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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A DsetACmat.F152 Cmat(jj,1,ii) = Cmat(jj,1,ii)*qwght(jj)
153 Cmat(jj,2,ii) = Cmat(jj,2,ii)*qwght(jj)
154 Cmat(jj,3,ii) = Cmat(jj,3,ii)*qwght(jj)
161 Cmat(jj,D1_GAA,1) = Cmat(jj,D1_GAA,1)*qwght(jj)
162 Cmat(jj,D1_GAB,1) = Cmat(jj,D1_GAB,1)*qwght(jj)
168 Cmat(jj,D1_GAA,1) = Cmat(jj,D1_GAA,1)*qwght(jj)
169 Cmat(jj,D1_GAB,1) = Cmat(jj,D1_GAB,1)*qwght(jj)
170 Cmat(jj,D1_GBB,1) = Cmat(jj,D1_GBB,1)*qwght(jj)
281 gaa = Cmat(n,D1_GAA,1) + Cmat(n,D1_GAB,1)*0.5d0
288 gaa = Cmat(n,D1_GAA,1)
[all …]
H A Dxc_eval_fnl.F77 double precision Amat(*), Cmat(*)
161 + Amat,Cmat,Mmat)
176 + Amat,Cmat,Mmat)
270 & rho, delrho, Amat, Cmat, nq, ipol,
285 & rho, delrho, Amat, Cmat, nq, ipol,
570 & delrho, Amat, Cmat, nq, ipol,
587 & delrho, Amat, Cmat, nq, ipol,
1431 & delrho, Amat, Cmat, nq, ipol,
1494 & rho, delrho, Amat, Cmat, nq, ipol,
1857 & delrho, Amat, Cmat, nq, ipol,
[all …]
H A Dxc_att_xc.F5 Subroutine xc_att_xc(rho,ipol,Ex,Amat,Cmat) argument
18 double precision rho, Ex, Amat, Cmat
89 f01 = Cmat/(2d0*Ex)
94 f11 = Cmat2 - Amat*Cmat/Ex
97 f02 = Cmat3 - Cmat*Cmat/(2.0d0*Ex)
115 f02a = Cmat3 - Cmat*Cmat/Ex
129 1 - Cmat2*Cmat/(Ex*Ex)
131 3 + Amat*Cmat*Cmat/(Ex*Ex*Ex)
134 1 - Cmat3*Cmat/(Ex*Ex)
135 2 + Cmat*Cmat*Cmat/(2.0d0*Ex*Ex*Ex)
[all …]
H A Dxc_oep.F27 Subroutine part_rho_rel(tol_rho, nq, Amat, Cmat, rho, vect1, argument
33 & Amat(nq,ipol), vect1(nq), Cmat(nq,3,ipol),
57 compx = compx*Cmat(n,1,1)
58 compy = compy*Cmat(n,2,1)
59 compz = compz*Cmat(n,3,1)
62 Cmat(n,1,1) = Cmat(n,1,1)*relation
63 Cmat(n,2,1) = Cmat(n,2,1)*relation
64 Cmat(n,3,1) = Cmat(n,3,1)*relation
65 Cmat(n,1,2) = 0.0d00
66 Cmat(n,2,2) = 0.0d00
[all …]
H A Dxc_xpw91.F3 & Amat, Cmat, nq, ipol, Ex, qwght,ldew,func)
6 & Amat, Amat2, Cmat, Cmat2, nq, ipol, Ex,
35 double precision Amat(nq,ipol), Cmat(nq,*)
78 & Amat, Cmat, nq, ipol, Ex, ldew)
83 & Amat, Amat2, Cmat, Cmat2, nq, ipol, Ex,
106 & Amat, Cmat, nq, ipol, Ex, ldew)
111 & Amat, Amat2, Cmat, Cmat2, nq, ipol, Ex,
127 & Amat, Cmat, nq, ipol, Ex, ldew)
132 & Amat, Amat2, Cmat, Cmat2, nq, ipol, Ex,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A DsetACmat.F152 Cmat(jj,1,ii) = Cmat(jj,1,ii)*qwght(jj)
153 Cmat(jj,2,ii) = Cmat(jj,2,ii)*qwght(jj)
154 Cmat(jj,3,ii) = Cmat(jj,3,ii)*qwght(jj)
161 Cmat(jj,D1_GAA,1) = Cmat(jj,D1_GAA,1)*qwght(jj)
162 Cmat(jj,D1_GAB,1) = Cmat(jj,D1_GAB,1)*qwght(jj)
168 Cmat(jj,D1_GAA,1) = Cmat(jj,D1_GAA,1)*qwght(jj)
169 Cmat(jj,D1_GAB,1) = Cmat(jj,D1_GAB,1)*qwght(jj)
170 Cmat(jj,D1_GBB,1) = Cmat(jj,D1_GBB,1)*qwght(jj)
281 gaa = Cmat(n,D1_GAA,1) + Cmat(n,D1_GAB,1)*0.5d0
288 gaa = Cmat(n,D1_GAA,1)
[all …]
H A Dxc_eval_fnl.F77 double precision Amat(*), Cmat(*)
159 + Amat,Cmat,Mmat)
174 + Amat,Cmat,Mmat)
266 & rho, delrho, Amat, Cmat, nq, ipol,
281 & rho, delrho, Amat, Cmat, nq, ipol,
541 & delrho, Amat, Cmat, nq, ipol,
558 & delrho, Amat, Cmat, nq, ipol,
1259 & delrho, Amat, Cmat, nq, ipol,
1322 & rho, delrho, Amat, Cmat, nq, ipol,
1659 & delrho, Amat, Cmat, nq, ipol,
[all …]
H A Dxc_att_xc.F5 Subroutine xc_att_xc(rho,ipol,Ex,Amat,Cmat) argument
18 double precision rho, Ex, Amat, Cmat
90 f01 = Cmat/(2d0*Ex)
95 f11 = Cmat2 - Amat*Cmat/Ex
98 f02 = Cmat3 - Cmat*Cmat/(2.0d0*Ex)
116 f02a = Cmat3 - Cmat*Cmat/Ex
130 1 - Cmat2*Cmat/(Ex*Ex)
132 3 + Amat*Cmat*Cmat/(Ex*Ex*Ex)
135 1 - Cmat3*Cmat/(Ex*Ex)
136 2 + Cmat*Cmat*Cmat/(2.0d0*Ex*Ex*Ex)
[all …]
H A Dxc_oep.F27 Subroutine part_rho_rel(tol_rho, nq, Amat, Cmat, rho, vect1, argument
33 & Amat(nq,ipol), vect1(nq), Cmat(nq,3,ipol),
57 compx = compx*Cmat(n,1,1)
58 compy = compy*Cmat(n,2,1)
59 compz = compz*Cmat(n,3,1)
62 Cmat(n,1,1) = Cmat(n,1,1)*relation
63 Cmat(n,2,1) = Cmat(n,2,1)*relation
64 Cmat(n,3,1) = Cmat(n,3,1)*relation
65 Cmat(n,1,2) = 0.0d00
66 Cmat(n,2,2) = 0.0d00
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_c_opt.F99 Cmat(iq+ii,D1_GAA) = Cmat(iq+ii,D1_GAA)
101 Cmat(iq+ii,D1_GAB) = Cmat(iq+ii,D1_GAB)
122 Cmat(iq+ii,D1_GAA) = Cmat(iq+ii,D1_GAA)
124 Cmat(iq+ii,D1_GAB) = Cmat(iq+ii,D1_GAB)
159 Cmat(iq+ii,D1_GAA) = Cmat(iq+ii,D1_GAA)
161 Cmat(iq+ii,D1_GAB) = Cmat(iq+ii,D1_GAB)
163 Cmat(iq+ii,D1_GBB) = Cmat(iq+ii,D1_GBB)
187 Cmat(iq+ii,D1_GAA) = Cmat(iq+ii,D1_GAA)
189 Cmat(iq+ii,D1_GAB) = Cmat(iq+ii,D1_GAB)
191 Cmat(iq+ii,D1_GBB) = Cmat(iq+ii,D1_GBB)
[all …]
H A Dnwpwxc_x_b97.F33 & func,Amat,Cmat)
68 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma
89 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FX(_FXC_GAA)*wght
103 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FX(_FXC_GAA)*wght
104 Cmat(i,D1_GBB) = Cmat(i,D1_GBB) + FX(_FXC_GBB)*wght
112 & func,Amat,Amat2,Cmat,Cmat2)
147 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma
171 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FX(_FXC_GAA)*wght
191 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FX(_FXC_GAA)*wght
192 Cmat(i,D1_GBB) = Cmat(i,D1_GBB) + FX(_FXC_GBB)*wght
H A Dnwpwxc_c_b97.F33 & func,Amat,Cmat)
73 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma
94 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FC(_FXC_GAA)*wght
108 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FC(_FXC_GAA)*wght
109 Cmat(i,D1_GBB) = Cmat(i,D1_GBB) + FC(_FXC_GBB)*wght
117 & func,Amat,Amat2,Cmat,Cmat2)
157 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma
181 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FC(_FXC_GAA)*wght
205 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FC(_FXC_GAA)*wght
206 Cmat(i,D1_GBB) = Cmat(i,D1_GBB) + FC(_FXC_GBB)*wght
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/
H A Dnwpwxc_c_opt.F99 Cmat(iq+ii,D1_GAA) = Cmat(iq+ii,D1_GAA)
101 Cmat(iq+ii,D1_GAB) = Cmat(iq+ii,D1_GAB)
122 Cmat(iq+ii,D1_GAA) = Cmat(iq+ii,D1_GAA)
124 Cmat(iq+ii,D1_GAB) = Cmat(iq+ii,D1_GAB)
159 Cmat(iq+ii,D1_GAA) = Cmat(iq+ii,D1_GAA)
161 Cmat(iq+ii,D1_GAB) = Cmat(iq+ii,D1_GAB)
163 Cmat(iq+ii,D1_GBB) = Cmat(iq+ii,D1_GBB)
187 Cmat(iq+ii,D1_GAA) = Cmat(iq+ii,D1_GAA)
189 Cmat(iq+ii,D1_GAB) = Cmat(iq+ii,D1_GAB)
191 Cmat(iq+ii,D1_GBB) = Cmat(iq+ii,D1_GBB)
[all …]
H A Dnwpwxc_x_b97.F33 & func,Amat,Cmat)
68 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma
89 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FX(_FXC_GAA)*wght
103 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FX(_FXC_GAA)*wght
104 Cmat(i,D1_GBB) = Cmat(i,D1_GBB) + FX(_FXC_GBB)*wght
112 & func,Amat,Amat2,Cmat,Cmat2)
147 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma
171 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FX(_FXC_GAA)*wght
191 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FX(_FXC_GAA)*wght
192 Cmat(i,D1_GBB) = Cmat(i,D1_GBB) + FX(_FXC_GBB)*wght
H A Dnwpwxc_c_b97.F33 & func,Amat,Cmat)
73 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma
94 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FC(_FXC_GAA)*wght
108 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FC(_FXC_GAA)*wght
109 Cmat(i,D1_GBB) = Cmat(i,D1_GBB) + FC(_FXC_GBB)*wght
117 & func,Amat,Amat2,Cmat,Cmat2)
157 double precision Cmat(nq,*) !< [Output] The derivative wrt rgamma
181 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FC(_FXC_GAA)*wght
205 Cmat(i,D1_GAA) = Cmat(i,D1_GAA) + FC(_FXC_GAA)*wght
206 Cmat(i,D1_GBB) = Cmat(i,D1_GBB) + FC(_FXC_GBB)*wght
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/maxima/f77/
H A Dnwxcm_x_gill.F87 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-5.474452554744524d-3*t2*wg
89 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
111 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-5.474452554744524d-3*t2*wg
113 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
114 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB)-5.474452554744524d-3*t4*wg
124 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-5.474452554744524d-3*t2*wg
134 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB)-5.474452554744524d-3*t2*wg
225 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
264 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
424 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
[all …]
H A Dnwxcm_xc_kt1.F79 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-6.0d-3*t2*wght
80 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
99 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-6.0d-3*t2*wght
100 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
101 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB)-6.0d-3*t4*wght
108 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-6.0d-3*t2*wght
115 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB)-6.0d-3*t2*wght
197 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
232 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
371 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
[all …]
H A Dnwxcm_x_rpbe.F89 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-3.361232459613792d-3*t2*wg
91 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
116 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-3.361232459613792d-3*t2*wg
118 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
119 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB)-3.361232459613792d-3*t5*wg
130 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-3.361232459613792d-3*t2*wg
141 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB)-3.361232459613792d-3*t2*wg
234 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
277 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
449 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
[all …]
H A Dnwxcm_x_b86b.F44 +rho,rgamma,fnc,Amat,Cmat)
92 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
121 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
185 +rho,rgamma,fnc,Amat,Amat2,Cmat,Cmat2)
242 1 -3*t2*t3)*wght+Cmat(iq,D1_GAA)
243 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
296 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
418 +Cmat,Cmat2,Cmat3)
488 1 -3*t2*t3)*wght+Cmat(iq,D1_GAA)
489 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/maxima/f77/
H A Dnwxcm_x_gill.F87 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-5.474452554744524d-3*t2*wg
89 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
111 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-5.474452554744524d-3*t2*wg
113 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
114 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB)-5.474452554744524d-3*t4*wg
124 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-5.474452554744524d-3*t2*wg
134 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB)-5.474452554744524d-3*t2*wg
225 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
264 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
424 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
[all …]
H A Dnwxcm_xc_kt1.F79 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-6.0d-3*t2*wght
80 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
99 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-6.0d-3*t2*wght
100 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
101 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB)-6.0d-3*t4*wght
108 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-6.0d-3*t2*wght
115 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB)-6.0d-3*t2*wght
197 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
232 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
371 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
[all …]
H A Dnwxcm_x_rpbe.F89 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-3.361232459613792d-3*t2*wg
91 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
116 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-3.361232459613792d-3*t2*wg
118 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
119 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB)-3.361232459613792d-3*t5*wg
130 Cmat(iq,D1_GAA) = Cmat(iq,D1_GAA)-3.361232459613792d-3*t2*wg
141 Cmat(iq,D1_GBB) = Cmat(iq,D1_GBB)-3.361232459613792d-3*t2*wg
234 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
277 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
449 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
[all …]
H A Dnwxcm_x_b86b.F44 +rho,rgamma,fnc,Amat,Cmat)
92 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
121 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
185 +rho,rgamma,fnc,Amat,Amat2,Cmat,Cmat2)
242 1 -3*t2*t3)*wght+Cmat(iq,D1_GAA)
243 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
296 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
418 +Cmat,Cmat2,Cmat3)
488 1 -3*t2*t3)*wght+Cmat(iq,D1_GAA)
489 Cmat(iq,D1_GAB) = Cmat(iq,D1_GAB)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/dft/
H A Dxc_d2expl.F217 & Amat2, Cmat2, Cmat, Mmat2,
295 if (GRAD) call transform_Cmat(delrho, Cmat, ipol, nq)
298 C_MAX = dabsmax(nq*3*ipol,Cmat)
594 s(n,1) = Cmat(n,1,ii)*scr(n,iixx)
595 & + Cmat(n,2,ii)*scr(n,iixy)
596 & + Cmat(n,3,ii)*scr(n,iixz)
597 s(n,2) = Cmat(n,1,ii)*scr(n,iixy)
598 & + Cmat(n,2,ii)*scr(n,iiyy)
599 & + Cmat(n,3,ii)*scr(n,iiyz)
600 s(n,3) = Cmat(n,1,ii)*scr(n,iixz)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/dft/
H A Dxc_d2expl.F215 & Amat2, Cmat2, Cmat, Mmat2,
293 if (GRAD) call transform_Cmat(delrho, Cmat, ipol, nq)
296 C_MAX = dabsmax(nq*3*ipol,Cmat)
592 s(n,1) = Cmat(n,1,ii)*scr(n,iixx)
593 & + Cmat(n,2,ii)*scr(n,iixy)
594 & + Cmat(n,3,ii)*scr(n,iixz)
595 s(n,2) = Cmat(n,1,ii)*scr(n,iixy)
596 & + Cmat(n,2,ii)*scr(n,iiyy)
597 & + Cmat(n,3,ii)*scr(n,iiyz)
598 s(n,3) = Cmat(n,1,ii)*scr(n,iixz)
[all …]

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