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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_x_gill.F106 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 …]
H A Dnwpwxc_xc_kt1.F115 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 …]
H A Dnwpwxc_x_dirac.F103 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 …]
H A Dnwpwxc_x_b88.F111 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 …]
H A Dnwpwxc_cs00.F74 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)
H A Dnwpwxc_x_campbe.F170 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_x_gill.F106 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 …]
H A Dnwpwxc_xc_kt1.F115 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 …]
H A Dnwpwxc_x_dirac.F103 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 …]
H A Dnwpwxc_x_b88.F111 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 …]
H A Dnwpwxc_cs00.F74 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_kt1.F92 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 …]
H A Dxc_gill96.F78 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 …]
H A Dxc_lb94.F131 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 …]
H A Dxc_dirac_screened.F75 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 …]
H A Dxc_cs00.F40 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_kt1.F92 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 …]
H A Dxc_gill96.F78 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 …]
H A Dxc_lb94.F131 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 …]
H A Dxc_dirac_screened.F75 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 …]
H A Dxc_cs00.F40 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/
H A Dnwxc_x_gill.F98 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
H A Dnwxc_cs00.F74 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/
H A Dnwxc_x_gill.F98 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
H A Dnwxc_cs00.F74 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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