/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/int/ |
H A D | hf1_er.F | 1 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)
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H A D | hf1.F | 1 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 …]
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H A D | hf3pot.F | 2 & 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,
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H A D | hfset.F | 1 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
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H A D | hf3OIs.f | 1 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,
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H A D | hf1set3.F | 1 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/int/ |
H A D | hf1_er.F | 1 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)
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H A D | hf1.F | 1 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 …]
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H A D | hf3pot.F | 2 & 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,
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H A D | hfset.F | 1 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
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H A D | hf3OIs.f | 1 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,
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H A D | hf1set3.F | 1 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
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/deriv/ |
H A D | hf2d_all.F | 2 & 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))
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H A D | hf1d_cosmo.F | 2 & 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)
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H A D | hf2d.F | 2 & 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/deriv/ |
H A D | hf2d_all.F | 2 & 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))
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H A D | hf1d_cosmo.F | 2 & 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)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/rel/ |
H A D | rel_SSLLd.F | 15 & 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 …]
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H A D | rel_SSSSd.F | 17 & 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 …]
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H A D | rel_SSLL.F | 26 & 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 …]
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H A D | rel_SSSS.F | 34 & 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/rel/ |
H A D | rel_SSSSd.F | 17 & 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 …]
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H A D | rel_SSLL.F | 26 & 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 …]
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H A D | rel_SSLLd.F | 15 & 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 …]
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H A D | rel_SSSS.F | 34 & 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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