- Timestamp:
- 11/19/09 11:29:41 (14 years ago)
- Branches:
- master
- Children:
- 38d77eb
- Parents:
- 6650a56
- File:
-
- 1 edited
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opereg.f
r6650a56 r32289cd 4 4 ! 5 5 ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann, 6 ! Shura Hayryan, Chin-Ku 6 ! Shura Hayryan, Chin-Ku 7 7 ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann, 8 8 ! Jan H. Meinke, Sandipan Mohanty … … 33 33 include 'INCL.H' 34 34 include 'INCP.H' 35 36 double precision xfvr, yfvr, zfvr, xfrvr, yfrvr, zfrvr, x1, y1, z1 37 double precision a, sa, ca, xk, yk, zk, xi, yi, zi, xji, yji, zji 38 double precision dx, dy, dz, x, y, z, xfat, yfat, zfat, xfrat 39 double precision yfrat, zfrat, xb, yb, zb, ex, ey, ez, xfiv, yfiv 40 double precision zfiv, xfriv, yfriv, zfriv 41 42 integer ntlvr, nml, ix2, ifivr, ilavr, i, ii, j, i1s, i1a, io, iv 43 integer it, ia, ib, i2s, ims, i1, i2, i2a, iad, lad, ivw, i14 35 44 36 45 dimension xfat(mxat),yfat(mxat),zfat(mxat), … … 100 109 101 110 eyrg = eyrg + xji**2 + yji**2 + zji**2 ! The regularization energy is just 102 ! the sum over the atom distances 111 ! the sum over the atom distances 103 112 ! squared. 104 113 … … 303 312 include 'INCL.H' 304 313 314 double precision del, pro, gdn, enyreg 315 316 integer ii, nml, i 317 305 318 parameter (del=1.d-7) 306 319 … … 339 352 340 353 include 'INCL.H' 354 355 double precision del, vlvrx, ovr, eynw, enyreg, gdn, gda 356 357 integer i, it, iv, nml 341 358 342 359 parameter (del=1.d-6)
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