in shell A local
50 double precision zeta_A(NPA) ! [input] exponents of shell A
51 double precision coef_A(NPA,NCA) ! [input] A small coeffs
166 i_xcb = i_xca+NPA*NCA
196 do i = 1,NPA
199 k = k+NPA
214 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,ictra,
228 & Axyz,zeta_A,coef_A,NPA,NCA,l_A-1,ictra,
243 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,ictra,
[all …]
H A Drel_SSSS.F34 & Axyz,zeta_A,coef_A,NPA,NCA,l_A,
48 integer NPA !< [Input] num. prims in shell A
66 double precision zeta_A(NPA) !< [Input] exponents of shell A
67 double precision coef_A(NPA,NCA) !< [Input] A small coeffs
181 i_xcb = i_xca+NPA*NCA
210 do i = 1,NPA
213 k = k+NPA
228 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,
242 & Axyz,zeta_A,coef_A,NPA,NCA,l_A-1,
257 & Axyz,zeta_A,scr(i_xca),NPA,NCA,l_A+1,
[all …]

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