/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_x_gill.F | 106 rho13 = rhoval**ONE3 107 rho43 = rho13*rhoval 109 rho13 = FOUR3*rho13 148 & + rho13*d1g*d1x(2)*wght 168 rho13 = rhoval**ONE3 169 rho43 = rho13*rhoval 171 rho13 = FOUR3*rho13 209 & + rho13*d1g*d1x(2)*wght 224 rho13 = rhoval**ONE3 225 rho43 = rho13*rhoval [all …]
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H A D | nwpwxc_xc_kt1.F | 115 rho13 = hrho**(1.d0/3.d0) 116 rho43 = rho13*hrho 137 rho23 = rho13*rho13 164 rho13 = rho(n,R_A)**(1.d0/3.d0) 165 rho43 = rho13*rho(n,R_A) 184 rho23 = rho13*rho13 185 rhom23 = rho13 / rho(n,R_A) 204 rho13 = rho(n,R_B)**(1.d0/3.d0) 205 rho43 = rho13*rho(n,R_B) 224 rho23 = rho13*rho13 [all …]
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H A D | nwpwxc_x_dirac.F | 103 double precision rho13, rho32, rho33, term 122 rho13=rho(n,R_T)**one_third 123 Amat(n,D1_RA) = Amat(n,D1_RA) + wght*P1*rho13 126 + wght*2.0d0*one_third*P1*rho13/rho(n,R_T) 128 func(n) = func(n) + wght*P2*rho(n,R_T)*rho13 141 rho13=rho(n,R_A)**one_third 142 Amat(n,D1_RA) = Amat(n,D1_RA) + wght*P3*rho13 147 func(n) = func(n) + wght*P4*rho(n,R_A)*rho13 150 rho13=rho(n,R_B)**one_third 151 Amat(n,D1_RB) = Amat(n,D1_RB) + wght*P3*rho13 [all …]
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H A D | nwpwxc_x_b88.F | 111 rho43 = rho13**4 128 ex = rho13*(-C + g) 129 fx = (4d0/3d0)*rho13*(-C + (g-x*dg)) 171 rho13 = rho(n,R_A)**(1.d0/3.d0) 172 rho43 = rho13*rho(n,R_A) 188 ex = rho13*(-C + g) 202 rhom23 = rho13 / rho(n,R_A) 225 rho13 = rho(n,R_B)**(1.d0/3.d0) 226 rho43 = rho13*rho(n,R_B) 242 ex = rho13*(-C + g) [all …]
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H A D | nwpwxc_cs00.F | 74 double precision rho13, rho43, gamma, x, g, gdenom, hrho 99 rho13 = hrho**(1.d0/3.d0) 100 rho43 = rho13*hrho 115 p1 = Amat(n,R_A) + rho13*g*(1d0-wght) 131 rho13 = rho(n,R_A)**(1.d0/3.d0) 132 rho43 = rho13*rho(n,R_A) 146 p1 = Amat(n,R_A) + rho13*g*(1d0-wght) 156 rho13 = rho(n,R_B)**(1.d0/3.d0) 157 rho43 = rho13*rho(n,R_B) 171 p1 = Amat(n,R_B) + rho13*g*(1d0-wght)
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H A D | nwpwxc_x_campbe.F | 170 rho13 = F43*rho43*rrho 172 rhom23 = F13*rho13*rrho 179 Atmp = rho13 212 Atmp = Atmp + (rho13*g+rho43*d1g(1)) 261 rho13 = F43*rho43*rrho 263 rhom23 = F13*rho13*rrho 270 Atmp = rho13 303 Atmp = Atmp + (rho13*g+rho43*d1g(1)) 343 rho13 = F43*rho43*rrho 345 rhom23 = F13*rho13*rrho [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_x_gill.F | 106 rho13 = rhoval**ONE3 107 rho43 = rho13*rhoval 109 rho13 = FOUR3*rho13 148 & + rho13*d1g*d1x(2)*wght 168 rho13 = rhoval**ONE3 169 rho43 = rho13*rhoval 171 rho13 = FOUR3*rho13 209 & + rho13*d1g*d1x(2)*wght 224 rho13 = rhoval**ONE3 225 rho43 = rho13*rhoval [all …]
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H A D | nwpwxc_xc_kt1.F | 115 rho13 = hrho**(1.d0/3.d0) 116 rho43 = rho13*hrho 137 rho23 = rho13*rho13 164 rho13 = rho(n,R_A)**(1.d0/3.d0) 165 rho43 = rho13*rho(n,R_A) 184 rho23 = rho13*rho13 185 rhom23 = rho13 / rho(n,R_A) 204 rho13 = rho(n,R_B)**(1.d0/3.d0) 205 rho43 = rho13*rho(n,R_B) 224 rho23 = rho13*rho13 [all …]
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H A D | nwpwxc_x_dirac.F | 103 double precision rho13, rho32, rho33, term 122 rho13=rho(n,R_T)**one_third 123 Amat(n,D1_RA) = Amat(n,D1_RA) + wght*P1*rho13 126 + wght*2.0d0*one_third*P1*rho13/rho(n,R_T) 128 func(n) = func(n) + wght*P2*rho(n,R_T)*rho13 141 rho13=rho(n,R_A)**one_third 142 Amat(n,D1_RA) = Amat(n,D1_RA) + wght*P3*rho13 147 func(n) = func(n) + wght*P4*rho(n,R_A)*rho13 150 rho13=rho(n,R_B)**one_third 151 Amat(n,D1_RB) = Amat(n,D1_RB) + wght*P3*rho13 [all …]
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H A D | nwpwxc_x_b88.F | 111 rho43 = rho13**4 128 ex = rho13*(-C + g) 129 fx = (4d0/3d0)*rho13*(-C + (g-x*dg)) 171 rho13 = rho(n,R_A)**(1.d0/3.d0) 172 rho43 = rho13*rho(n,R_A) 188 ex = rho13*(-C + g) 202 rhom23 = rho13 / rho(n,R_A) 225 rho13 = rho(n,R_B)**(1.d0/3.d0) 226 rho43 = rho13*rho(n,R_B) 242 ex = rho13*(-C + g) [all …]
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H A D | nwpwxc_cs00.F | 74 double precision rho13, rho43, gamma, x, g, gdenom, hrho 99 rho13 = hrho**(1.d0/3.d0) 100 rho43 = rho13*hrho 115 p1 = Amat(n,R_A) + rho13*g*(1d0-wght) 131 rho13 = rho(n,R_A)**(1.d0/3.d0) 132 rho43 = rho13*rho(n,R_A) 146 p1 = Amat(n,R_A) + rho13*g*(1d0-wght) 156 rho13 = rho(n,R_B)**(1.d0/3.d0) 157 rho43 = rho13*rho(n,R_B) 171 p1 = Amat(n,R_B) + rho13*g*(1d0-wght)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_kt1.F | 92 rho13 = hrho**(1.d0/3.d0) 93 rho43 = rho13*hrho 114 rho23 = rho13*rho13 141 rho13 = rho(n,2)**(1.d0/3.d0) 142 rho43 = rho13*rho(n,2) 161 rho23 = rho13*rho13 162 rhom23 = rho13 / rho(n,2) 181 rho13 = rho(n,3)**(1.d0/3.d0) 182 rho43 = rho13*rho(n,3) 201 rho23 = rho13*rho13 [all …]
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H A D | xc_gill96.F | 78 rho13 = rhoval**ONE3 79 rho43 = rho13*rhoval 81 rho13 = FOUR3*rho13 118 & + rho13*d1g*d1x(2)*fac 138 rho13 = rhoval**ONE3 139 rho43 = rho13*rhoval 141 rho13 = FOUR3*rho13 177 & + rho13*d1g*d1x(2)*fac 192 rho13 = rhoval**ONE3 193 rho43 = rho13*rhoval [all …]
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H A D | xc_lb94.F | 131 rho13 = hrho**(1.d0/3.d0) 132 rho43 = rho13*hrho 147 Amat(n,1) = Amat(n,1) + rho13*g*(1d0-fac) 153 R BETA/(3d0*rho13*rho13)*(4d0*x*dg - g) 168 rho13 = rho(n,2)**(1.d0/3.d0) 169 rho43 = rho13*rho(n,2) 182 Amat(n,1) = Amat(n,1) + rho13*g*(1d0-fac) 189 R BETA/(3d0*rho13*rho13)*(4d0*x*dg - g) 197 rho13 = rho(n,3)**(1.d0/3.d0) 198 rho43 = rho13*rho(n,3) [all …]
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H A D | xc_dirac_screened.F | 75 rho13 = rhoval**ONE3 76 rho43 = rho13*rhoval 78 kf = TPP*rho13 104 & + ONE3*(FOUR3*rho13/rhoval)*C*fac 121 rho13 = rhoval**ONE3 122 rho43 = rho13*rhoval 124 kf = TPP*rho13 150 & + ONE3*(FOUR3*rho13/rhoval)*C*fac 161 rho13 = rhoval**ONE3 162 rho43 = rho13*rhoval [all …]
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H A D | xc_cs00.F | 40 double precision rho13, rho43, gamma, x, g, gdenom, hrho 63 rho13 = hrho**(1.d0/3.d0) 64 rho43 = rho13*hrho 78 p1 = Amat(n,1) + rho13*g*(1d0-fac) 94 rho13 = rho(n,2)**(1.d0/3.d0) 95 rho43 = rho13*rho(n,2) 108 p1 = Amat(n,1) + rho13*g*(1d0-fac) 118 rho13 = rho(n,3)**(1.d0/3.d0) 119 rho43 = rho13*rho(n,3) 132 p1 = Amat(n,2) + rho13*g*(1d0-fac)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_kt1.F | 92 rho13 = hrho**(1.d0/3.d0) 93 rho43 = rho13*hrho 114 rho23 = rho13*rho13 141 rho13 = rho(n,2)**(1.d0/3.d0) 142 rho43 = rho13*rho(n,2) 161 rho23 = rho13*rho13 162 rhom23 = rho13 / rho(n,2) 181 rho13 = rho(n,3)**(1.d0/3.d0) 182 rho43 = rho13*rho(n,3) 201 rho23 = rho13*rho13 [all …]
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H A D | xc_gill96.F | 78 rho13 = rhoval**ONE3 79 rho43 = rho13*rhoval 81 rho13 = FOUR3*rho13 118 & + rho13*d1g*d1x(2)*fac 138 rho13 = rhoval**ONE3 139 rho43 = rho13*rhoval 141 rho13 = FOUR3*rho13 177 & + rho13*d1g*d1x(2)*fac 192 rho13 = rhoval**ONE3 193 rho43 = rho13*rhoval [all …]
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H A D | xc_lb94.F | 131 rho13 = hrho**(1.d0/3.d0) 132 rho43 = rho13*hrho 147 Amat(n,1) = Amat(n,1) + rho13*g*(1d0-fac) 153 R BETA/(3d0*rho13*rho13)*(4d0*x*dg - g) 168 rho13 = rho(n,2)**(1.d0/3.d0) 169 rho43 = rho13*rho(n,2) 182 Amat(n,1) = Amat(n,1) + rho13*g*(1d0-fac) 189 R BETA/(3d0*rho13*rho13)*(4d0*x*dg - g) 197 rho13 = rho(n,3)**(1.d0/3.d0) 198 rho43 = rho13*rho(n,3) [all …]
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H A D | xc_dirac_screened.F | 75 rho13 = rhoval**ONE3 76 rho43 = rho13*rhoval 78 kf = TPP*rho13 104 & + ONE3*(FOUR3*rho13/rhoval)*C*fac 121 rho13 = rhoval**ONE3 122 rho43 = rho13*rhoval 124 kf = TPP*rho13 150 & + ONE3*(FOUR3*rho13/rhoval)*C*fac 161 rho13 = rhoval**ONE3 162 rho43 = rho13*rhoval [all …]
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H A D | xc_cs00.F | 40 double precision rho13, rho43, gamma, x, g, gdenom, hrho 63 rho13 = hrho**(1.d0/3.d0) 64 rho43 = rho13*hrho 78 p1 = Amat(n,1) + rho13*g*(1d0-fac) 94 rho13 = rho(n,2)**(1.d0/3.d0) 95 rho43 = rho13*rho(n,2) 108 p1 = Amat(n,1) + rho13*g*(1d0-fac) 118 rho13 = rho(n,3)**(1.d0/3.d0) 119 rho43 = rho13*rho(n,3) 132 p1 = Amat(n,2) + rho13*g*(1d0-fac)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/ |
H A D | nwxc_x_gill.F | 98 type(nwad_dble)::rhoval,rho13,rho43,gamma,x,g 118 rho13 = rhoval**ONE3 119 rho43 = rho13*rhoval 121 rho13 = FOUR3*rho13 180 rho13 = rhoval**ONE3 181 rho43 = rho13*rhoval 183 rho13 = FOUR3*rho13 236 rho13 = rhoval**ONE3 237 rho43 = rho13*rhoval 239 rho13 = FOUR3*rho13
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H A D | nwxc_cs00.F | 74 double precision rho13, rho43, gamma, x, g, gdenom, hrho local 99 rho13 = hrho**(1.d0/3.d0) 100 rho43 = rho13*hrho 115 p1 = Amat(n,R_A) + rho13*g*(1d0-wght) 131 rho13 = rho(n,R_A)**(1.d0/3.d0) 132 rho43 = rho13*rho(n,R_A) 146 p1 = Amat(n,R_A) + rho13*g*(1d0-wght) 156 rho13 = rho(n,R_B)**(1.d0/3.d0) 157 rho43 = rho13*rho(n,R_B) 171 p1 = Amat(n,R_B) + rho13*g*(1d0-wght)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
H A D | nwxc_x_gill.F | 98 type(nwad_dble)::rhoval,rho13,rho43,gamma,x,g 118 rho13 = rhoval**ONE3 119 rho43 = rho13*rhoval 121 rho13 = FOUR3*rho13 180 rho13 = rhoval**ONE3 181 rho43 = rho13*rhoval 183 rho13 = FOUR3*rho13 236 rho13 = rhoval**ONE3 237 rho43 = rho13*rhoval 239 rho13 = FOUR3*rho13
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H A D | nwxc_cs00.F | 74 double precision rho13, rho43, gamma, x, g, gdenom, hrho 99 rho13 = hrho**(1.d0/3.d0) 100 rho43 = rho13*hrho 115 p1 = Amat(n,R_A) + rho13*g*(1d0-wght) 131 rho13 = rho(n,R_A)**(1.d0/3.d0) 132 rho43 = rho13*rho(n,R_A) 146 p1 = Amat(n,R_A) + rho13*g*(1d0-wght) 156 rho13 = rho(n,R_B)**(1.d0/3.d0) 157 rho43 = rho13*rho(n,R_B) 171 p1 = Amat(n,R_B) + rho13*g*(1d0-wght)
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