| c--------------------------------------------------------------------- |
| c--------------------------------------------------------------------- |
| |
| subroutine set_constants |
| |
| c--------------------------------------------------------------------- |
| c--------------------------------------------------------------------- |
| |
| include 'header.h' |
| |
| ce(1,1) = 2.0d0 |
| ce(1,2) = 0.0d0 |
| ce(1,3) = 0.0d0 |
| ce(1,4) = 4.0d0 |
| ce(1,5) = 5.0d0 |
| ce(1,6) = 3.0d0 |
| ce(1,7) = 0.5d0 |
| ce(1,8) = 0.02d0 |
| ce(1,9) = 0.01d0 |
| ce(1,10) = 0.03d0 |
| ce(1,11) = 0.5d0 |
| ce(1,12) = 0.4d0 |
| ce(1,13) = 0.3d0 |
| |
| ce(2,1) = 1.0d0 |
| ce(2,2) = 0.0d0 |
| ce(2,3) = 0.0d0 |
| ce(2,4) = 0.0d0 |
| ce(2,5) = 1.0d0 |
| ce(2,6) = 2.0d0 |
| ce(2,7) = 3.0d0 |
| ce(2,8) = 0.01d0 |
| ce(2,9) = 0.03d0 |
| ce(2,10) = 0.02d0 |
| ce(2,11) = 0.4d0 |
| ce(2,12) = 0.3d0 |
| ce(2,13) = 0.5d0 |
| |
| ce(3,1) = 2.0d0 |
| ce(3,2) = 2.0d0 |
| ce(3,3) = 0.0d0 |
| ce(3,4) = 0.0d0 |
| ce(3,5) = 0.0d0 |
| ce(3,6) = 2.0d0 |
| ce(3,7) = 3.0d0 |
| ce(3,8) = 0.04d0 |
| ce(3,9) = 0.03d0 |
| ce(3,10) = 0.05d0 |
| ce(3,11) = 0.3d0 |
| ce(3,12) = 0.5d0 |
| ce(3,13) = 0.4d0 |
| |
| ce(4,1) = 2.0d0 |
| ce(4,2) = 2.0d0 |
| ce(4,3) = 0.0d0 |
| ce(4,4) = 0.0d0 |
| ce(4,5) = 0.0d0 |
| ce(4,6) = 2.0d0 |
| ce(4,7) = 3.0d0 |
| ce(4,8) = 0.03d0 |
| ce(4,9) = 0.05d0 |
| ce(4,10) = 0.04d0 |
| ce(4,11) = 0.2d0 |
| ce(4,12) = 0.1d0 |
| ce(4,13) = 0.3d0 |
| |
| ce(5,1) = 5.0d0 |
| ce(5,2) = 4.0d0 |
| ce(5,3) = 3.0d0 |
| ce(5,4) = 2.0d0 |
| ce(5,5) = 0.1d0 |
| ce(5,6) = 0.4d0 |
| ce(5,7) = 0.3d0 |
| ce(5,8) = 0.05d0 |
| ce(5,9) = 0.04d0 |
| ce(5,10) = 0.03d0 |
| ce(5,11) = 0.1d0 |
| ce(5,12) = 0.3d0 |
| ce(5,13) = 0.2d0 |
| |
| c1 = 1.4d0 |
| c2 = 0.4d0 |
| c3 = 0.1d0 |
| c4 = 1.0d0 |
| c5 = 1.4d0 |
| |
| bt = dsqrt(0.5d0) |
| |
| dnxm1 = 1.0d0 / dble(grid_points(1)-1) |
| dnym1 = 1.0d0 / dble(grid_points(2)-1) |
| dnzm1 = 1.0d0 / dble(grid_points(3)-1) |
| |
| c1c2 = c1 * c2 |
| c1c5 = c1 * c5 |
| c3c4 = c3 * c4 |
| c1345 = c1c5 * c3c4 |
| |
| conz1 = (1.0d0-c1c5) |
| |
| tx1 = 1.0d0 / (dnxm1 * dnxm1) |
| tx2 = 1.0d0 / (2.0d0 * dnxm1) |
| tx3 = 1.0d0 / dnxm1 |
| |
| ty1 = 1.0d0 / (dnym1 * dnym1) |
| ty2 = 1.0d0 / (2.0d0 * dnym1) |
| ty3 = 1.0d0 / dnym1 |
| |
| tz1 = 1.0d0 / (dnzm1 * dnzm1) |
| tz2 = 1.0d0 / (2.0d0 * dnzm1) |
| tz3 = 1.0d0 / dnzm1 |
| |
| dx1 = 0.75d0 |
| dx2 = 0.75d0 |
| dx3 = 0.75d0 |
| dx4 = 0.75d0 |
| dx5 = 0.75d0 |
| |
| dy1 = 0.75d0 |
| dy2 = 0.75d0 |
| dy3 = 0.75d0 |
| dy4 = 0.75d0 |
| dy5 = 0.75d0 |
| |
| dz1 = 1.0d0 |
| dz2 = 1.0d0 |
| dz3 = 1.0d0 |
| dz4 = 1.0d0 |
| dz5 = 1.0d0 |
| |
| dxmax = dmax1(dx3, dx4) |
| dymax = dmax1(dy2, dy4) |
| dzmax = dmax1(dz2, dz3) |
| |
| dssp = 0.25d0 * dmax1(dx1, dmax1(dy1, dz1) ) |
| |
| c4dssp = 4.0d0 * dssp |
| c5dssp = 5.0d0 * dssp |
| |
| dttx1 = dt*tx1 |
| dttx2 = dt*tx2 |
| dtty1 = dt*ty1 |
| dtty2 = dt*ty2 |
| dttz1 = dt*tz1 |
| dttz2 = dt*tz2 |
| |
| c2dttx1 = 2.0d0*dttx1 |
| c2dtty1 = 2.0d0*dtty1 |
| c2dttz1 = 2.0d0*dttz1 |
| |
| dtdssp = dt*dssp |
| |
| comz1 = dtdssp |
| comz4 = 4.0d0*dtdssp |
| comz5 = 5.0d0*dtdssp |
| comz6 = 6.0d0*dtdssp |
| |
| c3c4tx3 = c3c4*tx3 |
| c3c4ty3 = c3c4*ty3 |
| c3c4tz3 = c3c4*tz3 |
| |
| dx1tx1 = dx1*tx1 |
| dx2tx1 = dx2*tx1 |
| dx3tx1 = dx3*tx1 |
| dx4tx1 = dx4*tx1 |
| dx5tx1 = dx5*tx1 |
| |
| dy1ty1 = dy1*ty1 |
| dy2ty1 = dy2*ty1 |
| dy3ty1 = dy3*ty1 |
| dy4ty1 = dy4*ty1 |
| dy5ty1 = dy5*ty1 |
| |
| dz1tz1 = dz1*tz1 |
| dz2tz1 = dz2*tz1 |
| dz3tz1 = dz3*tz1 |
| dz4tz1 = dz4*tz1 |
| dz5tz1 = dz5*tz1 |
| |
| c2iv = 2.5d0 |
| con43 = 4.0d0/3.0d0 |
| con16 = 1.0d0/6.0d0 |
| |
| xxcon1 = c3c4tx3*con43*tx3 |
| xxcon2 = c3c4tx3*tx3 |
| xxcon3 = c3c4tx3*conz1*tx3 |
| xxcon4 = c3c4tx3*con16*tx3 |
| xxcon5 = c3c4tx3*c1c5*tx3 |
| |
| yycon1 = c3c4ty3*con43*ty3 |
| yycon2 = c3c4ty3*ty3 |
| yycon3 = c3c4ty3*conz1*ty3 |
| yycon4 = c3c4ty3*con16*ty3 |
| yycon5 = c3c4ty3*c1c5*ty3 |
| |
| zzcon1 = c3c4tz3*con43*tz3 |
| zzcon2 = c3c4tz3*tz3 |
| zzcon3 = c3c4tz3*conz1*tz3 |
| zzcon4 = c3c4tz3*con16*tz3 |
| zzcon5 = c3c4tz3*c1c5*tz3 |
| |
| return |
| end |