1
Subroutine xc_xm11(tol_rho, fac,lfac,nlfac, rho, delrho,
2
& Amat, Cmat, nq, ipol, Ex,
3
& qwght, ldew, func, tau, Mmat, ijzy)
7
c$Id: xc_xm11.F 23096 2012-11-14 01:09:04Z edo $
11
c**********************************************************************c
13
c xc_xm11 evaluates the exchange part of the M08 and M11 suite of c
14
c functionals on the grid. c
15
c !!! Second derivatives are not available yet. c
17
c Ref: (a) Zhao, Y. and Truhlar, D. G. JCTC, 2008, 4 , 1849 c
18
c (b) Peverati, R. and Truhlar, D. G. J.P.C.Lett. 2011, 2, 2810 c
19
c (c) Peverati, R. and Truhlar, D. G. J.P.C.Lett. 2011, 3, 117 c
21
c ijzy - 1 M08-HX (a) c
22
c ijzy - 2 M08-SO (a) c
24
c ijzy - 4 M11-L (c) c
26
c Coded by Roberto Peverati (12/11) c
28
c**********************************************************************c
32
double precision fac, Ex
34
logical lfac, nlfac,ldew, uselc
35
double precision func(*) ! value of the functional [output]
37
c Charge Density & Its Cube Root
39
double precision rho(nq,ipol*(ipol+1)/2)
41
c Charge Density Gradient
43
double precision delrho(nq,3,ipol)
47
double precision qwght(nq)
49
c Sampling Matrices for the XC Potential & Energy
51
double precision Amat(nq,ipol), Cmat(nq,*), Mmat(nq,*)
52
double precision tol_rho, pi
54
c kinetic energy density or tau
56
double precision tau(nq,ipol)
57
double precision tauN,tauu,DTol
59
c functional derivatives
61
double precision dWdT, dTdR, dTdTau
63
c Intermediate derivative results, etc.
67
double precision Ax, s, s2
68
double precision kapa,kapas,mu,mus
70
double precision f0,f1,f2,f3,f4,f5,f6,f7,f8,f9,f10,f11
71
double precision F1o3,F2o3,F3o5,F4o3,F5o3,F48,F81
72
double precision Fsig1, Fsig2, Fsig3, Fsig4, Fx1, Fx2
73
double precision ElSR, ElLR
75
double precision GGA1, GGA2, GGA3, GGA4
76
double precision Emu, X, deno
77
double precision ds2drho, ds2dg, dfx1ds2
78
double precision dfx2ds2, df1dw
79
double precision dfx1drho,dfx1dg,dfx2drho,dfx2dg,df2dw
80
double precision df3dw, df4dw, delsrdr, dellrdr
81
double precision dgga1dr, dgga2dr, dgga3dr, dgga4dr
82
double precision df1dr, df1dtau, df2dr, df2dtau
83
double precision df3dr, df3dtau, df4dr, df4dtau
84
double precision dgga1dg, dgga2dg, dgga3dg, dgga4dg
86
double precision at00,at01,at02,at03,at04,at05,at06
87
double precision at07,at08,at09,at10,at11
88
double precision bt00,bt01,bt02,bt03,bt04,bt05,bt06
89
double precision bt07,bt08,bt09,bt10,bt11
90
double precision ct00,ct01,ct02,ct03,ct04,ct05,ct06
91
double precision ct07,ct08,ct09,ct10,ct11
92
double precision dt00,dt01,dt02,dt03,dt04,dt05,dt06
93
double precision dt07,dt08,dt09,dt10,dt11
94
double precision rho43, rho13, rhoo, rho53
95
double precision Gamma2, Gamma
96
double precision TauUEG, Tsig, Wsig, W1, W2, W3, W4, W5, W6
97
double precision W7, W8, W9, W10, W11
99
parameter( F0=0.0D+00, F1=1.0D+00, F2=2.0D+00,
100
$ F3=3.0D+00, F4=4.0D+00, F5=5.0D+00,
101
$ F6=6.0D+00, F7=7.0D+00, F8=8.0D+00,
102
$ F9=9.0D+00, F10=10.0D+00,F11=11.0D+00)
158
C Parameters for M08-HX
187
elseif (ijzy.eq.2) then
188
C Parameters for M08-SO
217
elseif (ijzy.eq.3) then
219
at00= -0.18399900D+00
220
at01= -1.39046703D+01
223
at04= -5.19625696D+01
225
at06= -6.94775730D+00
226
at07= -1.58465014D+02
227
at08= -1.48447565D+00
229
at10= -1.34714184D+01
234
bt02= -1.27998304D+01
235
bt03= -2.93428814D+01
237
bt05= -2.27604866D+01
238
bt06= -1.02769340D+01
241
bt09= -5.56825639D+01
248
elseif (ijzy.eq.4) then
249
C Parameters for M11-L
314
Ax = -(F3/F2) * (F4o3*Pi)**(-F1o3)
324
c ======> SPIN-RESTRICTED <======
330
if (rho(n,1).lt.DTol) goto 10
337
if(taun.lt.dtol) goto 10
339
TAUUEG=F3O5*((F6*PI*PI)**F2O3)*RHO53
341
Wsig =(Tsig - F1)/(Tsig + F1)
353
Fsig1 =(at00 + at01*W1 + at02*W2 + at03*W3
354
$ + at04*W4 + at05*W5 + at06*W6 + at07*W7
355
$ + at08*W8 + at09*W9 + at10*W10+ at11*W11)
356
Fsig2 =(bt00 + bt01*W1 + bt02*W2 + bt03*W3
357
$ + bt04*W4 + bt05*W5 + bt06*W6 + bt07*W7
358
$ + bt08*W8 + bt09*W9 + bt10*W10+ bt11*W11)
359
Fsig3 =(ct00 + ct01*W1 + ct02*W2 + ct03*W3
360
$ + ct04*W4 + ct05*W5 + ct06*W6 + ct07*W7
361
$ + ct08*W8 + ct09*W9 + ct10*W10+ ct11*W11)
362
Fsig4 =(dt00 + dt01*W1 + dt02*W2 + dt03*W3
363
$ + dt04*W4 + dt05*W5 + dt06*W6 + dt07*W7
364
$ + dt08*W8 + dt09*W9 + dt10*W10+ dt11*W11)
366
Gamma2 =(delrho(n,1,1)*delrho(n,1,1) +
367
& delrho(n,2,1)*delrho(n,2,1) +
368
& delrho(n,3,1)*delrho(n,3,1))/F4
369
Gamma = dsqrt(Gamma2)
370
if(gamma.lt.dtol) goto 10
373
S = X/(F48*PI*PI)**F1o3
375
Deno = (F1 + Mu*s2/kapa)
376
fx1=F1+kapa*(F1-F1/Deno)
377
fx2=F1+kapas*(F1-DExp(-Mus*s2/kapas))
379
CALL LRCLSDA(EMU,RHOO,ElSR,PDUM)
390
Ex = Ex +F2*(GGA1*Fsig1 + GGA2*Fsig2
391
$ + GGA3*Fsig3 + GGA4*Fsig4)*qwght(n)
392
if(ldew) func(n)=func(n)+F2*(GGA1*Fsig1+GGA2*Fsig2
393
$ + GGA3*Fsig3+GGA4*Fsig4)
396
c functional derivatives
398
ds2dRho = -(F8/F3) * s2/rhoo
401
dfx1ds2 = Mu*(F1/(Deno*Deno))
402
dfx1dRho = dfx1ds2*ds2dRho
403
dfx1dG = dfx1ds2*ds2dG
405
dfx2ds2 = Mus*DExp(-Mus*s2/kapas)
406
dfx2dRho = dfx2ds2*ds2dRho
407
dfx2dG = dfx2ds2*ds2dG
409
dF1dW = (at01 + F2*at02*W1 + F3*at03*W2
410
$ + F4*at04*W3 + F5*at05*W4
411
$ + F6*at06*W5 + F7*at07*W6
412
$ + F8*at08*W7 + F9*at09*W8
413
$ + F10*at10*W9+F11*at11*W10)
414
dF2dW = (bt01 + F2*bt02*W1 + F3*bt03*W2
415
$ + F4*bt04*W3 + F5*bt05*W4
416
$ + F6*bt06*W5 + F7*bt07*W6
417
$ + F8*bt08*W7 + F9*bt09*W8
418
$ + F10*Bt10*W9+F11*Bt11*W10)
419
dF3dW = (ct01 + F2*ct02*W1 + F3*ct03*W2
420
$ + F4*ct04*W3 + F5*ct05*W4
421
$ + F6*ct06*W5 + F7*ct07*W6
422
$ + F8*ct08*W7 + F9*ct09*W8
423
$ + F10*ct10*W9+F11*ct11*W10)
424
dF4dW = (dt01 + F2*dt02*W1 + F3*dt03*W2
425
$ + F4*dt04*W3 + F5*dt05*W4
426
$ + F6*dt06*W5 + F7*dt07*W6
427
$ + F8*dt08*W7 + F9*dt09*W8
428
$ + F10*dt10*W9+F11*dt11*W10)
430
dWdT = F2/((F1 + Tsig)**F2)
431
dTdR = ((F6*PI*PI)**F2o3)*(rhoo**F2o3)/tauN
432
dTdTau = -TauUEG/tauN**F2
436
dElLRdR = Ax*F4o3*Rho13-PDUM
438
dElSRdR=Ax*F4o3*Rho13
441
dGGA1dR = dElSRdR*fx1 + ElSR*dfx1dRho
442
dGGA2dR = dElSRdR*fx2 + ElSR*dfx2dRho
443
dGGA3dR = dElLRdR*fx1 + ElLR*dfx1dRho
444
dGGA4dR = dElLRdR*fx2 + ElLR*dfx2dRho
446
dF1dR = dF1dW*dWdT*dTdR
447
dF1dTau=dF1dW*dWdT*dTdTau
448
dF2dR = dF2dW*dWdT*dTdR
449
dF2dTau=dF2dW*dWdT*dTdTau
450
dF3dR = dF3dW*dWdT*dTdR
451
dF3dTau=dF3dW*dWdT*dTdTau
452
dF4dR = dF4dW*dWdT*dTdR
453
dF4dTau=dF4dW*dWdT*dTdTau
455
dGGA1dG = ElSR*dfx1dG
456
dGGA2dG = ElSR*dfx2dG
457
dGGA3dG = ElLR*dfx1dG
458
dGGA4dG = ElLR*dfx2dG
460
Amat(n,1) = Amat(n,1) +dGGA1dR*Fsig1 + GGA1*dF1dR
461
$ +dGGA2dR*Fsig2 + GGA2*dF2dR
462
$ +dGGA3dR*Fsig3 + GGA3*dF3dR
463
$ +dGGA4dR*Fsig4 + GGA4*dF4dR
464
Cmat(n,1)= Cmat(n,1) +dGGA1dG*Fsig1 + dGGA2dG*Fsig2
465
$ +dGGA3dG*Fsig3 + dGGA4dG*Fsig4
466
Mmat(n,1)= Mmat(n,1) +GGA1*dF1dTau + GGA2*dF2dTau
467
$ +GGA3*dF3dTau + GGA4*dF4dTau
471
c UUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUUnrestricted
474
c ======> SPIN-UNRESTRICTED <======
477
c use spin density functional theory ie n-->2n
478
c Ex=(1/2)Ex[2*alpha] + (1/2)Ex[2*beta]
483
if (rho(n,1).lt.DTol) goto 20
484
if (rho(n,2).lt.DTol) goto 25
492
if(taun.lt.dtol) goto 25
494
TAUUEG=F3O5*((F6*PI*PI)**F2O3)*RHO53
496
Wsig =(Tsig - F1)/(Tsig + F1)
508
Fsig1 =(at00 + at01*W1 + at02*W2 + at03*W3
509
$ + at04*W4 + at05*W5 + at06*W6 + at07*W7
510
$ + at08*W8 + at09*W9 + at10*W10+ at11*W11)
511
Fsig2 =(bt00 + bt01*W1 + bt02*W2 + bt03*W3
512
$ + bt04*W4 + bt05*W5 + bt06*W6 + bt07*W7
513
$ + bt08*W8 + bt09*W9 + bt10*W10+ bt11*W11)
514
Fsig3 =(ct00 + ct01*W1 + ct02*W2 + ct03*W3
515
$ + ct04*W4 + ct05*W5 + ct06*W6 + ct07*W7
516
$ + ct08*W8 + ct09*W9 + ct10*W10+ ct11*W11)
517
Fsig4 =(dt00 + dt01*W1 + dt02*W2 + dt03*W3
518
$ + dt04*W4 + dt05*W5 + dt06*W6 + dt07*W7
519
$ + dt08*W8 + dt09*W9 + dt10*W10+ dt11*W11)
521
Gamma2 =(delrho(n,1,1)*delrho(n,1,1) +
522
& delrho(n,2,1)*delrho(n,2,1) +
523
& delrho(n,3,1)*delrho(n,3,1))
524
Gamma = dsqrt(Gamma2)
525
if(gamma.lt.dtol) goto 25
528
S = X/(F48*PI*PI)**F1o3
530
Deno = (F1 + Mu*s2/kapa)
531
fx1=F1+kapa*(F1-F1/Deno)
532
fx2=F1+kapas*(F1-DExp(-Mus*s2/kapas))
534
CALL LRCLSDA(EMU,RHOO,ElSR,PDUM)
545
Ex = Ex + (GGA1*Fsig1 + GGA2*Fsig2
546
$ + GGA3*Fsig3 + GGA4*Fsig4)*qwght(n)
547
if(ldew) func(n)=func(n)+ (GGA1*Fsig1+GGA2*Fsig2
548
$ + GGA3*Fsig3+GGA4*Fsig4)
550
c functional derivatives
552
ds2dRho = -(F8/F3) * s2/rhoo
555
dfx1ds2 = Mu*(F1/(Deno*Deno))
556
dfx1dRho = dfx1ds2*ds2dRho
557
dfx1dG = dfx1ds2*ds2dG
559
dfx2ds2 = Mus*DExp(-Mus*s2/kapas)
560
dfx2dRho = dfx2ds2*ds2dRho
561
dfx2dG = dfx2ds2*ds2dG
563
dF1dW = (at01 + F2*at02*W1 + F3*at03*W2
564
$ + F4*at04*W3 + F5*at05*W4
565
$ + F6*at06*W5 + F7*at07*W6
566
$ + F8*at08*W7 + F9*at09*W8
567
$ + F10*at10*W9+F11*at11*W10)
568
dF2dW = (bt01 + F2*bt02*W1 + F3*bt03*W2
569
$ + F4*bt04*W3 + F5*bt05*W4
570
$ + F6*bt06*W5 + F7*bt07*W6
571
$ + F8*bt08*W7 + F9*bt09*W8
572
$ + F10*Bt10*W9+F11*Bt11*W10)
573
dF3dW = (ct01 + F2*ct02*W1 + F3*ct03*W2
574
$ + F4*ct04*W3 + F5*ct05*W4
575
$ + F6*ct06*W5 + F7*ct07*W6
576
$ + F8*ct08*W7 + F9*ct09*W8
577
$ + F10*ct10*W9+F11*ct11*W10)
578
dF4dW = (dt01 + F2*dt02*W1 + F3*dt03*W2
579
$ + F4*dt04*W3 + F5*dt05*W4
580
$ + F6*dt06*W5 + F7*dt07*W6
581
$ + F8*dt08*W7 + F9*dt09*W8
582
$ + F10*dt10*W9+F11*dt11*W10)
584
dWdT = F2/((F1 + Tsig)**F2)
585
dTdR = ((F6*PI*PI)**F2o3)*(rhoo**F2o3)/tauN
586
dTdTau = -TauUEG/tauN**F2
590
dElLRdR = Ax*F4o3*Rho13-PDUM
592
dElSRdR=Ax*F4o3*Rho13
595
dGGA1dR = dElSRdR*fx1 + ElSR*dfx1dRho
596
dGGA2dR = dElSRdR*fx2 + ElSR*dfx2dRho
597
dGGA3dR = dElLRdR*fx1 + ElLR*dfx1dRho
598
dGGA4dR = dElLRdR*fx2 + ElLR*dfx2dRho
600
dF1dR = dF1dW*dWdT*dTdR
601
dF1dTau=dF1dW*dWdT*dTdTau
602
dF2dR = dF2dW*dWdT*dTdR
603
dF2dTau=dF2dW*dWdT*dTdTau
604
dF3dR = dF3dW*dWdT*dTdR
605
dF3dTau=dF3dW*dWdT*dTdTau
606
dF4dR = dF4dW*dWdT*dTdR
607
dF4dTau=dF4dW*dWdT*dTdTau
609
dGGA1dG = ElSR*dfx1dG
610
dGGA2dG = ElSR*dfx2dG
611
dGGA3dG = ElLR*dfx1dG
612
dGGA4dG = ElLR*dfx2dG
614
Amat(n,1) = Amat(n,1) +dGGA1dR*Fsig1 + GGA1*dF1dR
615
$ +dGGA2dR*Fsig2 + GGA2*dF2dR
616
$ +dGGA3dR*Fsig3 + GGA3*dF3dR
617
$ +dGGA4dR*Fsig4 + GGA4*dF4dR
618
Cmat(n,1)= Cmat(n,1) +dGGA1dG*Fsig1 + dGGA2dG*Fsig2
619
$ +dGGA3dG*Fsig3 + dGGA4dG*Fsig4
620
Mmat(n,1)= Mmat(n,1) +GGA1*dF1dTau + GGA2*dF2dTau
621
$ +GGA3*dF3dTau + GGA4*dF4dTau
627
if (rho(n,3).lt.DTol) goto 20
636
if(taun.lt.dtol) goto 20
638
TAUUEG=F3O5*((F6*PI*PI)**F2O3)*RHO53
640
Wsig =(Tsig - F1)/(Tsig + F1)
652
Fsig1 =(at00 + at01*W1 + at02*W2 + at03*W3
653
$ + at04*W4 + at05*W5 + at06*W6 + at07*W7
654
$ + at08*W8 + at09*W9 + at10*W10+ at11*W11)
655
Fsig2 =(bt00 + bt01*W1 + bt02*W2 + bt03*W3
656
$ + bt04*W4 + bt05*W5 + bt06*W6 + bt07*W7
657
$ + bt08*W8 + bt09*W9 + bt10*W10+ bt11*W11)
658
Fsig3 =(ct00 + ct01*W1 + ct02*W2 + ct03*W3
659
$ + ct04*W4 + ct05*W5 + ct06*W6 + ct07*W7
660
$ + ct08*W8 + ct09*W9 + ct10*W10+ ct11*W11)
661
Fsig4 =(dt00 + dt01*W1 + dt02*W2 + dt03*W3
662
$ + dt04*W4 + dt05*W5 + dt06*W6 + dt07*W7
663
$ + dt08*W8 + dt09*W9 + dt10*W10+ dt11*W11)
665
Gamma2 =(delrho(n,1,2)*delrho(n,1,2) +
666
& delrho(n,2,2)*delrho(n,2,2) +
667
& delrho(n,3,2)*delrho(n,3,2))
668
Gamma = dsqrt(Gamma2)
669
if(gamma.lt.dtol) goto 20
672
S = X/(F48*PI*PI)**F1o3
674
Deno = (F1 + Mu*s2/kapa)
675
fx1=F1+kapa*(F1-F1/Deno)
676
fx2=F1+kapas*(F1-DExp(-Mus*s2/kapas))
678
CALL LRCLSDA(EMU,RHOO,ElSR,PDUM)
689
Ex = Ex + (GGA1*Fsig1 + GGA2*Fsig2
690
$ + GGA3*Fsig3 + GGA4*Fsig4)*qwght(n)
691
if(ldew) func(n)=func(n)+ (GGA1*Fsig1+GGA2*Fsig2
692
$ + GGA3*Fsig3+GGA4*Fsig4)
695
c functional derivatives
697
ds2dRho = -(F8/F3) * s2/rhoo
700
dfx1ds2 = Mu*(F1/(Deno*Deno))
701
dfx1dRho = dfx1ds2*ds2dRho
702
dfx1dG = dfx1ds2*ds2dG
704
dfx2ds2 = Mus*DExp(-Mus*s2/kapas)
705
dfx2dRho = dfx2ds2*ds2dRho
706
dfx2dG = dfx2ds2*ds2dG
708
dF1dW = (at01 + F2*at02*W1 + F3*at03*W2
709
$ + F4*at04*W3 + F5*at05*W4
710
$ + F6*at06*W5 + F7*at07*W6
711
$ + F8*at08*W7 + F9*at09*W8
712
$ + F10*at10*W9+F11*at11*W10)
713
dF2dW = (bt01 + F2*bt02*W1 + F3*bt03*W2
714
$ + F4*bt04*W3 + F5*bt05*W4
715
$ + F6*bt06*W5 + F7*bt07*W6
716
$ + F8*bt08*W7 + F9*bt09*W8
717
$ + F10*Bt10*W9+F11*Bt11*W10)
718
dF3dW = (ct01 + F2*ct02*W1 + F3*ct03*W2
719
$ + F4*ct04*W3 + F5*ct05*W4
720
$ + F6*ct06*W5 + F7*ct07*W6
721
$ + F8*ct08*W7 + F9*ct09*W8
722
$ + F10*ct10*W9+F11*ct11*W10)
723
dF4dW = (dt01 + F2*dt02*W1 + F3*dt03*W2
724
$ + F4*dt04*W3 + F5*dt05*W4
725
$ + F6*dt06*W5 + F7*dt07*W6
726
$ + F8*dt08*W7 + F9*dt09*W8
727
$ + F10*dt10*W9+F11*dt11*W10)
729
dWdT = F2/((F1 + Tsig)**F2)
730
dTdR = ((F6*PI*PI)**F2o3)*(rhoo**F2o3)/tauN
731
dTdTau = -TauUEG/tauN**F2
735
dElLRdR = Ax*F4o3*Rho13-PDUM
737
dElSRdR=Ax*F4o3*Rho13
740
dGGA1dR = dElSRdR*fx1 + ElSR*dfx1dRho
741
dGGA2dR = dElSRdR*fx2 + ElSR*dfx2dRho
742
dGGA3dR = dElLRdR*fx1 + ElLR*dfx1dRho
743
dGGA4dR = dElLRdR*fx2 + ElLR*dfx2dRho
745
dF1dR = dF1dW*dWdT*dTdR
746
dF1dTau=dF1dW*dWdT*dTdTau
747
dF2dR = dF2dW*dWdT*dTdR
748
dF2dTau=dF2dW*dWdT*dTdTau
749
dF3dR = dF3dW*dWdT*dTdR
750
dF3dTau=dF3dW*dWdT*dTdTau
751
dF4dR = dF4dW*dWdT*dTdR
752
dF4dTau=dF4dW*dWdT*dTdTau
754
dGGA1dG = ElSR*dfx1dG
755
dGGA2dG = ElSR*dfx2dG
756
dGGA3dG = ElLR*dfx1dG
757
dGGA4dG = ElLR*dfx2dG
759
Amat(n,2) = Amat(n,2) +dGGA1dR*Fsig1 + GGA1*dF1dR
760
$ +dGGA2dR*Fsig2 + GGA2*dF2dR
761
$ +dGGA3dR*Fsig3 + GGA3*dF3dR
762
$ +dGGA4dR*Fsig4 + GGA4*dF4dR
763
Cmat(n,3)= Cmat(n,3) +dGGA1dG*Fsig1 + dGGA2dG*Fsig2
764
$ +dGGA3dG*Fsig3 + dGGA4dG*Fsig4
765
Mmat(n,2)= Mmat(n,2) +GGA1*dF1dTau + GGA2*dF2dTau
766
$ +GGA3*dF3dTau + GGA4*dF4dTau
773
Subroutine xc_xm11_d2()
774
call errquit(' not coded ',0,0)
778
SUBROUTINE LRCLSDA(Emu,Rho,F,D1F)
780
c***********************************************
783
c Emu - Value of mu (or omega)
787
c F - Functional value
788
c D1F - First derivative
790
c***********************************************
792
IMPLICIT REAL*8 (a-h,o-z)
793
Save F1, F2, F3, F4, F5, F6, F7, F8, F9
794
DATA F1/1.0D+00/,F2/2.0D+00/,F3/3.0D+00/,F4/4.0D+00/,F5/5.0D+00/,
795
$ F6/6.0D+00/,F7/7.0D+00/,F8/8.0D+00/,F9/9.0D+00/
797
PARAMETER( PI = 3.1415926535897932384626433832795D+00 )
806
AX = -(F3/F2) * (F4o3*PI)**(-F1o3)
807
Cmu = (F6*Pi**F2)**F1o3
812
tmu = Emu/(F2*Cmu*Rho13)
817
ERFV = DErf( F1o2/tmu)
818
dtmudR = -F1o3*tmu / Rho
820
Fsr = F1-F4o3*tmu*(-F6*tmu+F8*tmu3+W*
821
$ (F4*tmu-F8*tmu3)+F2*PI12*ERFV)
822
dFsrdtmu = F8o3*(F2*tmu*(F3-F8*tmu2+W*
823
$ (-F1+F8*tmu2))-PI12*ERFV)
826
D1F = Ax*F4o3*Rho13*Fsr + Ax*Rho43*(dFsrdtmu*dtmudR)