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Searched refs:dfdra (Results 1 – 25 of 38) sorted by relevance

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/dports/science/madness/madness-ebb3fd7/src/apps/polar/
H A Dlda.f1 subroutine x_rks_s(r,f,dfdra) argument
34 real*8 f, dfdra
40 dfdra = Bx*ra13
44 subroutine x_uks_s(ra,rb,f,dfdra,dfdrb)
76 real*8 f, dfdra, dfdrb
83 dfdra = Bx*ra13
87 subroutine c_rks_vwn5(r,f,dfdra) argument
110 real*8 f, dfdra
172 dfdra = pp1 - n16*iv*pp2
200 real*8 f, dfdra, dfdrb
[all …]
H A Dlda.cc58 int x_rks_s__(const double *r__, double *f, double * dfdra) { in x_rks_s__() argument
79 *dfdra = ra13 * -1.24070098179880003333601362409556; in x_rks_s__()
86 int x_uks_s__(double *ra, double *rb, double *f, double *dfdra, double *dfdrb) { in x_uks_s__() argument
109 *dfdra = ra13 * -1.24070098179880003333601362409556; in x_uks_s__()
116 int c_rks_vwn5__(const double *r__, double *f, double * dfdra) { in c_rks_vwn5__() argument
174 *dfdra = pp1 - iv * .166666666666666666666666666666 * pp2; in c_rks_vwn5__()
181 int c_uks_vwn5__(double *ra, double *rb, double * f, double *dfdra, double *dfdrb) { in c_uks_vwn5__() argument
340 *dfdra = t1 + t2 * (1. - zeta); in c_uks_vwn5__()
H A Dxcfunctional_ldaonly.cc13 int x_rks_s__(const double *r__, double *f, double * dfdra);
14 int c_rks_vwn5__(const double *r__, double *f, double * dfdra);
15 int x_uks_s__(double *ra, double *rb, double *f, double *dfdra, double *dfdrb);
16 int c_uks_vwn5__(double *ra, double *rb, double *f, double *dfdra, double *dfdrb);
H A Dxcfunctional.h28 int x_rks_s__(const double *r__, double *f, double * dfdra); in operator()
29 int c_rks_vwn5__(const double *r__, double *f, double * dfdra); in operator()
/dports/science/madness/madness-ebb3fd7/src/apps/moldft/
H A Dlda.f1 subroutine x_rks_s(r,f,dfdra) argument
34 real*8 f, dfdra
40 dfdra = Bx*ra13
44 subroutine x_uks_s(ra,rb,f,dfdra,dfdrb)
76 real*8 f, dfdra, dfdrb
83 dfdra = Bx*ra13
87 subroutine c_rks_vwn5(r,f,dfdra) argument
110 real*8 f, dfdra
172 dfdra = pp1 - n16*iv*pp2
200 real*8 f, dfdra, dfdrb
[all …]
/dports/science/madness/madness-ebb3fd7/src/apps/chem/
H A Dlda.cc58 int x_rks_s__(const double *r__, double *f, double * dfdra) { in x_rks_s__() argument
79 *dfdra = ra13 * -1.24070098179880003333601362409556; in x_rks_s__()
86 int x_uks_s__(double *ra, double *rb, double *f, double *dfdra, double *dfdrb) { in x_uks_s__() argument
109 *dfdra = ra13 * -1.24070098179880003333601362409556; in x_uks_s__()
116 int c_rks_vwn5__(const double *r__, double *f, double * dfdra) { in c_rks_vwn5__() argument
174 *dfdra = pp1 - iv * .166666666666666666666666666666 * pp2; in c_rks_vwn5__()
181 int c_uks_vwn5__(double *ra, double *rb, double * f, double *dfdra, double *dfdrb) { in c_uks_vwn5__() argument
340 *dfdra = t1 + t2 * (1. - zeta); in c_uks_vwn5__()
H A Dxcfunctional_ldaonly.cc14 int x_rks_s__(const double *r__, double *f, double * dfdra);
15 int c_rks_vwn5__(const double *r__, double *f, double * dfdra);
16 int x_uks_s__(double *ra, double *rb, double *f, double *dfdra, double *dfdrb);
17 int c_uks_vwn5__(double *ra, double *rb, double *f, double *dfdra, double *dfdrb);
H A Dxcfunctional.h29 int x_rks_s__(const double *r__, double *f, double * dfdra); in operator()
30 int c_rks_vwn5__(const double *r__, double *f, double * dfdra); in operator()
/dports/science/ergo/ergo-3.8/source/dft/
H A Dfun-pz81.c108 real dfdra, dfdrb; in pz81a_first() local
141 ds->df1000 += factor*dfdra; in pz81a_first()
149 real dfdra, dfdrb; in pz81a_second() local
214 ds->df1000 += factor*dfdra; in pz81a_second()
225 real dfdra, dfdrb; in pz81a_third() local
334 ds->df1000 += factor*dfdra; in pz81a_third()
371 real dfdra, dfdrb; in pz81b_first() local
403 ds->df1000 += factor*dfdra; in pz81b_first()
411 real dfdra, dfdrb; in pz81b_second() local
474 ds->df1000 += factor*dfdra; in pz81b_second()
[all …]
H A Dfun-p86c.c148 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in p86c_first() local
213 dfdra = -0.5*t1*t2*t31*t33*t4*t40*(0.83333333333333*t39* in p86c_first()
227 ds->df1000 += factor*dfdra; in p86c_first()
237 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in p86c_second() local
398 dfdra = -0.5*t1*t37*t39*t4*t48*t49*t6+t55+t51+t40; in p86c_second()
454 ds->df1000 += factor*dfdra; in p86c_second()
480 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in p86c_third() local
901 dfdra = -0.5*t1*t37*t39*t4*t48*t49*t6+t55+t51+t40; in p86c_third()
1159 ds->df1000 += factor*dfdra; in p86c_third()
H A Dfun-pw91c.c182 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw91c_first() local
273 dfdra = t54; in pw91c_first()
295 ds->df1000 += factor*dfdra; in pw91c_first()
305 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw91c_second() local
532 dfdra = t66; in pw91c_second()
589 ds->df1000 += factor*dfdra; in pw91c_second()
615 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw91c_third() local
1167 dfdra = t66; in pw91c_third()
1247 ds->df1000 += factor*dfdra; in pw91c_third()
H A Dfun-pbec.c221 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pbec_first() local
384 dfdra = t5*(.0040078715083799*t11*t48*t50*t8*t97*(2.113341204250295* in pbec_first()
421 ds->df1000 += factor*dfdra; in pbec_first()
432 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pbec_second() local
881 dfdra = t5*(t129+t128+t127+t110+t109+t108+t107+t102+t97+ in pbec_second()
1120 ds->df1000 += factor*dfdra; in pbec_second()
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/
H A Dfun-pz81.c113 real dfdra, dfdrb; in pz81a_first() local
146 ds->df1000 += factor*dfdra; in pz81a_first()
154 real dfdra, dfdrb; in pz81a_second() local
219 ds->df1000 += factor*dfdra; in pz81a_second()
230 real dfdra, dfdrb; in pz81a_third() local
339 ds->df1000 += factor*dfdra; in pz81a_third()
376 real dfdra, dfdrb; in pz81b_first() local
408 ds->df1000 += factor*dfdra; in pz81b_first()
416 real dfdra, dfdrb; in pz81b_second() local
479 ds->df1000 += factor*dfdra; in pz81b_second()
[all …]
H A Dfun-wignerc.c126 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in wignerc_first() local
141 dfdra = -0.19672*rhob*t6*t4+t5+t3; in wignerc_first()
148 ds->df1000 += factor*dfdra; in wignerc_first()
159 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in wignerc_second() local
185 dfdra = -0.19672*rhob*t9*t7+t8+t5; in wignerc_second()
211 ds->df1000 += factor*dfdra; in wignerc_second()
238 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in wignerc_third() local
283 dfdra = -0.19672*rhob*t9*t7+t8+t5; in wignerc_third()
352 ds->df1000 += factor*dfdra; in wignerc_third()
489 dfdra = -0.19672*rhob*t9*t7+t8+t5; in wignerc_fourth()
[all …]
H A Dfun-b86.c93 real dfdra, dfdrb, dfdga, dfdgb, dfdab; in becke86_first() local
116 …dfdra = -1.2407009817988*t[4]*t[7]*pow(rhoa,.3333333333333333)-0.0099256078543904*t[1]*t[6]*t[7]*t… in becke86_first()
121 ds->df1000 += factor*dfdra; in becke86_first()
132 real dfdra, dfdrb, dfdga, dfdgb, dfdab; in becke86_second() local
173 …dfdra = -1.2407009817988*t[4]*t[7]*pow(rhoa,.3333333333333333)-0.0099256078543904*t[1]*t[6]*t[7]*t… in becke86_second()
193 ds->df1000 += factor*dfdra; in becke86_second()
219 real dfdra, dfdrb, dfdga, dfdgb, dfdab; in becke86_third() local
287 …dfdra = -1.2407009817988*t[4]*t[7]*pow(rhoa,.3333333333333333)-0.0099256078543904*t[1]*t[6]*t[7]*t… in becke86_third()
342 ds->df1000 += factor*dfdra; in becke86_third()
403 real dfdra, dfdrb, dfdga, dfdgb, dfdab; in becke86_fourth() local
[all …]
H A Dfun-pbex.c93 real dfdra, dfdrb, dfdga, dfdgb, dfdab; in pbex_first() local
113 ds->df1000 += factor*dfdra; in pbex_first()
124 real dfdra, dfdrb, dfdga, dfdgb, dfdab; in pbex_second() local
154 …dfdra = 0.5*(0.0071142131710504*t[1]*t[2]*t[4]*t[5]-0.24618625546067*t[6]*t[7]*pow(rhoa,0.33333333… in pbex_second()
174 ds->df1000 += factor*dfdra; in pbex_second()
200 real dfdra, dfdrb, dfdga, dfdgb, dfdab; in pbex_third() local
256 …dfdra = 0.5*(0.0071142131710504*t[1]*t[2]*t[4]*t[5]-0.24618625546067*t[6]*t[7]*pow(rhoa,0.33333333… in pbex_third()
311 ds->df1000 += factor*dfdra; in pbex_third()
372 real dfdra, dfdrb, dfdga, dfdgb, dfdab; in pbex_fourth() local
469 …dfdra = 0.5*(0.0071142131710504*t[1]*t[2]*t[5]*t[6]-0.24618625546067*t[7]*t[8]*pow(rhoa,0.33333333… in pbex_fourth()
[all …]
H A Dfun-p86c.c156 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in p86c_first() local
221 dfdra = -0.5*t1*t2*t31*t33*t4*t40*(0.83333333333333*t39* in p86c_first()
235 ds->df1000 += factor*dfdra; in p86c_first()
245 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in p86c_second() local
406 dfdra = -0.5*t1*t37*t39*t4*t48*t49*t6+t55+t51+t40; in p86c_second()
464 ds->df1000 += factor*dfdra; in p86c_second()
490 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in p86c_third() local
911 dfdra = -0.5*t1*t37*t39*t4*t48*t49*t6+t55+t51+t40; in p86c_third()
1176 ds->df1000 += factor*dfdra; in p86c_third()
H A Dfun-pw91c.c186 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw91c_first() local
277 dfdra = t54; in pw91c_first()
299 ds->df1000 += factor*dfdra; in pw91c_first()
309 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw91c_second() local
536 dfdra = t66; in pw91c_second()
595 ds->df1000 += factor*dfdra; in pw91c_second()
621 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw91c_third() local
1173 dfdra = t66; in pw91c_third()
1270 ds->df1000 += factor*dfdra; in pw91c_third()
H A Dfun-pw91nc.c183 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw91nc_first() local
270 dfdra = t51; in pw91nc_first()
291 ds->df1000 += factor*dfdra; in pw91nc_first()
302 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw91nc_second() local
522 dfdra = t66; in pw91nc_second()
579 ds->df1000 += factor*dfdra; in pw91nc_second()
606 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw91nc_third() local
1227 dfdra = t66; in pw91nc_third()
1385 ds->df1000 += factor*dfdra; in pw91nc_third()
H A Dfun-pbec.c228 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pbec_first() local
391 dfdra = t5*(.0040078715083799*t11*t48*t50*t8*t97*(2.113341204250295* in pbec_first()
428 ds->df1000 += factor*dfdra; in pbec_first()
439 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pbec_second() local
888 dfdra = t5*(t129+t128+t127+t110+t109+t108+t107+t102+t97+ in pbec_second()
1127 ds->df1000 += factor*dfdra; in pbec_second()
H A Dfun-wl90c.c108 real dfdra, dfdrb, dfdga, dfdgb, dfdab; in wl90c_first() local
141 ds->df1000 += factor*dfdra; in wl90c_first()
153 real dfdra, dfdrb, dfdga, dfdgb, dfdab; in wl90c_second() local
209 dfdra =-1.0*t[14]*t[18]*t[5]*t[9]+t[25]+0.5*t[18]*t[19]*t[22]*t[23]; in wl90c_second()
229 ds->df1000 += factor*dfdra; in wl90c_second()
256 real dfdra, dfdrb, dfdga, dfdgb, dfdab; in wl90c_third() local
381 dfdra = -1.0*t[14]*t[18]*t[5]*t[9]+t[25]+0.5*t[18]*t[19]*t[22]*t[23]; in wl90c_third()
436 ds->df1000 += factor*dfdra; in wl90c_third()
498 real dfdra, dfdrb, dfdga, dfdgb, dfdab; in wl90c_fourth() local
837 dfdra = -1.0*t[14]*t[18]*t[5]*t[9]+t[25]+0.5*t[18]*t[19]*t[22]*t[23]; in wl90c_fourth()
[all …]
H A Dfun-pw92ac.c148 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw92ac_first() local
221 ds->df1000 += factor*dfdra; in pw92ac_first()
232 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw92ac_second() local
361 dfdra = t43+0.004235*t1*t42; in pw92ac_second()
445 ds->df1000 += factor*dfdra; in pw92ac_second()
472 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw92ac_third() local
781 dfdra = t43+0.004235*t1*t42; in pw92ac_third()
1082 ds->df1000 += factor*dfdra; in pw92ac_third()
1145 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in pw92ac_fourth() local
1900 dfdra = t43+0.004235*t1*t42; in pw92ac_fourth()
[all …]
H A Dfun-b97-k.c261 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in b97_k_first() local
450 dfdra = t49*(-1.0*t37*t39*t27*t40*rhoa+t50*(t98+t90+t89+ in b97_k_first()
491 ds->df1000 += factor*dfdra; in b97_k_first()
502 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in b97_k_second() local
875 dfdra = t40*t27*t43*t28*t44*rhoa-0.03109*t19*t39*t28* in b97_k_second()
1021 ds->df1000 += factor*dfdra; in b97_k_second()
1048 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in b97_k_third() local
1791 dfdra = t40*t27*t44*t28*t45*rhoa-0.03109*t19*t39*t28* in b97_k_third()
2223 ds->df1000 += factor*dfdra; in b97_k_third()
2286 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in b97_k_fourth() local
[all …]
H A Dfun-b97.c262 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in b97_first() local
451 dfdra = t49*(-1.0*t37*t39*t27*t40*rhoa+t50*(t98+t90+t89+ in b97_first()
491 ds->df1000 += factor*dfdra; in b97_first()
502 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in b97_second() local
877 dfdra = t40*t27*t43*t28*t44*rhoa-0.03109*t19*t39*t28* in b97_second()
1022 ds->df1000 += factor*dfdra; in b97_second()
1049 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in b97_third() local
1794 dfdra = t40*t27*t44*t28*t45*rhoa-0.03109*t19*t39*t28* in b97_third()
2225 ds->df1000 += factor*dfdra; in b97_third()
2288 real dfdra, dfdrb, dfdga, dfdgb, dfdgab; in b97_fourth() local
[all …]
/dports/science/madness/madness-ebb3fd7/src/apps/hf/
H A Dlda.h88 dfdra) in x_rks_s__()
122 *dfdra = ra13 * -1.24070098179880003333601362409556; in x_rks_s__()
129 double *dfdra, double *dfdrb) in x_uks_s__() argument
163 *dfdra = ra13 * -1.24070098179880003333601362409556; in x_uks_s__()
170 dfdra) in c_rks_vwn5__()
243 *dfdra = pp1 - iv * .166666666666666666666666666666 * pp2; in c_rks_vwn5__()
250 f, double *dfdra, double *dfdrb) in c_uks_vwn5__() argument
414 *dfdra = t1 + t2 * (1. - zeta); in c_uks_vwn5__()

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