forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2134 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
799bf321c9
commit
a77878d0cb
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@ -54,86 +54,88 @@ c Complete the calculation of density
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do i = 1,nlocal
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elti = fmap(type(i))
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rho1(i) = 0.d0
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rho2(i) = -1.d0/3.d0*Arho2b(i)*Arho2b(i)
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rho3(i) = 0.d0
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do m = 1,3
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rho1(i) = rho1(i) + Arho1(m,i)*Arho1(m,i)
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rho3(i) = rho3(i) - 3.d0/5.d0*Arho3b(m,i)*Arho3b(m,i)
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enddo
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do m = 1,6
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rho2(i) = rho2(i) + v2D(m)*Arho2(m,i)*Arho2(m,i)
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enddo
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do m = 1,10
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rho3(i) = rho3(i) + v3D(m)*Arho3(m,i)*Arho3(m,i)
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enddo
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if( rho0(i) .gt. 0.0 ) then
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t_ave(1,i) = t_ave(1,i)/rho0(i)
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t_ave(2,i) = t_ave(2,i)/rho0(i)
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t_ave(3,i) = t_ave(3,i)/rho0(i)
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endif
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Gamma(i) = t_ave(1,i)*rho1(i)
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$ + t_ave(2,i)*rho2(i) + t_ave(3,i)*rho3(i)
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if( rho0(i) .gt. 0.0 ) then
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Gamma(i) = Gamma(i)/(rho0(i)*rho0(i))
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end if
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call G_gam(Gamma(i),ibar_meam(elti),gsmooth_factor,G,errorflag)
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if (errorflag.ne.0) return
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if (ibar_meam(elti).le.0) then
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Gbar = 1.d0
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else
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call get_shpfcn(shp,lattce_meam(elti,elti))
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gam = (t_ave(1,i)*shp(1)+t_ave(2,i)*shp(2)
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$ +t_ave(3,i)*shp(3))/(Z_meam(elti)**2)
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call G_gam(gam,ibar_meam(elti),gsmooth_factor,
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$ Gbar,errorflag)
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endif
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rho(i) = rho0(i) * G
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rhob = rho(i)/(rho0_meam(elti)*Z_meam(elti)*Gbar)
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Z = Z_meam(elti)
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call dG_gam(Gamma(i),ibar_meam(elti),gsmooth_factor,G,dG)
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if (ibar_meam(elti).le.0) then
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Gbar = 1.d0
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dGbar = 0.d0
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else
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call get_shpfcn(shpi,lattce_meam(elti,elti))
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gam = (t_ave(1,i)*shpi(1)+t_ave(2,i)*shpi(2)
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$ +t_ave(3,i)*shpi(3))/(Z*Z)
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call dG_gam(gam,ibar_meam(elti),gsmooth_factor,
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$ Gbar,dGbar)
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endif
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denom = 1.d0/(rho0_meam(elti)*Z*Gbar)
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dGamma1(i) = (G - 2*dG*Gamma(i))*denom
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if( rho0(i) .ne. 0.d0 ) then
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dGamma2(i) = (dG/rho0(i))*denom
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else
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dGamma2(i) = 0.d0
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end if
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dGamma3(i) = rho0(i)*G*dGbar/(Gbar*Z*Z)*denom
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B = A_meam(elti)*Ec_meam(elti,elti)
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if( rhob .ne. 0.d0 ) then
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fp(i) = B*(log(rhob)+1.d0)
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if (eflag_either.ne.0) then
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if (eflag_global.ne.0) then
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eng_vdwl = eng_vdwl + B*rhob*log(rhob)
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endif
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if (eflag_atom.ne.0) then
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eatom(i) = eatom(i) + B*rhob*log(rhob)
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endif
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if (elti.gt.0) then
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rho1(i) = 0.d0
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rho2(i) = -1.d0/3.d0*Arho2b(i)*Arho2b(i)
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rho3(i) = 0.d0
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do m = 1,3
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rho1(i) = rho1(i) + Arho1(m,i)*Arho1(m,i)
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rho3(i) = rho3(i) - 3.d0/5.d0*Arho3b(m,i)*Arho3b(m,i)
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enddo
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do m = 1,6
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rho2(i) = rho2(i) + v2D(m)*Arho2(m,i)*Arho2(m,i)
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enddo
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do m = 1,10
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rho3(i) = rho3(i) + v3D(m)*Arho3(m,i)*Arho3(m,i)
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enddo
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if( rho0(i) .gt. 0.0 ) then
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t_ave(1,i) = t_ave(1,i)/rho0(i)
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t_ave(2,i) = t_ave(2,i)/rho0(i)
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t_ave(3,i) = t_ave(3,i)/rho0(i)
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endif
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Gamma(i) = t_ave(1,i)*rho1(i)
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$ + t_ave(2,i)*rho2(i) + t_ave(3,i)*rho3(i)
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if( rho0(i) .gt. 0.0 ) then
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Gamma(i) = Gamma(i)/(rho0(i)*rho0(i))
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end if
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call G_gam(Gamma(i),ibar_meam(elti),
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$ gsmooth_factor,G,errorflag)
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if (errorflag.ne.0) return
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if (ibar_meam(elti).le.0) then
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Gbar = 1.d0
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else
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call get_shpfcn(shp,lattce_meam(elti,elti))
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gam = (t_ave(1,i)*shp(1)+t_ave(2,i)*shp(2)
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$ +t_ave(3,i)*shp(3))/(Z_meam(elti)**2)
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call G_gam(gam,ibar_meam(elti),gsmooth_factor,
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$ Gbar,errorflag)
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endif
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rho(i) = rho0(i) * G
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rhob = rho(i)/(rho0_meam(elti)*Z_meam(elti)*Gbar)
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Z = Z_meam(elti)
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call dG_gam(Gamma(i),ibar_meam(elti),gsmooth_factor,G,dG)
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if (ibar_meam(elti).le.0) then
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Gbar = 1.d0
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dGbar = 0.d0
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else
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call get_shpfcn(shpi,lattce_meam(elti,elti))
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gam = (t_ave(1,i)*shpi(1)+t_ave(2,i)*shpi(2)
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$ +t_ave(3,i)*shpi(3))/(Z*Z)
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call dG_gam(gam,ibar_meam(elti),gsmooth_factor,
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$ Gbar,dGbar)
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endif
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denom = 1.d0/(rho0_meam(elti)*Z*Gbar)
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dGamma1(i) = (G - 2*dG*Gamma(i))*denom
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if( rho0(i) .ne. 0.d0 ) then
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dGamma2(i) = (dG/rho0(i))*denom
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else
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dGamma2(i) = 0.d0
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end if
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dGamma3(i) = rho0(i)*G*dGbar/(Gbar*Z*Z)*denom
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B = A_meam(elti)*Ec_meam(elti,elti)
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if( rhob .ne. 0.d0 ) then
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fp(i) = B*(log(rhob)+1.d0)
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if (eflag_either.ne.0) then
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if (eflag_global.ne.0) then
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eng_vdwl = eng_vdwl + B*rhob*log(rhob)
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endif
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if (eflag_atom.ne.0) then
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eatom(i) = eatom(i) + B*rhob*log(rhob)
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endif
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endif
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else
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fp(i) = B
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endif
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else
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fp(i) = B
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endif
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enddo
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return
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@ -94,88 +94,97 @@ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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drinv = 1.d0/delr_meam
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elti = fmap(type(i))
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xitmp = x(1,i)
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yitmp = x(2,i)
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zitmp = x(3,i)
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if (elti.gt.0) then
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do jn = 1,numneigh
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j = firstneigh(jn)
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c First compute screening function itself, sij
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xjtmp = x(1,j)
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yjtmp = x(2,j)
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zjtmp = x(3,j)
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delxij = xjtmp - xitmp
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delyij = yjtmp - yitmp
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delzij = zjtmp - zitmp
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rij2 = delxij*delxij + delyij*delyij + delzij*delzij
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rij = sqrt(rij2)
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if (rij.gt.rc_meam) then
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fcij = 0.0
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dfcij = 0.d0
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sij = 0.d0
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else
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rnorm = (rc_meam-rij)*drinv
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call screen(i, j, nmax, x, rij2, sij,
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$ numneigh_full, firstneigh_full, ntype, type, fmap)
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call dfcut(rnorm,fc,dfc)
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fcij = fc
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dfcij = dfc*drinv
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endif
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c Now compute derivatives
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dscrfcn(jn) = 0.d0
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sfcij = sij*fcij
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if (sfcij.eq.0.d0.or.sfcij.eq.1.d0) goto 100
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eltj = fmap(type(j))
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rbound = ebound_meam(elti,eltj) * rij2
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do kn = 1,numneigh_full
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k = firstneigh_full(kn)
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if (k.eq.j) goto 10
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eltk = fmap(type(k))
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xktmp = x(1,k)
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yktmp = x(2,k)
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zktmp = x(3,k)
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delxjk = xktmp - xjtmp
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delyjk = yktmp - yjtmp
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delzjk = zktmp - zjtmp
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rjk2 = delxjk*delxjk + delyjk*delyjk + delzjk*delzjk
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if (rjk2.gt.rbound) goto 10
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delxik = xktmp - xitmp
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delyik = yktmp - yitmp
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delzik = zktmp - zitmp
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rik2 = delxik*delxik + delyik*delyik + delzik*delzik
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if (rik2.gt.rbound) goto 10
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xik = rik2/rij2
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xjk = rjk2/rij2
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a = 1 - (xik-xjk)*(xik-xjk)
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if (a.eq.0.d0) goto 10
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cikj = (2.d0*(xik+xjk) + a - 2.d0)/a
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Cmax = Cmax_meam(elti,eltj,eltk)
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Cmin = Cmin_meam(elti,eltj,eltk)
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if (cikj.ge.Cmax.or.cikj.lt.0.d0) then
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goto 10
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c Note that we never have 0<cikj<Cmin here, else sij=0 (rejected above)
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else
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delc = Cmax - Cmin
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cikj = (cikj-Cmin)/delc
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call dfcut(cikj,sikj,dfikj)
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coef1 = dfikj/(delc*sikj)
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call dCfunc(rij2,rik2,rjk2,dCikj)
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dscrfcn(jn) = dscrfcn(jn) + coef1*dCikj
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endif
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10 continue
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enddo
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coef1 = sfcij
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coef2 = sij*dfcij/rij
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dscrfcn(jn) = dscrfcn(jn)*coef1 - coef2
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100 continue
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xitmp = x(1,i)
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yitmp = x(2,i)
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zitmp = x(3,i)
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scrfcn(jn) = sij
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fcpair(jn) = fcij
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do jn = 1,numneigh
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j = firstneigh(jn)
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enddo
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eltj = fmap(type(j))
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if (eltj.gt.0) then
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c First compute screening function itself, sij
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xjtmp = x(1,j)
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yjtmp = x(2,j)
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zjtmp = x(3,j)
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delxij = xjtmp - xitmp
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delyij = yjtmp - yitmp
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delzij = zjtmp - zitmp
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rij2 = delxij*delxij + delyij*delyij + delzij*delzij
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rij = sqrt(rij2)
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if (rij.gt.rc_meam) then
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fcij = 0.0
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dfcij = 0.d0
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sij = 0.d0
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else
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rnorm = (rc_meam-rij)*drinv
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call screen(i, j, nmax, x, rij2, sij,
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$ numneigh_full, firstneigh_full, ntype, type, fmap)
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call dfcut(rnorm,fc,dfc)
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fcij = fc
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dfcij = dfc*drinv
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endif
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c Now compute derivatives
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dscrfcn(jn) = 0.d0
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sfcij = sij*fcij
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if (sfcij.eq.0.d0.or.sfcij.eq.1.d0) goto 100
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rbound = ebound_meam(elti,eltj) * rij2
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do kn = 1,numneigh_full
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k = firstneigh_full(kn)
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if (k.eq.j) goto 10
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eltk = fmap(type(k))
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if (eltk.eq.0) goto 10
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xktmp = x(1,k)
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yktmp = x(2,k)
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zktmp = x(3,k)
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delxjk = xktmp - xjtmp
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delyjk = yktmp - yjtmp
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delzjk = zktmp - zjtmp
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rjk2 = delxjk*delxjk + delyjk*delyjk + delzjk*delzjk
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if (rjk2.gt.rbound) goto 10
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delxik = xktmp - xitmp
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delyik = yktmp - yitmp
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delzik = zktmp - zitmp
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rik2 = delxik*delxik + delyik*delyik + delzik*delzik
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if (rik2.gt.rbound) goto 10
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xik = rik2/rij2
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xjk = rjk2/rij2
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a = 1 - (xik-xjk)*(xik-xjk)
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if (a.eq.0.d0) goto 10
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cikj = (2.d0*(xik+xjk) + a - 2.d0)/a
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Cmax = Cmax_meam(elti,eltj,eltk)
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Cmin = Cmin_meam(elti,eltj,eltk)
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if (cikj.ge.Cmax.or.cikj.lt.0.d0) then
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goto 10
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c Note that we never have 0<cikj<Cmin here, else sij=0 (rejected above)
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else
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delc = Cmax - Cmin
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cikj = (cikj-Cmin)/delc
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call dfcut(cikj,sikj,dfikj)
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coef1 = dfikj/(delc*sikj)
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call dCfunc(rij2,rik2,rjk2,dCikj)
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dscrfcn(jn) = dscrfcn(jn) + coef1*dCikj
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endif
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10 continue
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enddo
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coef1 = sfcij
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coef2 = sij*dfcij/rij
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dscrfcn(jn) = dscrfcn(jn)*coef1 - coef2
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100 continue
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scrfcn(jn) = sij
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fcpair(jn) = fcij
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endif
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enddo
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endif
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return
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end
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@ -53,7 +53,7 @@ c
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dimension t_ave(3,nmax), f(3,nmax), vatom(6,nmax)
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integer i,j,jn,k,kn,kk,m,n,p,q
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integer nv2,nv3,elti,eltj,ind
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integer nv2,nv3,elti,eltj,eltk,ind
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real*8 xitmp,yitmp,zitmp,delij(3),delref(3),rij2,rij,rij3
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real*8 delik(3),deljk(3),v(6),fi(3),fj(3)
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real*8 Eu,astar,astarp,third,sixth
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@ -92,400 +92,407 @@ c
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c Compute forces atom i
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elti = fmap(type(i))
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xitmp = x(1,i)
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yitmp = x(2,i)
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zitmp = x(3,i)
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c Treat each pair
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do jn = 1,numneigh
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if (elti.gt.0) then
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xitmp = x(1,i)
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yitmp = x(2,i)
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zitmp = x(3,i)
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if (scrfcn(jn).ne.0.d0) then
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c Treat each pair
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do jn = 1,numneigh
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j = firstneigh(jn)
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eltj = fmap(type(j))
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sij = scrfcn(jn)*fcpair(jn)
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delij(1) = x(1,j) - xitmp
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delij(2) = x(2,j) - yitmp
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delij(3) = x(3,j) - zitmp
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rij2 = delij(1)*delij(1) + delij(2)*delij(2)
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$ + delij(3)*delij(3)
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if (rij2.lt.cutforcesq) then
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rij = sqrt(rij2)
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r = rij
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eltj = fmap(type(j))
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if (scrfcn(jn).ne.0.d0.and.eltj.gt.0) then
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sij = scrfcn(jn)*fcpair(jn)
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delij(1) = x(1,j) - xitmp
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delij(2) = x(2,j) - yitmp
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delij(3) = x(3,j) - zitmp
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rij2 = delij(1)*delij(1) + delij(2)*delij(2)
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$ + delij(3)*delij(3)
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if (rij2.lt.cutforcesq) then
|
||||
rij = sqrt(rij2)
|
||||
r = rij
|
||||
|
||||
c Compute phi and phip
|
||||
ind = eltind(elti,eltj)
|
||||
pp = rij*rdrar + 1.0D0
|
||||
kk = pp
|
||||
kk = min(kk,nrar-1)
|
||||
pp = pp - kk
|
||||
pp = min(pp,1.0D0)
|
||||
phi = ((phirar3(kk,ind)*pp + phirar2(kk,ind))*pp
|
||||
$ + phirar1(kk,ind))*pp + phirar(kk,ind)
|
||||
phip = (phirar6(kk,ind)*pp + phirar5(kk,ind))*pp
|
||||
$ + phirar4(kk,ind)
|
||||
recip = 1.0d0/r
|
||||
|
||||
if (eflag_either.ne.0) then
|
||||
if (eflag_global.ne.0) eng_vdwl = eng_vdwl + phi*sij
|
||||
if (eflag_atom.ne.0) then
|
||||
eatom(i) = eatom(i) + 0.5*phi*sij
|
||||
eatom(j) = eatom(j) + 0.5*phi*sij
|
||||
ind = eltind(elti,eltj)
|
||||
pp = rij*rdrar + 1.0D0
|
||||
kk = pp
|
||||
kk = min(kk,nrar-1)
|
||||
pp = pp - kk
|
||||
pp = min(pp,1.0D0)
|
||||
phi = ((phirar3(kk,ind)*pp + phirar2(kk,ind))*pp
|
||||
$ + phirar1(kk,ind))*pp + phirar(kk,ind)
|
||||
phip = (phirar6(kk,ind)*pp + phirar5(kk,ind))*pp
|
||||
$ + phirar4(kk,ind)
|
||||
recip = 1.0d0/r
|
||||
|
||||
if (eflag_either.ne.0) then
|
||||
if (eflag_global.ne.0) eng_vdwl = eng_vdwl + phi*sij
|
||||
if (eflag_atom.ne.0) then
|
||||
eatom(i) = eatom(i) + 0.5*phi*sij
|
||||
eatom(j) = eatom(j) + 0.5*phi*sij
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
|
||||
|
||||
c write(1,*) "force_meamf: phi: ",phi
|
||||
c write(1,*) "force_meamf: phip: ",phip
|
||||
|
||||
|
||||
c Compute pair densities and derivatives
|
||||
invrei = 1.d0/re_meam(elti,elti)
|
||||
ai = rij*invrei - 1.d0
|
||||
ro0i = rho0_meam(elti)
|
||||
rhoa0i = ro0i*exp(-beta0_meam(elti)*ai)
|
||||
drhoa0i = -beta0_meam(elti)*invrei*rhoa0i
|
||||
rhoa1i = ro0i*exp(-beta1_meam(elti)*ai)
|
||||
drhoa1i = -beta1_meam(elti)*invrei*rhoa1i
|
||||
rhoa2i = ro0i*exp(-beta2_meam(elti)*ai)
|
||||
drhoa2i = -beta2_meam(elti)*invrei*rhoa2i
|
||||
rhoa3i = ro0i*exp(-beta3_meam(elti)*ai)
|
||||
drhoa3i = -beta3_meam(elti)*invrei*rhoa3i
|
||||
|
||||
if (elti.ne.eltj) then
|
||||
invrej = 1.d0/re_meam(eltj,eltj)
|
||||
aj = rij*invrej - 1.d0
|
||||
ro0j = rho0_meam(eltj)
|
||||
rhoa0j = ro0j*exp(-beta0_meam(eltj)*aj)
|
||||
drhoa0j = -beta0_meam(eltj)*invrej*rhoa0j
|
||||
rhoa1j = ro0j*exp(-beta1_meam(eltj)*aj)
|
||||
drhoa1j = -beta1_meam(eltj)*invrej*rhoa1j
|
||||
rhoa2j = ro0j*exp(-beta2_meam(eltj)*aj)
|
||||
drhoa2j = -beta2_meam(eltj)*invrej*rhoa2j
|
||||
rhoa3j = ro0j*exp(-beta3_meam(eltj)*aj)
|
||||
drhoa3j = -beta3_meam(eltj)*invrej*rhoa3j
|
||||
else
|
||||
rhoa0j = rhoa0i
|
||||
drhoa0j = drhoa0i
|
||||
rhoa1j = rhoa1i
|
||||
drhoa1j = drhoa1i
|
||||
rhoa2j = rhoa2i
|
||||
drhoa2j = drhoa2i
|
||||
rhoa3j = rhoa3i
|
||||
drhoa3j = drhoa3i
|
||||
endif
|
||||
|
||||
nv2 = 1
|
||||
nv3 = 1
|
||||
arg1i1 = 0.d0
|
||||
arg1j1 = 0.d0
|
||||
arg1i2 = 0.d0
|
||||
arg1j2 = 0.d0
|
||||
arg1i3 = 0.d0
|
||||
arg1j3 = 0.d0
|
||||
arg3i3 = 0.d0
|
||||
arg3j3 = 0.d0
|
||||
do n = 1,3
|
||||
do p = n,3
|
||||
do q = p,3
|
||||
arg = delij(n)*delij(p)*delij(q)*v3D(nv3)
|
||||
arg1i3 = arg1i3 + Arho3(nv3,i)*arg
|
||||
arg1j3 = arg1j3 - Arho3(nv3,j)*arg
|
||||
nv3 = nv3+1
|
||||
enddo
|
||||
arg = delij(n)*delij(p)*v2D(nv2)
|
||||
arg1i2 = arg1i2 + Arho2(nv2,i)*arg
|
||||
arg1j2 = arg1j2 + Arho2(nv2,j)*arg
|
||||
nv2 = nv2+1
|
||||
enddo
|
||||
arg1i1 = arg1i1 + Arho1(n,i)*delij(n)
|
||||
arg1j1 = arg1j1 - Arho1(n,j)*delij(n)
|
||||
arg3i3 = arg3i3 + Arho3b(n,i)*delij(n)
|
||||
arg3j3 = arg3j3 - Arho3b(n,j)*delij(n)
|
||||
enddo
|
||||
|
||||
c rho0 terms
|
||||
drho0dr1 = drhoa0j * sij
|
||||
drho0dr2 = drhoa0i * sij
|
||||
|
||||
c rho1 terms
|
||||
a1 = 2*sij/rij
|
||||
drho1dr1 = a1*(drhoa1j-rhoa1j/rij)*arg1i1
|
||||
drho1dr2 = a1*(drhoa1i-rhoa1i/rij)*arg1j1
|
||||
a1 = 2.d0*sij/rij
|
||||
do m = 1,3
|
||||
drho1drm1(m) = a1*rhoa1j*Arho1(m,i)
|
||||
drho1drm2(m) = -a1*rhoa1i*Arho1(m,j)
|
||||
enddo
|
||||
|
||||
c rho2 terms
|
||||
a2 = 2*sij/rij2
|
||||
drho2dr1 = a2*(drhoa2j - 2*rhoa2j/rij)*arg1i2
|
||||
$ - 2.d0/3.d0*Arho2b(i)*drhoa2j*sij
|
||||
drho2dr2 = a2*(drhoa2i - 2*rhoa2i/rij)*arg1j2
|
||||
$ - 2.d0/3.d0*Arho2b(j)*drhoa2i*sij
|
||||
a2 = 4*sij/rij2
|
||||
do m = 1,3
|
||||
drho2drm1(m) = 0.d0
|
||||
drho2drm2(m) = 0.d0
|
||||
do n = 1,3
|
||||
drho2drm1(m) = drho2drm1(m)
|
||||
$ + Arho2(vind2D(m,n),i)*delij(n)
|
||||
drho2drm2(m) = drho2drm2(m)
|
||||
$ - Arho2(vind2D(m,n),j)*delij(n)
|
||||
enddo
|
||||
drho2drm1(m) = a2*rhoa2j*drho2drm1(m)
|
||||
drho2drm2(m) = -a2*rhoa2i*drho2drm2(m)
|
||||
enddo
|
||||
|
||||
c rho3 terms
|
||||
rij3 = rij*rij2
|
||||
a3 = 2*sij/rij3
|
||||
a3a = 6.d0/5.d0*sij/rij
|
||||
drho3dr1 = a3*(drhoa3j - 3*rhoa3j/rij)*arg1i3
|
||||
$ - a3a*(drhoa3j - rhoa3j/rij)*arg3i3
|
||||
drho3dr2 = a3*(drhoa3i - 3*rhoa3i/rij)*arg1j3
|
||||
$ - a3a*(drhoa3i - rhoa3i/rij)*arg3j3
|
||||
a3 = 6*sij/rij3
|
||||
a3a = 6*sij/(5*rij)
|
||||
do m = 1,3
|
||||
drho3drm1(m) = 0.d0
|
||||
drho3drm2(m) = 0.d0
|
||||
invrei = 1.d0/re_meam(elti,elti)
|
||||
ai = rij*invrei - 1.d0
|
||||
ro0i = rho0_meam(elti)
|
||||
rhoa0i = ro0i*exp(-beta0_meam(elti)*ai)
|
||||
drhoa0i = -beta0_meam(elti)*invrei*rhoa0i
|
||||
rhoa1i = ro0i*exp(-beta1_meam(elti)*ai)
|
||||
drhoa1i = -beta1_meam(elti)*invrei*rhoa1i
|
||||
rhoa2i = ro0i*exp(-beta2_meam(elti)*ai)
|
||||
drhoa2i = -beta2_meam(elti)*invrei*rhoa2i
|
||||
rhoa3i = ro0i*exp(-beta3_meam(elti)*ai)
|
||||
drhoa3i = -beta3_meam(elti)*invrei*rhoa3i
|
||||
|
||||
if (elti.ne.eltj) then
|
||||
invrej = 1.d0/re_meam(eltj,eltj)
|
||||
aj = rij*invrej - 1.d0
|
||||
ro0j = rho0_meam(eltj)
|
||||
rhoa0j = ro0j*exp(-beta0_meam(eltj)*aj)
|
||||
drhoa0j = -beta0_meam(eltj)*invrej*rhoa0j
|
||||
rhoa1j = ro0j*exp(-beta1_meam(eltj)*aj)
|
||||
drhoa1j = -beta1_meam(eltj)*invrej*rhoa1j
|
||||
rhoa2j = ro0j*exp(-beta2_meam(eltj)*aj)
|
||||
drhoa2j = -beta2_meam(eltj)*invrej*rhoa2j
|
||||
rhoa3j = ro0j*exp(-beta3_meam(eltj)*aj)
|
||||
drhoa3j = -beta3_meam(eltj)*invrej*rhoa3j
|
||||
else
|
||||
rhoa0j = rhoa0i
|
||||
drhoa0j = drhoa0i
|
||||
rhoa1j = rhoa1i
|
||||
drhoa1j = drhoa1i
|
||||
rhoa2j = rhoa2i
|
||||
drhoa2j = drhoa2i
|
||||
rhoa3j = rhoa3i
|
||||
drhoa3j = drhoa3i
|
||||
endif
|
||||
|
||||
nv2 = 1
|
||||
nv3 = 1
|
||||
arg1i1 = 0.d0
|
||||
arg1j1 = 0.d0
|
||||
arg1i2 = 0.d0
|
||||
arg1j2 = 0.d0
|
||||
arg1i3 = 0.d0
|
||||
arg1j3 = 0.d0
|
||||
arg3i3 = 0.d0
|
||||
arg3j3 = 0.d0
|
||||
do n = 1,3
|
||||
do p = n,3
|
||||
do q = p,3
|
||||
arg = delij(n)*delij(p)*delij(q)*v3D(nv3)
|
||||
arg1i3 = arg1i3 + Arho3(nv3,i)*arg
|
||||
arg1j3 = arg1j3 - Arho3(nv3,j)*arg
|
||||
nv3 = nv3+1
|
||||
enddo
|
||||
arg = delij(n)*delij(p)*v2D(nv2)
|
||||
drho3drm1(m) = drho3drm1(m)
|
||||
$ + Arho3(vind3D(m,n,p),i)*arg
|
||||
drho3drm2(m) = drho3drm2(m)
|
||||
$ + Arho3(vind3D(m,n,p),j)*arg
|
||||
nv2 = nv2 + 1
|
||||
arg1i2 = arg1i2 + Arho2(nv2,i)*arg
|
||||
arg1j2 = arg1j2 + Arho2(nv2,j)*arg
|
||||
nv2 = nv2+1
|
||||
enddo
|
||||
arg1i1 = arg1i1 + Arho1(n,i)*delij(n)
|
||||
arg1j1 = arg1j1 - Arho1(n,j)*delij(n)
|
||||
arg3i3 = arg3i3 + Arho3b(n,i)*delij(n)
|
||||
arg3j3 = arg3j3 - Arho3b(n,j)*delij(n)
|
||||
enddo
|
||||
|
||||
c rho0 terms
|
||||
drho0dr1 = drhoa0j * sij
|
||||
drho0dr2 = drhoa0i * sij
|
||||
|
||||
c rho1 terms
|
||||
a1 = 2*sij/rij
|
||||
drho1dr1 = a1*(drhoa1j-rhoa1j/rij)*arg1i1
|
||||
drho1dr2 = a1*(drhoa1i-rhoa1i/rij)*arg1j1
|
||||
a1 = 2.d0*sij/rij
|
||||
do m = 1,3
|
||||
drho1drm1(m) = a1*rhoa1j*Arho1(m,i)
|
||||
drho1drm2(m) = -a1*rhoa1i*Arho1(m,j)
|
||||
enddo
|
||||
|
||||
c rho2 terms
|
||||
a2 = 2*sij/rij2
|
||||
drho2dr1 = a2*(drhoa2j - 2*rhoa2j/rij)*arg1i2
|
||||
$ - 2.d0/3.d0*Arho2b(i)*drhoa2j*sij
|
||||
drho2dr2 = a2*(drhoa2i - 2*rhoa2i/rij)*arg1j2
|
||||
$ - 2.d0/3.d0*Arho2b(j)*drhoa2i*sij
|
||||
a2 = 4*sij/rij2
|
||||
do m = 1,3
|
||||
drho2drm1(m) = 0.d0
|
||||
drho2drm2(m) = 0.d0
|
||||
do n = 1,3
|
||||
drho2drm1(m) = drho2drm1(m)
|
||||
$ + Arho2(vind2D(m,n),i)*delij(n)
|
||||
drho2drm2(m) = drho2drm2(m)
|
||||
$ - Arho2(vind2D(m,n),j)*delij(n)
|
||||
enddo
|
||||
drho2drm1(m) = a2*rhoa2j*drho2drm1(m)
|
||||
drho2drm2(m) = -a2*rhoa2i*drho2drm2(m)
|
||||
enddo
|
||||
|
||||
c rho3 terms
|
||||
rij3 = rij*rij2
|
||||
a3 = 2*sij/rij3
|
||||
a3a = 6.d0/5.d0*sij/rij
|
||||
drho3dr1 = a3*(drhoa3j - 3*rhoa3j/rij)*arg1i3
|
||||
$ - a3a*(drhoa3j - rhoa3j/rij)*arg3i3
|
||||
drho3dr2 = a3*(drhoa3i - 3*rhoa3i/rij)*arg1j3
|
||||
$ - a3a*(drhoa3i - rhoa3i/rij)*arg3j3
|
||||
a3 = 6*sij/rij3
|
||||
a3a = 6*sij/(5*rij)
|
||||
do m = 1,3
|
||||
drho3drm1(m) = 0.d0
|
||||
drho3drm2(m) = 0.d0
|
||||
nv2 = 1
|
||||
do n = 1,3
|
||||
do p = n,3
|
||||
arg = delij(n)*delij(p)*v2D(nv2)
|
||||
drho3drm1(m) = drho3drm1(m)
|
||||
$ + Arho3(vind3D(m,n,p),i)*arg
|
||||
drho3drm2(m) = drho3drm2(m)
|
||||
$ + Arho3(vind3D(m,n,p),j)*arg
|
||||
nv2 = nv2 + 1
|
||||
enddo
|
||||
enddo
|
||||
drho3drm1(m) = (a3*drho3drm1(m) - a3a*Arho3b(m,i))
|
||||
$ *rhoa3j
|
||||
drho3drm2(m) = (-a3*drho3drm2(m) + a3a*Arho3b(m,j))
|
||||
$ *rhoa3i
|
||||
enddo
|
||||
drho3drm1(m) = (a3*drho3drm1(m) - a3a*Arho3b(m,i))
|
||||
$ *rhoa3j
|
||||
drho3drm2(m) = (-a3*drho3drm2(m) + a3a*Arho3b(m,j))
|
||||
$ *rhoa3i
|
||||
enddo
|
||||
|
||||
c Compute derivatives of weighting functions t wrt rij
|
||||
t1i = t_ave(1,i)
|
||||
t2i = t_ave(2,i)
|
||||
t3i = t_ave(3,i)
|
||||
t1j = t_ave(1,j)
|
||||
t2j = t_ave(2,j)
|
||||
t3j = t_ave(3,j)
|
||||
|
||||
ai = 0.d0
|
||||
if( rho0(i) .ne. 0.d0 ) then
|
||||
ai = drhoa0j*sij/rho0(i)
|
||||
end if
|
||||
aj = 0.d0
|
||||
if( rho0(j) .ne. 0.d0 ) then
|
||||
aj = drhoa0i*sij/rho0(j)
|
||||
end if
|
||||
|
||||
dt1dr1 = ai*(t1_meam(eltj)-t1i)
|
||||
dt1dr2 = aj*(t1_meam(elti)-t1j)
|
||||
dt2dr1 = ai*(t2_meam(eltj)-t2i)
|
||||
dt2dr2 = aj*(t2_meam(elti)-t2j)
|
||||
dt3dr1 = ai*(t3_meam(eltj)-t3i)
|
||||
dt3dr2 = aj*(t3_meam(elti)-t3j)
|
||||
|
||||
c Compute derivatives of total density wrt rij, sij and rij(3)
|
||||
call get_shpfcn(shpi,lattce_meam(elti,elti))
|
||||
call get_shpfcn(shpj,lattce_meam(eltj,eltj))
|
||||
drhodr1 = dGamma1(i)*drho0dr1
|
||||
$ + dGamma2(i)*
|
||||
$ (dt1dr1*rho1(i)+t1i*drho1dr1
|
||||
$ + dt2dr1*rho2(i)+t2i*drho2dr1
|
||||
$ + dt3dr1*rho3(i)+t3i*drho3dr1)
|
||||
$ - dGamma3(i)*
|
||||
$ (shpi(1)*dt1dr1+shpi(2)*dt2dr1+shpi(3)*dt3dr1)
|
||||
drhodr2 = dGamma1(j)*drho0dr2
|
||||
$ + dGamma2(j)*
|
||||
$ (dt1dr2*rho1(j)+t1j*drho1dr2
|
||||
$ + dt2dr2*rho2(j)+t2j*drho2dr2
|
||||
$ + dt3dr2*rho3(j)+t3j*drho3dr2)
|
||||
$ - dGamma3(j)*
|
||||
$ (shpj(1)*dt1dr2+shpj(2)*dt2dr2+shpj(3)*dt3dr2)
|
||||
do m = 1,3
|
||||
drhodrm1(m) = 0.d0
|
||||
drhodrm2(m) = 0.d0
|
||||
drhodrm1(m) = dGamma2(i)*
|
||||
$ (t1i*drho1drm1(m)
|
||||
$ + t2i*drho2drm1(m)
|
||||
$ + t3i*drho3drm1(m))
|
||||
drhodrm2(m) = dGamma2(j)*
|
||||
$ (t1j*drho1drm2(m)
|
||||
$ + t2j*drho2drm2(m)
|
||||
$ + t3j*drho3drm2(m))
|
||||
enddo
|
||||
|
||||
c Compute derivatives wrt sij, but only if necessary
|
||||
if (dscrfcn(jn).ne.0.d0) then
|
||||
drho0ds1 = rhoa0j
|
||||
drho0ds2 = rhoa0i
|
||||
a1 = 2.d0/rij
|
||||
drho1ds1 = a1*rhoa1j*arg1i1
|
||||
drho1ds2 = a1*rhoa1i*arg1j1
|
||||
a2 = 2.d0/rij2
|
||||
drho2ds1 = a2*rhoa2j*arg1i2
|
||||
$ - 2.d0/3.d0*Arho2b(i)*rhoa2j
|
||||
drho2ds2 = a2*rhoa2i*arg1j2
|
||||
$ - 2.d0/3.d0*Arho2b(j)*rhoa2i
|
||||
a3 = 2.d0/rij3
|
||||
a3a = 6.d0/(5.d0*rij)
|
||||
drho3ds1 = a3*rhoa3j*arg1i3 - a3a*rhoa3j*arg3i3
|
||||
drho3ds2 = a3*rhoa3i*arg1j3 - a3a*rhoa3i*arg3j3
|
||||
t1i = t_ave(1,i)
|
||||
t2i = t_ave(2,i)
|
||||
t3i = t_ave(3,i)
|
||||
t1j = t_ave(1,j)
|
||||
t2j = t_ave(2,j)
|
||||
t3j = t_ave(3,j)
|
||||
|
||||
ai = 0.d0
|
||||
if( rho0(i) .ne. 0.d0 ) then
|
||||
ai = rhoa0j/rho0(i)
|
||||
ai = drhoa0j*sij/rho0(i)
|
||||
end if
|
||||
aj = 0.d0
|
||||
if( rho0(j) .ne. 0.d0 ) then
|
||||
aj = rhoa0i/rho0(j)
|
||||
aj = drhoa0i*sij/rho0(j)
|
||||
end if
|
||||
|
||||
dt1ds1 = ai*(t1_meam(eltj)-t1i)
|
||||
dt1ds2 = aj*(t1_meam(elti)-t1j)
|
||||
dt2ds1 = ai*(t2_meam(eltj)-t2i)
|
||||
dt2ds2 = aj*(t2_meam(elti)-t2j)
|
||||
dt3ds1 = ai*(t3_meam(eltj)-t3i)
|
||||
dt3ds2 = aj*(t3_meam(elti)-t3j)
|
||||
drhods1 = dGamma1(i)*drho0ds1
|
||||
dt1dr1 = ai*(t1_meam(eltj)-t1i)
|
||||
dt1dr2 = aj*(t1_meam(elti)-t1j)
|
||||
dt2dr1 = ai*(t2_meam(eltj)-t2i)
|
||||
dt2dr2 = aj*(t2_meam(elti)-t2j)
|
||||
dt3dr1 = ai*(t3_meam(eltj)-t3i)
|
||||
dt3dr2 = aj*(t3_meam(elti)-t3j)
|
||||
|
||||
c Compute derivatives of total density wrt rij, sij and rij(3)
|
||||
call get_shpfcn(shpi,lattce_meam(elti,elti))
|
||||
call get_shpfcn(shpj,lattce_meam(eltj,eltj))
|
||||
drhodr1 = dGamma1(i)*drho0dr1
|
||||
$ + dGamma2(i)*
|
||||
$ (dt1ds1*rho1(i)+t1i*drho1ds1
|
||||
$ + dt2ds1*rho2(i)+t2i*drho2ds1
|
||||
$ + dt3ds1*rho3(i)+t3i*drho3ds1)
|
||||
$ (dt1dr1*rho1(i)+t1i*drho1dr1
|
||||
$ + dt2dr1*rho2(i)+t2i*drho2dr1
|
||||
$ + dt3dr1*rho3(i)+t3i*drho3dr1)
|
||||
$ - dGamma3(i)*
|
||||
$ (shpi(1)*dt1ds1+shpi(2)*dt2ds1+shpi(3)*dt3ds1)
|
||||
drhods2 = dGamma1(j)*drho0ds2
|
||||
$ (shpi(1)*dt1dr1+shpi(2)*dt2dr1+shpi(3)*dt3dr1)
|
||||
drhodr2 = dGamma1(j)*drho0dr2
|
||||
$ + dGamma2(j)*
|
||||
$ (dt1ds2*rho1(j)+t1j*drho1ds2
|
||||
$ + dt2ds2*rho2(j)+t2j*drho2ds2
|
||||
$ + dt3ds2*rho3(j)+t3j*drho3ds2)
|
||||
$ (dt1dr2*rho1(j)+t1j*drho1dr2
|
||||
$ + dt2dr2*rho2(j)+t2j*drho2dr2
|
||||
$ + dt3dr2*rho3(j)+t3j*drho3dr2)
|
||||
$ - dGamma3(j)*
|
||||
$ (shpj(1)*dt1ds2+shpj(2)*dt2ds2+shpj(3)*dt3ds2)
|
||||
endif
|
||||
$ (shpj(1)*dt1dr2+shpj(2)*dt2dr2+shpj(3)*dt3dr2)
|
||||
do m = 1,3
|
||||
drhodrm1(m) = 0.d0
|
||||
drhodrm2(m) = 0.d0
|
||||
drhodrm1(m) = dGamma2(i)*
|
||||
$ (t1i*drho1drm1(m)
|
||||
$ + t2i*drho2drm1(m)
|
||||
$ + t3i*drho3drm1(m))
|
||||
drhodrm2(m) = dGamma2(j)*
|
||||
$ (t1j*drho1drm2(m)
|
||||
$ + t2j*drho2drm2(m)
|
||||
$ + t3j*drho3drm2(m))
|
||||
enddo
|
||||
|
||||
c Compute derivatives wrt sij, but only if necessary
|
||||
if (dscrfcn(jn).ne.0.d0) then
|
||||
drho0ds1 = rhoa0j
|
||||
drho0ds2 = rhoa0i
|
||||
a1 = 2.d0/rij
|
||||
drho1ds1 = a1*rhoa1j*arg1i1
|
||||
drho1ds2 = a1*rhoa1i*arg1j1
|
||||
a2 = 2.d0/rij2
|
||||
drho2ds1 = a2*rhoa2j*arg1i2
|
||||
$ - 2.d0/3.d0*Arho2b(i)*rhoa2j
|
||||
drho2ds2 = a2*rhoa2i*arg1j2
|
||||
$ - 2.d0/3.d0*Arho2b(j)*rhoa2i
|
||||
a3 = 2.d0/rij3
|
||||
a3a = 6.d0/(5.d0*rij)
|
||||
drho3ds1 = a3*rhoa3j*arg1i3 - a3a*rhoa3j*arg3i3
|
||||
drho3ds2 = a3*rhoa3i*arg1j3 - a3a*rhoa3i*arg3j3
|
||||
|
||||
ai = 0.d0
|
||||
if( rho0(i) .ne. 0.d0 ) then
|
||||
ai = rhoa0j/rho0(i)
|
||||
end if
|
||||
aj = 0.d0
|
||||
if( rho0(j) .ne. 0.d0 ) then
|
||||
aj = rhoa0i/rho0(j)
|
||||
end if
|
||||
|
||||
dt1ds1 = ai*(t1_meam(eltj)-t1i)
|
||||
dt1ds2 = aj*(t1_meam(elti)-t1j)
|
||||
dt2ds1 = ai*(t2_meam(eltj)-t2i)
|
||||
dt2ds2 = aj*(t2_meam(elti)-t2j)
|
||||
dt3ds1 = ai*(t3_meam(eltj)-t3i)
|
||||
dt3ds2 = aj*(t3_meam(elti)-t3j)
|
||||
drhods1 = dGamma1(i)*drho0ds1
|
||||
$ + dGamma2(i)*
|
||||
$ (dt1ds1*rho1(i)+t1i*drho1ds1
|
||||
$ + dt2ds1*rho2(i)+t2i*drho2ds1
|
||||
$ + dt3ds1*rho3(i)+t3i*drho3ds1)
|
||||
$ - dGamma3(i)*
|
||||
$ (shpi(1)*dt1ds1+shpi(2)*dt2ds1+shpi(3)*dt3ds1)
|
||||
drhods2 = dGamma1(j)*drho0ds2
|
||||
$ + dGamma2(j)*
|
||||
$ (dt1ds2*rho1(j)+t1j*drho1ds2
|
||||
$ + dt2ds2*rho2(j)+t2j*drho2ds2
|
||||
$ + dt3ds2*rho3(j)+t3j*drho3ds2)
|
||||
$ - dGamma3(j)*
|
||||
$ (shpj(1)*dt1ds2+shpj(2)*dt2ds2+shpj(3)*dt3ds2)
|
||||
endif
|
||||
|
||||
c Compute derivatives of energy wrt rij, sij and rij(3)
|
||||
dUdrij = phip*sij
|
||||
$ + fp(i)*drhodr1 + fp(j)*drhodr2
|
||||
dUdsij = 0.d0
|
||||
if (dscrfcn(jn).ne.0.d0) then
|
||||
dUdsij = phi
|
||||
$ + fp(i)*drhods1 + fp(j)*drhods2
|
||||
endif
|
||||
do m = 1,3
|
||||
dUdrijm(m) = fp(i)*drhodrm1(m) + fp(j)*drhodrm2(m)
|
||||
enddo
|
||||
|
||||
dUdrij = phip*sij
|
||||
$ + fp(i)*drhodr1 + fp(j)*drhodr2
|
||||
dUdsij = 0.d0
|
||||
if (dscrfcn(jn).ne.0.d0) then
|
||||
dUdsij = phi
|
||||
$ + fp(i)*drhods1 + fp(j)*drhods2
|
||||
endif
|
||||
do m = 1,3
|
||||
dUdrijm(m) = fp(i)*drhodrm1(m) + fp(j)*drhodrm2(m)
|
||||
enddo
|
||||
|
||||
c Add the part of the force due to dUdrij and dUdsij
|
||||
|
||||
force = dUdrij*recip + dUdsij*dscrfcn(jn)
|
||||
do m = 1,3
|
||||
forcem = delij(m)*force + dUdrijm(m)
|
||||
f(m,i) = f(m,i) + forcem
|
||||
f(m,j) = f(m,j) - forcem
|
||||
enddo
|
||||
force = dUdrij*recip + dUdsij*dscrfcn(jn)
|
||||
do m = 1,3
|
||||
forcem = delij(m)*force + dUdrijm(m)
|
||||
f(m,i) = f(m,i) + forcem
|
||||
f(m,j) = f(m,j) - forcem
|
||||
enddo
|
||||
|
||||
c Tabulate per-atom virial as symmetrized stress tensor
|
||||
|
||||
if (vflag_atom.ne.0) then
|
||||
fi(1) = delij(1)*force + dUdrijm(1)
|
||||
fi(2) = delij(2)*force + dUdrijm(2)
|
||||
fi(3) = delij(3)*force + dUdrijm(3)
|
||||
v(1) = -0.5 * (delij(1) * fi(1))
|
||||
v(2) = -0.5 * (delij(2) * fi(2))
|
||||
v(3) = -0.5 * (delij(3) * fi(3))
|
||||
v(4) = -0.25 * (delij(1)*fi(2) + delij(2)*fi(1))
|
||||
v(5) = -0.25 * (delij(1)*fi(3) + delij(3)*fi(1))
|
||||
v(6) = -0.25 * (delij(2)*fi(3) + delij(3)*fi(2))
|
||||
if (vflag_atom.ne.0) then
|
||||
fi(1) = delij(1)*force + dUdrijm(1)
|
||||
fi(2) = delij(2)*force + dUdrijm(2)
|
||||
fi(3) = delij(3)*force + dUdrijm(3)
|
||||
v(1) = -0.5 * (delij(1) * fi(1))
|
||||
v(2) = -0.5 * (delij(2) * fi(2))
|
||||
v(3) = -0.5 * (delij(3) * fi(3))
|
||||
v(4) = -0.25 * (delij(1)*fi(2) + delij(2)*fi(1))
|
||||
v(5) = -0.25 * (delij(1)*fi(3) + delij(3)*fi(1))
|
||||
v(6) = -0.25 * (delij(2)*fi(3) + delij(3)*fi(2))
|
||||
|
||||
vatom(1,i) = vatom(1,i) + v(1)
|
||||
vatom(2,i) = vatom(2,i) + v(2)
|
||||
vatom(3,i) = vatom(3,i) + v(3)
|
||||
vatom(4,i) = vatom(4,i) + v(4)
|
||||
vatom(5,i) = vatom(5,i) + v(5)
|
||||
vatom(6,i) = vatom(6,i) + v(6)
|
||||
vatom(1,j) = vatom(1,j) + v(1)
|
||||
vatom(2,j) = vatom(2,j) + v(2)
|
||||
vatom(3,j) = vatom(3,j) + v(3)
|
||||
vatom(4,j) = vatom(4,j) + v(4)
|
||||
vatom(5,j) = vatom(5,j) + v(5)
|
||||
vatom(6,j) = vatom(6,j) + v(6)
|
||||
endif
|
||||
vatom(1,i) = vatom(1,i) + v(1)
|
||||
vatom(2,i) = vatom(2,i) + v(2)
|
||||
vatom(3,i) = vatom(3,i) + v(3)
|
||||
vatom(4,i) = vatom(4,i) + v(4)
|
||||
vatom(5,i) = vatom(5,i) + v(5)
|
||||
vatom(6,i) = vatom(6,i) + v(6)
|
||||
vatom(1,j) = vatom(1,j) + v(1)
|
||||
vatom(2,j) = vatom(2,j) + v(2)
|
||||
vatom(3,j) = vatom(3,j) + v(3)
|
||||
vatom(4,j) = vatom(4,j) + v(4)
|
||||
vatom(5,j) = vatom(5,j) + v(5)
|
||||
vatom(6,j) = vatom(6,j) + v(6)
|
||||
endif
|
||||
|
||||
c Now compute forces on other atoms k due to change in sij
|
||||
|
||||
if (sij.eq.0.d0.or.sij.eq.1.d0) goto 100
|
||||
do kn = 1,numneigh_full
|
||||
k = firstneigh_full(kn)
|
||||
if (k.ne.j) then
|
||||
call dsij(i,j,k,jn,nmax,numneigh,rij2,dsij1,dsij2,
|
||||
$ ntype,type,fmap,x,scrfcn,fcpair)
|
||||
if (dsij1.ne.0.d0.or.dsij2.ne.0.d0) then
|
||||
force1 = dUdsij*dsij1
|
||||
force2 = dUdsij*dsij2
|
||||
do m = 1,3
|
||||
delik(m) = x(m,k) - x(m,i)
|
||||
deljk(m) = x(m,k) - x(m,j)
|
||||
enddo
|
||||
do m = 1,3
|
||||
f(m,i) = f(m,i) + force1*delik(m)
|
||||
f(m,j) = f(m,j) + force2*deljk(m)
|
||||
f(m,k) = f(m,k) - force1*delik(m)
|
||||
$ - force2*deljk(m)
|
||||
enddo
|
||||
if (sij.eq.0.d0.or.sij.eq.1.d0) goto 100
|
||||
do kn = 1,numneigh_full
|
||||
k = firstneigh_full(kn)
|
||||
eltk = fmap(type(k))
|
||||
if (k.ne.j.and.eltk.gt.0) then
|
||||
call dsij(i,j,k,jn,nmax,numneigh,rij2,dsij1,dsij2,
|
||||
$ ntype,type,fmap,x,scrfcn,fcpair)
|
||||
if (dsij1.ne.0.d0.or.dsij2.ne.0.d0) then
|
||||
force1 = dUdsij*dsij1
|
||||
force2 = dUdsij*dsij2
|
||||
do m = 1,3
|
||||
delik(m) = x(m,k) - x(m,i)
|
||||
deljk(m) = x(m,k) - x(m,j)
|
||||
enddo
|
||||
do m = 1,3
|
||||
f(m,i) = f(m,i) + force1*delik(m)
|
||||
f(m,j) = f(m,j) + force2*deljk(m)
|
||||
f(m,k) = f(m,k) - force1*delik(m)
|
||||
$ - force2*deljk(m)
|
||||
enddo
|
||||
|
||||
c Tabulate per-atom virial as symmetrized stress tensor
|
||||
|
||||
if (vflag_atom.ne.0) then
|
||||
fi(1) = force1*delik(1)
|
||||
fi(2) = force1*delik(2)
|
||||
fi(3) = force1*delik(3)
|
||||
fj(1) = force2*deljk(1)
|
||||
fj(2) = force2*deljk(2)
|
||||
fj(3) = force2*deljk(3)
|
||||
v(1) = -third * (delik(1)*fi(1) + deljk(1)*fj(1))
|
||||
v(2) = -third * (delik(2)*fi(2) + deljk(2)*fj(2))
|
||||
v(3) = -third * (delik(3)*fi(3) + deljk(3)*fj(3))
|
||||
v(4) = -sixth * (delik(1)*fi(2) + deljk(1)*fj(2) +
|
||||
$ delik(2)*fi(1) + deljk(2)*fj(1))
|
||||
v(5) = -sixth * (delik(1)*fi(3) + deljk(1)*fj(3) +
|
||||
$ delik(3)*fi(1) + deljk(3)*fj(1))
|
||||
v(6) = -sixth * (delik(2)*fi(3) + deljk(2)*fj(3) +
|
||||
$ delik(3)*fi(2) + deljk(3)*fj(2))
|
||||
if (vflag_atom.ne.0) then
|
||||
fi(1) = force1*delik(1)
|
||||
fi(2) = force1*delik(2)
|
||||
fi(3) = force1*delik(3)
|
||||
fj(1) = force2*deljk(1)
|
||||
fj(2) = force2*deljk(2)
|
||||
fj(3) = force2*deljk(3)
|
||||
v(1) = -third * (delik(1)*fi(1) + deljk(1)*fj(1))
|
||||
v(2) = -third * (delik(2)*fi(2) + deljk(2)*fj(2))
|
||||
v(3) = -third * (delik(3)*fi(3) + deljk(3)*fj(3))
|
||||
v(4) = -sixth * (delik(1)*fi(2) + deljk(1)*fj(2) +
|
||||
$ delik(2)*fi(1) + deljk(2)*fj(1))
|
||||
v(5) = -sixth * (delik(1)*fi(3) + deljk(1)*fj(3) +
|
||||
$ delik(3)*fi(1) + deljk(3)*fj(1))
|
||||
v(6) = -sixth * (delik(2)*fi(3) + deljk(2)*fj(3) +
|
||||
$ delik(3)*fi(2) + deljk(3)*fj(2))
|
||||
|
||||
vatom(1,i) = vatom(1,i) + v(1)
|
||||
vatom(2,i) = vatom(2,i) + v(2)
|
||||
vatom(3,i) = vatom(3,i) + v(3)
|
||||
vatom(4,i) = vatom(4,i) + v(4)
|
||||
vatom(5,i) = vatom(5,i) + v(5)
|
||||
vatom(6,i) = vatom(6,i) + v(6)
|
||||
vatom(1,j) = vatom(1,j) + v(1)
|
||||
vatom(2,j) = vatom(2,j) + v(2)
|
||||
vatom(3,j) = vatom(3,j) + v(3)
|
||||
vatom(4,j) = vatom(4,j) + v(4)
|
||||
vatom(5,j) = vatom(5,j) + v(5)
|
||||
vatom(6,j) = vatom(6,j) + v(6)
|
||||
vatom(1,k) = vatom(1,k) + v(1)
|
||||
vatom(2,k) = vatom(2,k) + v(2)
|
||||
vatom(3,k) = vatom(3,k) + v(3)
|
||||
vatom(4,k) = vatom(4,k) + v(4)
|
||||
vatom(5,k) = vatom(5,k) + v(5)
|
||||
vatom(6,k) = vatom(6,k) + v(6)
|
||||
endif
|
||||
|
||||
vatom(1,i) = vatom(1,i) + v(1)
|
||||
vatom(2,i) = vatom(2,i) + v(2)
|
||||
vatom(3,i) = vatom(3,i) + v(3)
|
||||
vatom(4,i) = vatom(4,i) + v(4)
|
||||
vatom(5,i) = vatom(5,i) + v(5)
|
||||
vatom(6,i) = vatom(6,i) + v(6)
|
||||
vatom(1,j) = vatom(1,j) + v(1)
|
||||
vatom(2,j) = vatom(2,j) + v(2)
|
||||
vatom(3,j) = vatom(3,j) + v(3)
|
||||
vatom(4,j) = vatom(4,j) + v(4)
|
||||
vatom(5,j) = vatom(5,j) + v(5)
|
||||
vatom(6,j) = vatom(6,j) + v(6)
|
||||
vatom(1,k) = vatom(1,k) + v(1)
|
||||
vatom(2,k) = vatom(2,k) + v(2)
|
||||
vatom(3,k) = vatom(3,k) + v(3)
|
||||
vatom(4,k) = vatom(4,k) + v(4)
|
||||
vatom(5,k) = vatom(5,k) + v(5)
|
||||
vatom(6,k) = vatom(6,k) + v(6)
|
||||
endif
|
||||
|
||||
endif
|
||||
endif
|
||||
c end of k loop
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
100 continue
|
||||
endif
|
||||
100 continue
|
||||
endif
|
||||
c end of j loop
|
||||
enddo
|
||||
enddo
|
||||
|
||||
c else if elti=0, this is not a meam atom
|
||||
endif
|
||||
|
||||
return
|
||||
end
|
||||
|
|
|
|||
Loading…
Reference in New Issue