Changeset 8d0e6d6
- Timestamp:
- 11/19/09 11:29:11 (14 years ago)
- Branches:
- master
- Children:
- ffd2d46
- Parents:
- 5ae43a7
- File:
-
- 1 edited
Legend:
- Unmodified
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esolan.f
r5ae43a7 r8d0e6d6 44 44 45 45 46 integer nmol, ks0, ks2 47 Cf2py intent(in) nmol 48 46 49 parameter (ks0=mxat*(mxat+1)) 47 50 parameter (ks2=mxat+mxat) 48 49 dimension neib(0:mxat),vertex(ks0,4),ax(ks0,2), 50 & pol(mxat),neibp(0:mxat),as(mxat),ayx(ks0,2), 51 & ayx1(ks0),probe(ks0),dd(mxat),ddat(mxat,4),ivrx(ks0) 52 53 dimension grad(mxat,mxat,3),dadx(4,3),gp(4),dalp(4),dbet(4), 51 ! Functions 52 real*8 grnd 53 54 integer neib, neibp, ivrx, iv, ial, i, ij, j, iii, idi,ivr, ifu, 55 & ita2, ita3, ine, kk, j2, jkk, jjj, jj, jk, k, l, ll, 56 & nb, numat, nyx 57 real*8 vertex, ax, pol, as, ayx, ayx1, probe, dd, ddat, dadx, gp, 58 & dalp,dbet, daalp, dabet, vrx, dv, dx, dy, dz, dt, di, 59 & dii, ss, dta, dtb, di1, di2, gs, xold, yold, zold, 60 & energy, sss, a1, a, ab1, a2, aa, ac2, ac1, ab2, am2, 61 & am, aia, ak, alp, am1, ap1, amibe, amabe, amaal, amial, 62 & ang, D, ddp, cf, b2, arg2, arg1, ap2, b, b1, b2c2, ca, 63 & ba, bcd, bc, bet, c1, c, c2, cc, sfcg, caba, cg, cfsg, 64 & cfcg, daba, ct, cs, d1, d2, dbe, dal, dcotbma, dcbet, 65 & dcalp, dcbetmalp, dcbetpalp, ddp2, div, dsbetmalp, 66 & dsalp, dsbet, yy, dsbetpalp, enr, p1, p2, r42, r22, 67 & r22p, r2, pom, prob, r, r42p, ratom, rr, s, sfsg, sf, 68 & sg, vv1, t, ufi, tt, uga, uv, vv, vv2, wv, xx, xv, yv, 69 & zz, zv 70 dimension neib(0:mxat),neibp(0:mxat),ivrx(ks0) 71 dimension vertex(ks0,4),ax(ks0,2), 72 & pol(mxat),as(mxat),ayx(ks0,2), 73 & ayx1(ks0),probe(ks0),dd(mxat),ddat(mxat,4) 74 dimension dadx(4,3),gp(4),dalp(4),dbet(4), 54 75 & daalp(4),dabet(4),vrx(ks0,4),dv(4),dx(4),dy(4),dz(4),dt(4), 55 76 & di(4),dii(4,3),ss(mxat),dta(4),dtb(4),di1(4),di2(4),gs(3) … … 57 78 integer ta2(0:mxat),ta3(0:mxat),fullarc(0:mxat),al(0:ks2) 58 79 real*8 neibor(mxat,4) 80 81 real*8, dimension(:, :, :), allocatable :: grad 82 83 allocate(grad(mxat, mxat, 3)) 59 84 60 85 … … 1013 1038 1014 1039 esolan=sss 1015 1040 1041 deallocate(grad) 1016 1042 ! close(3) 1017 1043 return
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