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SUBROUTINE DIRECT ( RCUT, BOX, DENS, N, nstep, maxbin) |
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COMMON / BLOCK1 / RX, RY, RZ, VX, VY, VZ |
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COMMON / BLOCK2 / UX, UY, UZ, JX, JY, JZ |
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COMMON / BLOCK3/ DIRECTOR |
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C ******************************************************* |
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C ** Director and order parameter determination ** |
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C ******************************************************* |
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integer bin, maxbin, nbins, i, j, n, bind, which |
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integer hist(maxbin), histd(maxbin), startstep |
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integer nstep, stopstep, ndiag, nfilled, ifail, lwork |
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integer it, k |
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double precision delr, rijsq, rxij, ryij, rzij, rij |
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double precision delrd, rijsqd, rijd, orderpar(1000), nideal |
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double precision omat(3,3), evals(100), const, pi, rlower |
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double precision rcut, box, dens, director(3,1000), rupper |
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double precision rx(1000,1000), ry(1000,1000), rz(1000,1000) |
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double precision ux(1000,1000), uy(1000,1000), uz(1000,1000) |
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double precision vx(1000,1000), vy(1000,1000), vz(1000,1000) |
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double precision jx(1000,1000), jy(1000,1000), jz(1000,1000) |
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double precision grd(5000), gr(5000), max, binmin, binmax |
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parameter(lwork=9) |
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double precision onethird, work(lwork), ordvals(5000) |
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character*1 job, uplo |
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open(30, file = 'ordhist.dat') |
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open(31, file = 'director.dat') |
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onethird = 1.0d0/3.0d0 |
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startstep = 1 |
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stopstep = nstep |
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ndiag = 3 |
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nfilled = 3 |
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job = 'V' |
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uplo = 'U' |
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ifail = 0 |
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pi = 3.1415927d0 |
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c write(*,*) 'nstep', nstep |
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binmin = 0.0 |
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binmax = 1.0 |
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delr = (binmax-binmin)/dble(maxbin) |
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do k = 1, maxbin |
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ordvals(k) = 0.0 |
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hist(k) = 0.0 |
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enddo |
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do it = startstep, stopstep |
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c Important part starts here: |
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c zero out the omat |
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do i = 1,3 |
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do j = 1,3 |
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omat(i,j) = 0.0d0 |
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enddo |
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enddo |
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c fill the omat in each configuration |
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do i = 1,n |
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omat(1,1) = omat(1,1) + ux(i,it)*ux(i,it)-onethird |
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omat(1,2) = omat(1,2) + ux(i,it)*uy(i,it) |
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omat(1,3) = omat(1,3) + ux(i,it)*uz(i,it) |
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omat(2,1) = omat(2,1) + uy(i,it)*ux(i,it) |
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omat(2,2) = omat(2,2) + uy(i,it)*uy(i,it)-onethird |
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omat(2,3) = omat(2,3) + uy(i,it)*uz(i,it) |
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omat(3,1) = omat(3,1) + uz(i,it)*ux(i,it) |
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omat(3,2) = omat(3,2) + uz(i,it)*uy(i,it) |
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omat(3,3) = omat(3,3) + uz(i,it)*uz(i,it)-onethird |
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enddo |
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c divide by the number of particles |
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do i = 1,3 |
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do j = 1,3 |
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omat(i,j) = omat(i,j)/dble(n) |
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enddo |
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enddo |
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c diagonalize omat to get eigenvalues (evals) and |
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c eigenvectors (placed in omat) |
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call dsyev(job, uplo, nfilled, omat, ndiag, evals, work, lwork |
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: , ifail) |
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c write(*,*) evals(1), evals(2), evals(3) |
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c director axis will have largest eigenvalue: |
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max = 0.0 |
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do i = 1,3 |
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if(dabs(evals(i)).gt.max) then |
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which = i |
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max = dabs(evals(i)) |
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endif |
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enddo |
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c write(*,*) max |
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c find director axis: |
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director(1,it) = omat(1,which) |
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director(2,it) = omat(2,which) |
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director(3,it) = omat(3,which) |
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c write(*,*) director(1,it), director(2,it), director(3,it), it |
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c find orientational order parameter |
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orderpar (it) = 1.5d0 * max |
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c this ends the important part |
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c make a histogram of orderparameters observed in this simulation: |
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bin = int(orderpar(it)/delr)+1 |
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if(bin.le.maxbin) then |
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hist(bin) = hist(bin) + 1 |
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endif |
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write(31,*) orderpar(it), it |
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enddo |
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! *** normalization *** |
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c const = 4.0d0 * pi * dens / 3.0 |
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const = 1.0 |
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do bin = 1,maxbin |
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rlower = real ( bin-1 ) * delr |
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rupper = rlower + delr |
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ordvals(bin) = rlower + (delr/2.0d0) |
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nideal = const * ( rupper**3 - rlower**3 ) |
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gr(bin) = real(hist(bin)) / real(nstep) / nideal |
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write(30,*) ordvals(bin), gr(bin) |
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enddo |
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return |
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end |
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