/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | setACmat.F | 152 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 D | xc_eval_fnl.F | 77 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 D | xc_att_xc.F | 5 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 D | xc_oep.F | 27 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 D | xc_xpw91.F | 3 & 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 D | setACmat.F | 152 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 D | xc_eval_fnl.F | 77 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 D | xc_att_xc.F | 5 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 D | xc_oep.F | 27 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 D | nwpwxc_c_opt.F | 99 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 D | nwpwxc_x_b97.F | 33 & 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 D | nwpwxc_c_b97.F | 33 & 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 D | nwpwxc_c_opt.F | 99 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 D | nwpwxc_x_b97.F | 33 & 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 D | nwpwxc_c_b97.F | 33 & 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 D | nwxcm_x_gill.F | 87 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 D | nwxcm_xc_kt1.F | 79 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 D | nwxcm_x_rpbe.F | 89 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 D | nwxcm_x_b86b.F | 44 +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 D | nwxcm_x_gill.F | 87 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 D | nwxcm_xc_kt1.F | 79 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 D | nwxcm_x_rpbe.F | 89 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 D | nwxcm_x_b86b.F | 44 +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 D | xc_d2expl.F | 217 & 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 D | xc_d2expl.F | 215 & 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 …]
|