root / src / egrad_chamfre.f90 @ 1
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| 1 | 1 | equemene | !*************############### Attention ###############************* |
|---|---|---|---|
| 2 | 1 | equemene | !(a) Two parameters aa and br(3,3) must be provided in main program |
| 3 | 1 | equemene | !(b) At first, z=0 for the outmost surface |
| 4 | 1 | equemene | !(c) The units of all parameters are not atomic units, but angstrom, eV etc. |
| 5 | 1 | equemene | !(d) Before using this routine, you must confirm that the energy is CONSISTENT with its derivative. |
| 6 | 1 | equemene | ! This check of consistency is VERY IMPORTANT for energy conservation in MD. |
| 7 | 1 | equemene | !!! |
| 8 | 1 | equemene | !! xa, ya,za present the positions of atoms. v is the energy of the system. dvdr present the force along the x,y,z directions. |
| 9 | 1 | equemene | !! |
| 10 | 1 | equemene | subroutine egrad_chamfre(Nat,V,Geom,Grad) |
| 11 | 1 | equemene | ! WAS xa,ya,za,v,dvdr) |
| 12 | 1 | equemene | |
| 13 | 1 | equemene | |
| 14 | 1 | equemene | use Path_module, only : Lat_a,Lat_b,Lat_c,order,orderinv,renum |
| 15 | 1 | equemene | use Io_module |
| 16 | 1 | equemene | |
| 17 | 1 | equemene | |
| 18 | 1 | equemene | IMPLICIT NONE |
| 19 | 1 | equemene | |
| 20 | 1 | equemene | INTEGER(KINT), INTENT(IN) :: Nat |
| 21 | 1 | equemene | REAL(KREAL), INTENT(OUT) :: V,grad(Nat*3) |
| 22 | 1 | equemene | REAL(KREAL), INTENT(IN) :: Geom(Nat,3) |
| 23 | 1 | equemene | |
| 24 | 1 | equemene | ! Bohr --> Angstr |
| 25 | 1 | equemene | real(KREAL), parameter :: BOHR = 0.52917726D+00 |
| 26 | 1 | equemene | |
| 27 | 1 | equemene | !! PFL 2010 Nov. 28 -> |
| 28 | 1 | equemene | ! for now I keep this old F77 scheme. This has to be replaced by ALLOCATABLE |
| 29 | 1 | equemene | ! things |
| 30 | 1 | equemene | ! <- PFL 2010 Nov 28. |
| 31 | 1 | equemene | REAL(KREAL) :: xa(100),ya(100),za(100),dvdr(100,3) |
| 32 | 1 | equemene | REAL(KREAL) :: rshort,rlong,zshort,zlong |
| 33 | 1 | equemene | REAL(KREAL), SAVE :: rnc,rnn,rhh,rch,rnh,ann(100),anc(100),anh(100),ach(100),ahh(100),a(100) |
| 34 | 1 | equemene | REAL(KREAL) :: dv(100,10,3),df(100,10,3) |
| 35 | 1 | equemene | REAL(KREAL) :: px(9000),py(9000),pz(9000),tmp,temp,rtemp,yf |
| 36 | 1 | equemene | INTEGER(KINT) :: ka(9000),kx(9000),ky(9000),itx,ity,nf(100),mf(100,500) |
| 37 | 1 | equemene | REAL(KREAL) :: xi(3),xj(3),xk(3),rij,rik,rjk,rji,rki,er,eb |
| 38 | 1 | equemene | REAL(KREAL) :: fcut,tf,bodij,bodji,bod,cost,gtheta,dgdt,xt,t1,t2,t3 |
| 39 | 1 | equemene | REAL(KREAL) :: zi,fcut2 |
| 40 | 1 | equemene | INTEGER(KINT) :: np,nq,nh,nc |
| 41 | 1 | equemene | INTEGER(KINT) :: i, j, nn, m, n, mid, n1, im, jm, n2,n3,n4, iat |
| 42 | 1 | equemene | LOGICAL, SAVE :: First=.TRUE. |
| 43 | 1 | equemene | LOGICAL :: debug, FExist |
| 44 | 1 | equemene | |
| 45 | 1 | equemene | common/zdis/zshort,zlong |
| 46 | 1 | equemene | common/rdistanc/rshort,rlong |
| 47 | 1 | equemene | |
| 48 | 1 | equemene | |
| 49 | 1 | equemene | INTERFACE |
| 50 | 1 | equemene | function valid(string) result (isValid) |
| 51 | 1 | equemene | CHARACTER(*), intent(in) :: string |
| 52 | 1 | equemene | logical :: isValid |
| 53 | 1 | equemene | END function VALID |
| 54 | 1 | equemene | |
| 55 | 1 | equemene | END INTERFACE |
| 56 | 1 | equemene | |
| 57 | 1 | equemene | !********************************************** |
| 58 | 1 | equemene | |
| 59 | 1 | equemene | |
| 60 | 1 | equemene | debug=valid('egrad_chamfre')
|
| 61 | 1 | equemene | |
| 62 | 1 | equemene | if (debug) Call Header('Entering Egrad_chamfre')
|
| 63 | 1 | equemene | |
| 64 | 1 | equemene | v=0.0;dvdr=0.0 |
| 65 | 1 | equemene | !******prepare the parameters of REBO potential |
| 66 | 1 | equemene | !rshort=3.5 |
| 67 | 1 | equemene | !rlong=3.9 |
| 68 | 1 | equemene | zshort=3.5 |
| 69 | 1 | equemene | zlong=4.5 |
| 70 | 1 | equemene | |
| 71 | 1 | equemene | rnn=3.2 !! to adjust |
| 72 | 1 | equemene | rnc=3.5 !! to adjust |
| 73 | 1 | equemene | rnh=3.0 !! to adjust |
| 74 | 1 | equemene | rch=3.2 !! to adjust |
| 75 | 1 | equemene | rhh=3.2 !! to adjust |
| 76 | 1 | equemene | |
| 77 | 1 | equemene | !rph=rlong |
| 78 | 1 | equemene | |
| 79 | 1 | equemene | if (First) THEN |
| 80 | 1 | equemene | First=.FALSE. |
| 81 | 1 | equemene | INQUIRE(FILE="parameter.dat",EXIST=FExist) |
| 82 | 1 | equemene | if (.NOT.Fexist) THEN |
| 83 | 1 | equemene | WRITE(*,*) "!!!!!!!!!!!! ERROR !!!!!!!!!!!!!!!!" |
| 84 | 1 | equemene | WRITE(*,*) "!! egrad_chamfre !!!!" |
| 85 | 1 | equemene | WRITE(*,*) "The file parameter.dat does not exists." |
| 86 | 1 | equemene | WRITE(*,*) "!! egrad_chamfre !!!!" |
| 87 | 1 | equemene | WRITE(*,*) "!!!!!!!!!!!! ERROR !!!!!!!!!!!!!!!!" |
| 88 | 1 | equemene | STOP |
| 89 | 1 | equemene | END IF |
| 90 | 1 | equemene | open(1,file="parameter.dat") |
| 91 | 1 | equemene | do i=1,5 !Ni-Ni |
| 92 | 1 | equemene | read(1,*)ann(i) |
| 93 | 1 | equemene | enddo |
| 94 | 1 | equemene | |
| 95 | 1 | equemene | do i=1,5 !Ni-C |
| 96 | 1 | equemene | read(1,*)anc(i) |
| 97 | 1 | equemene | enddo |
| 98 | 1 | equemene | |
| 99 | 1 | equemene | do i=1,5 !Ni-H |
| 100 | 1 | equemene | read(1,*)anh(i) |
| 101 | 1 | equemene | enddo |
| 102 | 1 | equemene | |
| 103 | 1 | equemene | do i=1,5 !H-H |
| 104 | 1 | equemene | read(1,*)ahh(i) |
| 105 | 1 | equemene | enddo |
| 106 | 1 | equemene | do i=1,5 !C-H |
| 107 | 1 | equemene | read(1,*)ach(i) |
| 108 | 1 | equemene | enddo |
| 109 | 1 | equemene | !********LONG INTERACTION ********** |
| 110 | 1 | equemene | !do i=1,2 |
| 111 | 1 | equemene | !read(1,*)a(i) |
| 112 | 1 | equemene | !enddo |
| 113 | 1 | equemene | close(1) |
| 114 | 1 | equemene | END IF |
| 115 | 1 | equemene | !************************************ |
| 116 | 1 | equemene | np=45 |
| 117 | 1 | equemene | nh=4 |
| 118 | 1 | equemene | nc=1 |
| 119 | 1 | equemene | nq=np+nh+nc |
| 120 | 1 | equemene | !************************************ |
| 121 | 1 | equemene | |
| 122 | 1 | equemene | DO I=1,Nat |
| 123 | 1 | equemene | Iat=Order(I) |
| 124 | 1 | equemene | xa(I)=Geom(Iat,1) |
| 125 | 1 | equemene | ya(I)=Geom(Iat,2) |
| 126 | 1 | equemene | za(I)=Geom(Iat,3) |
| 127 | 1 | equemene | END DO |
| 128 | 1 | equemene | |
| 129 | 1 | equemene | px=0.0;py=0.0;pz=0.0 |
| 130 | 1 | equemene | nn=0 |
| 131 | 1 | equemene | do m=-1,1 |
| 132 | 1 | equemene | do n=-1,1 |
| 133 | 1 | equemene | do i=1,nq |
| 134 | 1 | equemene | if(m==0.and.n==0.and.i==1)mid=nn |
| 135 | 1 | equemene | nn=nn+1 |
| 136 | 1 | equemene | px(nn)=xa(i)+m*lat_a(1)+n*lat_b(1) |
| 137 | 1 | equemene | py(nn)=ya(i)+m*lat_a(2)+n*lat_b(2) |
| 138 | 1 | equemene | pz(nn)=za(i) |
| 139 | 1 | equemene | ka(nn)=i;kx(nn)=m;ky(nn)=n |
| 140 | 1 | equemene | enddo |
| 141 | 1 | equemene | enddo |
| 142 | 1 | equemene | enddo |
| 143 | 1 | equemene | !***********************xyz file required for MS input |
| 144 | 1 | equemene | open(123,file="111.xyz",ACCESS='APPEND') |
| 145 | 1 | equemene | write(123,*)nn |
| 146 | 1 | equemene | write(123,*) |
| 147 | 1 | equemene | do i=1,nn |
| 148 | 1 | equemene | if(ka(i)<(np+1))then |
| 149 | 1 | equemene | write(123,10)'Ni',px(i),py(i),pz(i) |
| 150 | 1 | equemene | elseif (ka(i)<np+5) then |
| 151 | 1 | equemene | write(123,10)'H',px(i),py(i),pz(i) |
| 152 | 1 | equemene | else |
| 153 | 1 | equemene | write(123,10)'C',px(i),py(i),pz(i) |
| 154 | 1 | equemene | 10 format(a6,3f15.8) |
| 155 | 1 | equemene | endif |
| 156 | 1 | equemene | enddo |
| 157 | 1 | equemene | close(123) |
| 158 | 1 | equemene | !****************************************** |
| 159 | 1 | equemene | do i=1,nq |
| 160 | 1 | equemene | tmp=px(i);px(i)=px(i+mid);px(i+mid)=tmp |
| 161 | 1 | equemene | tmp=py(i);py(i)=py(i+mid);py(i+mid)=tmp |
| 162 | 1 | equemene | tmp=pz(i);pz(i)=pz(i+mid);pz(i+mid)=tmp |
| 163 | 1 | equemene | itx=kx(i);kx(i)=kx(i+mid);kx(i+mid)=itx |
| 164 | 1 | equemene | ity=ky(i);ky(i)=ky(i+mid);ky(i+mid)=ity |
| 165 | 1 | equemene | enddo |
| 166 | 1 | equemene | mid=0 |
| 167 | 1 | equemene | !****************************************** |
| 168 | 1 | equemene | nf=0;mf=0 |
| 169 | 1 | equemene | do i=1,nq |
| 170 | 1 | equemene | nf(i)=0 |
| 171 | 1 | equemene | do j=1,nn |
| 172 | 1 | equemene | temp=sqrt((px(i)-px(j))**2+(py(i)-py(j))**2+(pz(i)-pz(j))**2) |
| 173 | 1 | equemene | ! |
| 174 | 1 | equemene | !rtemp=rlong |
| 175 | 1 | equemene | if (ka(i+mid)<np+1.and.ka(j+mid)<np+1)then ! Ni-Ni |
| 176 | 1 | equemene | |
| 177 | 1 | equemene | rtemp=rnn |
| 178 | 1 | equemene | endif |
| 179 | 1 | equemene | if (ka(i+mid)<np+1.and.ka(j+mid)>np.and.ka(j+mid)<np+5)then ! Ni-H |
| 180 | 1 | equemene | |
| 181 | 1 | equemene | rtemp=rnh |
| 182 | 1 | equemene | endif |
| 183 | 1 | equemene | if (ka(i+mid)<np+1.and.ka(j+mid)>np+4) then ! Ni-C |
| 184 | 1 | equemene | |
| 185 | 1 | equemene | rtemp=rnc |
| 186 | 1 | equemene | endif |
| 187 | 1 | equemene | if (ka(i+mid)>np.and.ka(i+mid)<np+5.and.ka(j+mid)>np+4) then ! H-C |
| 188 | 1 | equemene | |
| 189 | 1 | equemene | rtemp=rch |
| 190 | 1 | equemene | endif |
| 191 | 1 | equemene | if (ka(i+mid)>np.and.ka(i+mid)<np+5.and.ka(j+mid)>np.and.ka(j+mid)<np+5)then ! H-H |
| 192 | 1 | equemene | |
| 193 | 1 | equemene | rtemp=rhh |
| 194 | 1 | equemene | endif |
| 195 | 1 | equemene | if (ka(i+mid)>np.and.ka(i+mid)<np+5.and.ka(j+mid)<np+1) then ! H-Ni |
| 196 | 1 | equemene | |
| 197 | 1 | equemene | rtemp=rnh |
| 198 | 1 | equemene | endif |
| 199 | 1 | equemene | if (ka(i+mid)>np+4.and.ka(j+mid)<np+1) then ! C-Ni |
| 200 | 1 | equemene | |
| 201 | 1 | equemene | rtemp=rnc |
| 202 | 1 | equemene | endif |
| 203 | 1 | equemene | if (ka(i+mid)>np+4.and.ka(j+mid)>np.and.ka(j+mid)<np+5) then ! C-H |
| 204 | 1 | equemene | |
| 205 | 1 | equemene | rtemp=rch |
| 206 | 1 | equemene | endif |
| 207 | 1 | equemene | |
| 208 | 1 | equemene | if(temp>0.1.and.temp<rtemp)then |
| 209 | 1 | equemene | nf(i)=nf(i)+1 |
| 210 | 1 | equemene | mf(i,nf(i))=j |
| 211 | 1 | equemene | endif |
| 212 | 1 | equemene | ! |
| 213 | 1 | equemene | enddo |
| 214 | 1 | equemene | !write(*,*)nf(i) |
| 215 | 1 | equemene | enddo |
| 216 | 1 | equemene | !************************************** |
| 217 | 1 | equemene | !stop |
| 218 | 1 | equemene | |
| 219 | 1 | equemene | !*************************************Starting to calculate the sum |
| 220 | 1 | equemene | yf=0.0;dvdr=0.0 |
| 221 | 1 | equemene | do i=1,nq |
| 222 | 1 | equemene | er=0.0;eb=0.0 |
| 223 | 1 | equemene | dv=0.0;df=0.0 |
| 224 | 1 | equemene | do j=1,nf(i) |
| 225 | 1 | equemene | |
| 226 | 1 | equemene | xi(1)=px(i); xi(2)=py(i); xi(3)=pz(i) |
| 227 | 1 | equemene | xj(1)=px(mf(i,j));xj(2)=py(mf(i,j));xj(3)=pz(mf(i,j)) |
| 228 | 1 | equemene | rij=sqrt((xj(1)-xi(1))**2.0+(xj(2)-xi(2))**2.0+(xj(3)-xi(3))**2.0) |
| 229 | 1 | equemene | n1=ka(i)/(np+1);n2=ka(mf(i,j))/(np+1) !!! Ni 46 H 50 C |
| 230 | 1 | equemene | n3=ka(i)/(np+5);n4=ka(mf(i,j))/(np+5) |
| 231 | 1 | equemene | |
| 232 | 1 | equemene | !**********************************Ni-Ni interaction |
| 233 | 1 | equemene | ! ********** |
| 234 | 1 | equemene | if(n1==0.and.n3==0.and.n2==0.and.n4==0)then !Ni-Ni |
| 235 | 1 | equemene | call fctNiNi(rnn,rij,fcut) |
| 236 | 1 | equemene | call dfcutNiNi(rnn,rij,tf) |
| 237 | 1 | equemene | eb=eb+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
| 238 | 1 | equemene | er=er+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*fcut |
| 239 | 1 | equemene | |
| 240 | 1 | equemene | !Calculation of FORCE |
| 241 | 1 | equemene | do im=1,3 |
| 242 | 1 | equemene | dv(i,1,im)=dv(i,1,im)+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*fcut*(-ann(2)/ann(3))*(xi(im)-xj(im))/rij |
| 243 | 1 | equemene | dv(i,2,im)=dv(i,2,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
| 244 | 1 | equemene | dv(i,3,im)=dv(i,3,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut*(-2.0*ann(1)/ann(3))*(xi(im)-xj(im))/rij |
| 245 | 1 | equemene | dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*fcut*(-ann(2)/ann(3))*(xj(im)-xi(im))/rij |
| 246 | 1 | equemene | dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
| 247 | 1 | equemene | dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut*(-2.0*ann(1)/ann(3))*(xj(im)-xi(im))/rij |
| 248 | 1 | equemene | |
| 249 | 1 | equemene | df(i,1,im)=df(i,1,im)+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 250 | 1 | equemene | df(i,2,im)=df(i,2,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
| 251 | 1 | equemene | df(i,3,im)=df(i,3,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 252 | 1 | equemene | df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 253 | 1 | equemene | df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
| 254 | 1 | equemene | df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 255 | 1 | equemene | enddo |
| 256 | 1 | equemene | ! |
| 257 | 1 | equemene | endif |
| 258 | 1 | equemene | |
| 259 | 1 | equemene | !**********************************Ni-H interaction |
| 260 | 1 | equemene | ! ********** |
| 261 | 1 | equemene | if(n1==0.and.n3==0.and.n2==1.and.n4==0)then !Ni-H |
| 262 | 1 | equemene | call fctNiH(rnh,rij,fcut) |
| 263 | 1 | equemene | call dfcutNiH(rnh,rij,tf) |
| 264 | 1 | equemene | eb=eb+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 265 | 1 | equemene | er=er+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut |
| 266 | 1 | equemene | |
| 267 | 1 | equemene | !Calculation of FORCE |
| 268 | 1 | equemene | do im=1,3 |
| 269 | 1 | equemene | dv(i,1,im)=dv(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut*(-anh(2)/anh(3))*(xi(im)-xj(im))/rij |
| 270 | 1 | equemene | dv(i,2,im)=dv(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 271 | 1 | equemene | dv(i,3,im)=dv(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut*(-2.0*anh(1)/anh(3))*(xi(im)-xj(im))/rij |
| 272 | 1 | equemene | dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut*(-anh(2)/anh(3))*(xj(im)-xi(im))/rij |
| 273 | 1 | equemene | dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 274 | 1 | equemene | dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut*(-2.0*anh(1)/anh(3))*(xj(im)-xi(im))/rij |
| 275 | 1 | equemene | |
| 276 | 1 | equemene | df(i,1,im)=df(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 277 | 1 | equemene | df(i,2,im)=df(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 278 | 1 | equemene | df(i,3,im)=df(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 279 | 1 | equemene | df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 280 | 1 | equemene | df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 281 | 1 | equemene | df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 282 | 1 | equemene | enddo |
| 283 | 1 | equemene | ! |
| 284 | 1 | equemene | ! |
| 285 | 1 | equemene | endif |
| 286 | 1 | equemene | |
| 287 | 1 | equemene | !**********************************Ni-C interaction |
| 288 | 1 | equemene | ! ********** |
| 289 | 1 | equemene | if(n1==0.and.n3==0.and.n2==1.and.n4==1)then !Ni-C |
| 290 | 1 | equemene | call fctNiC(rnc,rij,fcut) |
| 291 | 1 | equemene | call dfcutNiC(rnc,rij,tf) |
| 292 | 1 | equemene | eb=eb+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 293 | 1 | equemene | er=er+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut |
| 294 | 1 | equemene | |
| 295 | 1 | equemene | !Calculation of FORCE |
| 296 | 1 | equemene | do im=1,3 |
| 297 | 1 | equemene | dv(i,1,im)=dv(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut*(-anc(2)/anc(3))*(xi(im)-xj(im))/rij |
| 298 | 1 | equemene | dv(i,2,im)=dv(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 299 | 1 | equemene | dv(i,3,im)=dv(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut*(-2.0*anc(1)/anc(3))*(xi(im)-xj(im))/rij |
| 300 | 1 | equemene | dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut*(-anc(2)/anc(3))*(xj(im)-xi(im))/rij |
| 301 | 1 | equemene | dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 302 | 1 | equemene | dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut*(-2.0*anc(1)/anc(3))*(xj(im)-xi(im))/rij |
| 303 | 1 | equemene | |
| 304 | 1 | equemene | df(i,1,im)=df(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 305 | 1 | equemene | df(i,2,im)=df(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 306 | 1 | equemene | df(i,3,im)=df(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 307 | 1 | equemene | df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 308 | 1 | equemene | df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 309 | 1 | equemene | df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 310 | 1 | equemene | enddo |
| 311 | 1 | equemene | ! |
| 312 | 1 | equemene | endif |
| 313 | 1 | equemene | !!**********************************H-Ni interaction |
| 314 | 1 | equemene | ! ********** |
| 315 | 1 | equemene | if(n1==1.and.n3==0.and.n2==0.and.n4==0)then ! H-Ni |
| 316 | 1 | equemene | call fctNiH(rnh,rij,fcut) |
| 317 | 1 | equemene | call dfcutNiH(rnh,rij,tf) |
| 318 | 1 | equemene | eb=eb+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 319 | 1 | equemene | er=er+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut |
| 320 | 1 | equemene | |
| 321 | 1 | equemene | !Calculation of FORCE |
| 322 | 1 | equemene | do im=1,3 |
| 323 | 1 | equemene | dv(i,1,im)=dv(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut*(-anh(2)/anh(3))*(xi(im)-xj(im))/rij |
| 324 | 1 | equemene | dv(i,2,im)=dv(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 325 | 1 | equemene | dv(i,3,im)=dv(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut*(-2.0*anh(1)/anh(3))*(xi(im)-xj(im))/rij |
| 326 | 1 | equemene | dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut*(-anh(2)/anh(3))*(xj(im)-xi(im))/rij |
| 327 | 1 | equemene | dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 328 | 1 | equemene | dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut*(-2.0*anh(1)/anh(3))*(xj(im)-xi(im))/rij |
| 329 | 1 | equemene | |
| 330 | 1 | equemene | df(i,1,im)=df(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 331 | 1 | equemene | df(i,2,im)=df(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 332 | 1 | equemene | df(i,3,im)=df(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 333 | 1 | equemene | df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 334 | 1 | equemene | df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 335 | 1 | equemene | df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 336 | 1 | equemene | enddo |
| 337 | 1 | equemene | ! |
| 338 | 1 | equemene | endif |
| 339 | 1 | equemene | !!**********************************H-H interaction |
| 340 | 1 | equemene | ! ********** |
| 341 | 1 | equemene | if(n1==1.and.n3==0.and.n2==1.and.n4==0)then !H-H |
| 342 | 1 | equemene | call fctHH(rhh,rij,fcut) |
| 343 | 1 | equemene | call dfcutHH(rhh,rij,tf) |
| 344 | 1 | equemene | eb=eb+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
| 345 | 1 | equemene | er=er+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*fcut |
| 346 | 1 | equemene | |
| 347 | 1 | equemene | !Calculation of FORCE |
| 348 | 1 | equemene | do im=1,3 |
| 349 | 1 | equemene | dv(i,1,im)=dv(i,1,im)+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*fcut*(-ahh(2)/ahh(3))*(xi(im)-xj(im))/rij |
| 350 | 1 | equemene | dv(i,2,im)=dv(i,2,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
| 351 | 1 | equemene | dv(i,3,im)=dv(i,3,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut*(-2.0*ahh(1)/ahh(3))*(xi(im)-xj(im))/rij |
| 352 | 1 | equemene | dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*fcut*(-ahh(2)/ahh(3))*(xj(im)-xi(im))/rij |
| 353 | 1 | equemene | dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
| 354 | 1 | equemene | dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut*(-2.0*ahh(1)/ahh(3))*(xj(im)-xi(im))/rij |
| 355 | 1 | equemene | |
| 356 | 1 | equemene | df(i,1,im)=df(i,1,im)+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 357 | 1 | equemene | df(i,2,im)=df(i,2,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
| 358 | 1 | equemene | df(i,3,im)=df(i,3,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 359 | 1 | equemene | df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 360 | 1 | equemene | df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
| 361 | 1 | equemene | df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 362 | 1 | equemene | enddo |
| 363 | 1 | equemene | ! |
| 364 | 1 | equemene | endif |
| 365 | 1 | equemene | |
| 366 | 1 | equemene | |
| 367 | 1 | equemene | !!**********************************H-C interaction |
| 368 | 1 | equemene | ! ********** |
| 369 | 1 | equemene | if(n1==1.and.n3==0.and.n2==1.and.n4==1)then !H-C |
| 370 | 1 | equemene | call fctCH(rch,rij,fcut) |
| 371 | 1 | equemene | call dfcutCH(rch,rij,tf) |
| 372 | 1 | equemene | eb=eb+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 373 | 1 | equemene | er=er+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut |
| 374 | 1 | equemene | |
| 375 | 1 | equemene | !Calculation of FORCE |
| 376 | 1 | equemene | do im=1,3 |
| 377 | 1 | equemene | dv(i,1,im)=dv(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut*(-ach(2)/ach(3))*(xi(im)-xj(im))/rij |
| 378 | 1 | equemene | dv(i,2,im)=dv(i,2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 379 | 1 | equemene | dv(i,3,im)=dv(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut*(-2.0*ach(1)/ach(3))*(xi(im)-xj(im))/rij |
| 380 | 1 | equemene | dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut*(-ach(2)/ach(3))*(xj(im)-xi(im))/rij |
| 381 | 1 | equemene | dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 382 | 1 | equemene | dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut*(-2.0*ach(1)/ach(3))*(xj(im)-xi(im))/rij |
| 383 | 1 | equemene | |
| 384 | 1 | equemene | df(i,1,im)=df(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 385 | 1 | equemene | df(i,2,im)=df(i,2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 386 | 1 | equemene | df(i,3,im)=df(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 387 | 1 | equemene | df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 388 | 1 | equemene | df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 389 | 1 | equemene | df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 390 | 1 | equemene | enddo |
| 391 | 1 | equemene | ! |
| 392 | 1 | equemene | endif |
| 393 | 1 | equemene | !!**********************************C-Ni interaction |
| 394 | 1 | equemene | ! ********** |
| 395 | 1 | equemene | if(n1==1.and.n3==1.and.n2==0.and.n4==0)then !C-Ni |
| 396 | 1 | equemene | call fctNiC(rnc,rij,fcut) |
| 397 | 1 | equemene | call dfcutNiC(rnc,rij,tf) |
| 398 | 1 | equemene | eb=eb+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 399 | 1 | equemene | er=er+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut |
| 400 | 1 | equemene | |
| 401 | 1 | equemene | !Calculation of FORCE |
| 402 | 1 | equemene | do im=1,3 |
| 403 | 1 | equemene | dv(i,1,im)=dv(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut*(-anc(2)/anc(3))*(xi(im)-xj(im))/rij |
| 404 | 1 | equemene | dv(i,2,im)=dv(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 405 | 1 | equemene | dv(i,3,im)=dv(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut*(-2.0*anc(1)/anc(3))*(xi(im)-xj(im))/rij |
| 406 | 1 | equemene | dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut*(-anc(2)/anc(3))*(xj(im)-xi(im))/rij |
| 407 | 1 | equemene | dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 408 | 1 | equemene | dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut*(-2.0*anc(1)/anc(3))*(xj(im)-xi(im))/rij |
| 409 | 1 | equemene | |
| 410 | 1 | equemene | df(i,1,im)=df(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 411 | 1 | equemene | df(i,2,im)=df(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 412 | 1 | equemene | df(i,3,im)=df(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 413 | 1 | equemene | df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 414 | 1 | equemene | df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 415 | 1 | equemene | df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 416 | 1 | equemene | enddo |
| 417 | 1 | equemene | ! |
| 418 | 1 | equemene | |
| 419 | 1 | equemene | endif |
| 420 | 1 | equemene | !!**********************************C-H interaction |
| 421 | 1 | equemene | ! ********** |
| 422 | 1 | equemene | if(n1==1.and.n3==1.and.n2==1.and.n4==0)then !C-H |
| 423 | 1 | equemene | call fctCH(rch,rij,fcut) |
| 424 | 1 | equemene | call dfcutCH(rch,rij,tf) |
| 425 | 1 | equemene | eb=eb+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 426 | 1 | equemene | er=er+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut |
| 427 | 1 | equemene | |
| 428 | 1 | equemene | |
| 429 | 1 | equemene | !Calculation of FORCE |
| 430 | 1 | equemene | do im=1,3 |
| 431 | 1 | equemene | dv(i,1,im)=dv(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut*(-ach(2)/ach(3))*(xi(im)-xj(im))/rij |
| 432 | 1 | equemene | dv(i,2,im)=dv(i,2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 433 | 1 | equemene | dv(i,3,im)=dv(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut*(-2.0*ach(1)/ach(3))*(xi(im)-xj(im))/rij |
| 434 | 1 | equemene | dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut*(-ach(2)/ach(3))*(xj(im)-xi(im))/rij |
| 435 | 1 | equemene | dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 436 | 1 | equemene | dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut*(-2.0*ach(1)/ach(3))*(xj(im)-xi(im))/rij |
| 437 | 1 | equemene | |
| 438 | 1 | equemene | df(i,1,im)=df(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 439 | 1 | equemene | df(i,2,im)=df(i,2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 440 | 1 | equemene | df(i,3,im)=df(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*tf*(xi(im)-xj(im))/rij |
| 441 | 1 | equemene | df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 442 | 1 | equemene | df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 443 | 1 | equemene | df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 444 | 1 | equemene | enddo |
| 445 | 1 | equemene | ! |
| 446 | 1 | equemene | |
| 447 | 1 | equemene | endif |
| 448 | 1 | equemene | !!***************************ONE end**************** |
| 449 | 1 | equemene | |
| 450 | 1 | equemene | enddo |
| 451 | 1 | equemene | !!******** CALCULATION ENERGY |
| 452 | 1 | equemene | ! |
| 453 | 1 | equemene | yf=yf+er-sqrt(eb) |
| 454 | 1 | equemene | !!********* |
| 455 | 1 | equemene | do im=1,3 |
| 456 | 1 | equemene | dvdr(i,im)=dvdr(i,im)+dv(i,1,im)-0.5/(dv(i,2,im))**0.5*dv(i,3,im) |
| 457 | 1 | equemene | dvdr(i,im)=dvdr(i,im)+df(i,1,im)-0.5/(df(i,2,im))**0.5*df(i,3,im) |
| 458 | 1 | equemene | do j=1,nf(i+mid) |
| 459 | 1 | equemene | jm=ka(mf(i+mid,j)) |
| 460 | 1 | equemene | dvdr(jm,im)=dvdr(jm,im)+dv(jm,1,im)-0.5/(dv(i,2,im))**0.5*dv(jm,3,im) |
| 461 | 1 | equemene | dvdr(jm,im)=dvdr(jm,im)+df(jm,1,im)-0.5/(df(i,2,im))**0.5*df(jm,3,im) |
| 462 | 1 | equemene | enddo |
| 463 | 1 | equemene | enddo |
| 464 | 1 | equemene | ! |
| 465 | 1 | equemene | enddo |
| 466 | 1 | equemene | !!*****************************TWO ENDS************************** |
| 467 | 1 | equemene | !***************************************Long-ranged interaction |
| 468 | 1 | equemene | !do i=nq-4,nq |
| 469 | 1 | equemene | ! zi=pz(i+mid) !-0.3*aa*br(3,3) |
| 470 | 1 | equemene | ! call fct2(zshort,zlong,zi,fcut2) |
| 471 | 1 | equemene | ! call dfcut2(zshort,zlong,zi,tf) |
| 472 | 1 | equemene | ! yf=yf+fcut2*(a(6)-a(7)/zi**2.0) |
| 473 | 1 | equemene | |
| 474 | 1 | equemene | ! dvdr(i,3)=dvdr(i,3)+fcut2*(a(7)*2.0/zi**3.0)+tf*(a(6)-a(7)/zi**2.0) |
| 475 | 1 | equemene | |
| 476 | 1 | equemene | !enddo |
| 477 | 1 | equemene | !******************************************************************* |
| 478 | 1 | equemene | v=yf |
| 479 | 1 | equemene | do im=1,3 |
| 480 | 1 | equemene | do jm=1,nq |
| 481 | 1 | equemene | dvdr(jm,im)=dvdr(jm,im) |
| 482 | 1 | equemene | enddo |
| 483 | 1 | equemene | enddo |
| 484 | 1 | equemene | |
| 485 | 1 | equemene | !PFL: We convert dvdr into Grad |
| 486 | 1 | equemene | do jm=1,nq |
| 487 | 1 | equemene | Iat=Jm |
| 488 | 1 | equemene | if (renum) Iat=order(jm) |
| 489 | 1 | equemene | Grad(3*Iat-2:3*Iat)=dvdr(jm,1:3) |
| 490 | 1 | equemene | enddo |
| 491 | 1 | equemene | |
| 492 | 1 | equemene | if (debug) WRITE(*,*) "EGRAD_CHAMFRE, E=",V |
| 493 | 1 | equemene | |
| 494 | 1 | equemene | if (debug) call Header('Egrad_chamfre OVER')
|
| 495 | 1 | equemene | |
| 496 | 1 | equemene | !********************************************ENDENDENDENDENDENDENDEND |
| 497 | 1 | equemene | return |
| 498 | 1 | equemene | end subroutine egrad_chamfre |
| 499 | 1 | equemene | |
| 500 | 1 | equemene | !****************************************** |
| 501 | 1 | equemene | !**********PARAMETERS********************** |
| 502 | 1 | equemene | subroutine fctNiNi(r2,r,fcut) |
| 503 | 1 | equemene | |
| 504 | 1 | equemene | IMPLICIT NONE |
| 505 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 506 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 507 | 1 | equemene | |
| 508 | 1 | equemene | REAL(KREAL) :: r2,r,fcut,r1,pi |
| 509 | 1 | equemene | pi=4.0*atan(1.0) |
| 510 | 1 | equemene | r1=r2-0.5 |
| 511 | 1 | equemene | |
| 512 | 1 | equemene | if(r<=r1)then |
| 513 | 1 | equemene | fcut=1.0 |
| 514 | 1 | equemene | endif |
| 515 | 1 | equemene | if(r>r1.and.r<=r2)then |
| 516 | 1 | equemene | fcut=(1.0+cos(pi*(r-r1)/(r2-r1)))/2.0 |
| 517 | 1 | equemene | endif |
| 518 | 1 | equemene | if(r>r2)then |
| 519 | 1 | equemene | fcut=0.0 |
| 520 | 1 | equemene | endif |
| 521 | 1 | equemene | return |
| 522 | 1 | equemene | end subroutine fctNiNi |
| 523 | 1 | equemene | !!************ |
| 524 | 1 | equemene | subroutine dfcutNiNi(r2,r,df) |
| 525 | 1 | equemene | IMPLICIT NONE |
| 526 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 527 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 528 | 1 | equemene | REAL(KREAL) :: r, r2,df,pi,r1 |
| 529 | 1 | equemene | pi=4.0*atan(1.0) |
| 530 | 1 | equemene | r1=r2-0.5 |
| 531 | 1 | equemene | |
| 532 | 1 | equemene | if(r<=r1)then |
| 533 | 1 | equemene | df=0.0 |
| 534 | 1 | equemene | endif |
| 535 | 1 | equemene | if(r>r1.and.r<=r2)then |
| 536 | 1 | equemene | df=-pi/2.0/(r2-r1)*sin(pi*(r-r1)/(r2-r1)) |
| 537 | 1 | equemene | endif |
| 538 | 1 | equemene | if(r>r2)then |
| 539 | 1 | equemene | df=0.0 |
| 540 | 1 | equemene | endif |
| 541 | 1 | equemene | return |
| 542 | 1 | equemene | end subroutine dfcutNiNi |
| 543 | 1 | equemene | |
| 544 | 1 | equemene | |
| 545 | 1 | equemene | !!************ |
| 546 | 1 | equemene | subroutine fctNiH(r2,r,fcut) |
| 547 | 1 | equemene | IMPLICIT NONE |
| 548 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 549 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 550 | 1 | equemene | |
| 551 | 1 | equemene | REAL(KREAL) ::r2,r,fcut |
| 552 | 1 | equemene | REAL(KREAL) ::rshort,rlong,r1,pi |
| 553 | 1 | equemene | |
| 554 | 1 | equemene | rshort=2.7 |
| 555 | 1 | equemene | rlong=3.0 |
| 556 | 1 | equemene | pi=4.0*atan(1.0) |
| 557 | 1 | equemene | r1=rshort |
| 558 | 1 | equemene | r2=rlong |
| 559 | 1 | equemene | if(r<=r1)then |
| 560 | 1 | equemene | fcut=1.0 |
| 561 | 1 | equemene | endif |
| 562 | 1 | equemene | if(r>r1.and.r<=r2)then |
| 563 | 1 | equemene | fcut=(1.0+cos(pi*(r-r1)/(r2-r1)))/2.0 |
| 564 | 1 | equemene | endif |
| 565 | 1 | equemene | if(r>r2)then |
| 566 | 1 | equemene | fcut=0.0 |
| 567 | 1 | equemene | endif |
| 568 | 1 | equemene | return |
| 569 | 1 | equemene | end subroutine fctNiH |
| 570 | 1 | equemene | !!********** |
| 571 | 1 | equemene | |
| 572 | 1 | equemene | subroutine dfcutNiH(r2,r,df) |
| 573 | 1 | equemene | |
| 574 | 1 | equemene | |
| 575 | 1 | equemene | IMPLICIT NONE |
| 576 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 577 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 578 | 1 | equemene | |
| 579 | 1 | equemene | |
| 580 | 1 | equemene | REAL(KREAL) ::r2,r,df |
| 581 | 1 | equemene | REAL(KREAL) ::rshort,rlong,r1,pi |
| 582 | 1 | equemene | |
| 583 | 1 | equemene | rshort=2.7 |
| 584 | 1 | equemene | rlong=3.0 |
| 585 | 1 | equemene | pi=4.0*atan(1.0) |
| 586 | 1 | equemene | r1=rshort |
| 587 | 1 | equemene | r2=rlong |
| 588 | 1 | equemene | if(r<=r1)then |
| 589 | 1 | equemene | df=0.0 |
| 590 | 1 | equemene | endif |
| 591 | 1 | equemene | if(r>r1.and.r<=r2)then |
| 592 | 1 | equemene | df=-pi/2.0/(r2-r1)*sin(pi*(r-r1)/(r2-r1)) |
| 593 | 1 | equemene | endif |
| 594 | 1 | equemene | if(r>r2)then |
| 595 | 1 | equemene | df=0.0 |
| 596 | 1 | equemene | endif |
| 597 | 1 | equemene | return |
| 598 | 1 | equemene | end subroutine dfcutNiH |
| 599 | 1 | equemene | |
| 600 | 1 | equemene | !!************ |
| 601 | 1 | equemene | subroutine fctNiC(r2,r,fcut) |
| 602 | 1 | equemene | |
| 603 | 1 | equemene | IMPLICIT NONE |
| 604 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 605 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 606 | 1 | equemene | |
| 607 | 1 | equemene | |
| 608 | 1 | equemene | REAL(KREAL) ::r2,r,fcut |
| 609 | 1 | equemene | REAL(KREAL) ::rshort,rlong,r1,pi |
| 610 | 1 | equemene | |
| 611 | 1 | equemene | rshort=3.2 |
| 612 | 1 | equemene | rlong=3.5 |
| 613 | 1 | equemene | pi=4.0*atan(1.0) |
| 614 | 1 | equemene | r1=rshort |
| 615 | 1 | equemene | r2=rlong |
| 616 | 1 | equemene | if(r<=r1)then |
| 617 | 1 | equemene | fcut=1.0 |
| 618 | 1 | equemene | endif |
| 619 | 1 | equemene | if(r>r1.and.r<=r2)then |
| 620 | 1 | equemene | fcut=(1.0+cos(pi*(r-r1)/(r2-r1)))/2.0 |
| 621 | 1 | equemene | endif |
| 622 | 1 | equemene | if(r>r2)then |
| 623 | 1 | equemene | fcut=0.0 |
| 624 | 1 | equemene | endif |
| 625 | 1 | equemene | return |
| 626 | 1 | equemene | end subroutine fctNiC |
| 627 | 1 | equemene | |
| 628 | 1 | equemene | !!*********** |
| 629 | 1 | equemene | subroutine dfcutNiC(r2,r,df) |
| 630 | 1 | equemene | |
| 631 | 1 | equemene | IMPLICIT NONE |
| 632 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 633 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 634 | 1 | equemene | |
| 635 | 1 | equemene | |
| 636 | 1 | equemene | REAL(KREAL) ::r2,r,df |
| 637 | 1 | equemene | REAL(KREAL) ::rshort,rlong,r1,pi |
| 638 | 1 | equemene | |
| 639 | 1 | equemene | rshort=3.2 |
| 640 | 1 | equemene | rlong=3.5 |
| 641 | 1 | equemene | pi=4.0*atan(1.0) |
| 642 | 1 | equemene | r1=rshort |
| 643 | 1 | equemene | r2=rlong |
| 644 | 1 | equemene | if(r<=r1)then |
| 645 | 1 | equemene | df=0.0 |
| 646 | 1 | equemene | endif |
| 647 | 1 | equemene | if(r>r1.and.r<=r2)then |
| 648 | 1 | equemene | df=-pi/2.0/(r2-r1)*sin(pi*(r-r1)/(r2-r1)) |
| 649 | 1 | equemene | endif |
| 650 | 1 | equemene | if(r>r2)then |
| 651 | 1 | equemene | df=0.0 |
| 652 | 1 | equemene | endif |
| 653 | 1 | equemene | return |
| 654 | 1 | equemene | end subroutine dfcutNiC |
| 655 | 1 | equemene | |
| 656 | 1 | equemene | !!************ |
| 657 | 1 | equemene | subroutine fctCH(r2,r,fcut) |
| 658 | 1 | equemene | |
| 659 | 1 | equemene | |
| 660 | 1 | equemene | IMPLICIT NONE |
| 661 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 662 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 663 | 1 | equemene | |
| 664 | 1 | equemene | |
| 665 | 1 | equemene | REAL(KREAL) ::r2,r,fcut |
| 666 | 1 | equemene | REAL(KREAL) ::rshort,rlong,r1,pi |
| 667 | 1 | equemene | |
| 668 | 1 | equemene | rshort=2.1 |
| 669 | 1 | equemene | rlong=3.2 |
| 670 | 1 | equemene | pi=4.0*atan(1.0) |
| 671 | 1 | equemene | r1=rshort |
| 672 | 1 | equemene | r2=rlong |
| 673 | 1 | equemene | if(r<=r1)then |
| 674 | 1 | equemene | fcut=1.0 |
| 675 | 1 | equemene | endif |
| 676 | 1 | equemene | if(r>r1.and.r<=r2)then |
| 677 | 1 | equemene | fcut=(1.0+cos(pi*(r-r1)/(r2-r1)))/2.0 |
| 678 | 1 | equemene | endif |
| 679 | 1 | equemene | if(r>r2)then |
| 680 | 1 | equemene | fcut=0.0 |
| 681 | 1 | equemene | endif |
| 682 | 1 | equemene | return |
| 683 | 1 | equemene | end subroutine fctCH |
| 684 | 1 | equemene | !!***************** |
| 685 | 1 | equemene | |
| 686 | 1 | equemene | subroutine dfcutCH(r2,r,df) |
| 687 | 1 | equemene | |
| 688 | 1 | equemene | |
| 689 | 1 | equemene | IMPLICIT NONE |
| 690 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 691 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 692 | 1 | equemene | |
| 693 | 1 | equemene | |
| 694 | 1 | equemene | REAL(KREAL) ::r2,r,df |
| 695 | 1 | equemene | REAL(KREAL) ::rshort,rlong,r1,pi |
| 696 | 1 | equemene | |
| 697 | 1 | equemene | rshort=2.1 |
| 698 | 1 | equemene | rlong=3.2 |
| 699 | 1 | equemene | pi=4.0*atan(1.0) |
| 700 | 1 | equemene | r1=rshort |
| 701 | 1 | equemene | r2=rlong |
| 702 | 1 | equemene | if(r<=r1)then |
| 703 | 1 | equemene | df=0.0 |
| 704 | 1 | equemene | endif |
| 705 | 1 | equemene | if(r>r1.and.r<=r2)then |
| 706 | 1 | equemene | df=-pi/2.0/(r2-r1)*sin(pi*(r-r1)/(r2-r1)) |
| 707 | 1 | equemene | endif |
| 708 | 1 | equemene | if(r>r2)then |
| 709 | 1 | equemene | df=0.0 |
| 710 | 1 | equemene | endif |
| 711 | 1 | equemene | return |
| 712 | 1 | equemene | end subroutine dfcutCH |
| 713 | 1 | equemene | !!************ |
| 714 | 1 | equemene | subroutine fctHH(r2,r,fcut) |
| 715 | 1 | equemene | |
| 716 | 1 | equemene | IMPLICIT NONE |
| 717 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 718 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 719 | 1 | equemene | |
| 720 | 1 | equemene | |
| 721 | 1 | equemene | REAL(KREAL) ::r2,r,fcut,r1,pi |
| 722 | 1 | equemene | pi=4.0*atan(1.0) |
| 723 | 1 | equemene | r1=r2-1.1 |
| 724 | 1 | equemene | if(r<=r1)then |
| 725 | 1 | equemene | fcut=1.0 |
| 726 | 1 | equemene | endif |
| 727 | 1 | equemene | if(r>r1.and.r<=r2)then |
| 728 | 1 | equemene | fcut=(1.0+cos(pi*(r-r1)/(r2-r1)))/2.0 |
| 729 | 1 | equemene | endif |
| 730 | 1 | equemene | if(r>r2)then |
| 731 | 1 | equemene | fcut=0.0 |
| 732 | 1 | equemene | endif |
| 733 | 1 | equemene | return |
| 734 | 1 | equemene | end subroutine fctHH |
| 735 | 1 | equemene | !!************ |
| 736 | 1 | equemene | subroutine dfcutHH(r2,r,df) |
| 737 | 1 | equemene | |
| 738 | 1 | equemene | |
| 739 | 1 | equemene | IMPLICIT NONE |
| 740 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 741 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 742 | 1 | equemene | |
| 743 | 1 | equemene | |
| 744 | 1 | equemene | REAL(KREAL) ::r2,r,df,r1,pi |
| 745 | 1 | equemene | pi=4.0*atan(1.0) |
| 746 | 1 | equemene | r1=r2-1.1 |
| 747 | 1 | equemene | if(r<=r1)then |
| 748 | 1 | equemene | df=0.0 |
| 749 | 1 | equemene | endif |
| 750 | 1 | equemene | if(r>r1.and.r<=r2)then |
| 751 | 1 | equemene | df=-pi/2.0/(r2-r1)*sin(pi*(r-r1)/(r2-r1)) |
| 752 | 1 | equemene | endif |
| 753 | 1 | equemene | if(r>r2)then |
| 754 | 1 | equemene | df=0.0 |
| 755 | 1 | equemene | endif |
| 756 | 1 | equemene | return |
| 757 | 1 | equemene | end subroutine dfcutHH |
| 758 | 1 | equemene | |
| 759 | 1 | equemene | !!*********************LONG INTERACTION |
| 760 | 1 | equemene | |
| 761 | 1 | equemene | subroutine dfcut2(zshort,zlong,r,df) |
| 762 | 1 | equemene | |
| 763 | 1 | equemene | |
| 764 | 1 | equemene | IMPLICIT NONE |
| 765 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 766 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 767 | 1 | equemene | |
| 768 | 1 | equemene | |
| 769 | 1 | equemene | REAL(KREAL) ::zshort,zlong,r,df,pi, r1, r2 |
| 770 | 1 | equemene | |
| 771 | 1 | equemene | pi=4.0*atan(1.0) |
| 772 | 1 | equemene | |
| 773 | 1 | equemene | r1=zshort |
| 774 | 1 | equemene | r2=zlong |
| 775 | 1 | equemene | |
| 776 | 1 | equemene | if(r<=r1)then |
| 777 | 1 | equemene | df=0.0 |
| 778 | 1 | equemene | endif |
| 779 | 1 | equemene | if(r>r1.and.r<=r2)then |
| 780 | 1 | equemene | df=pi/2.0/(r2-r1)*sin(pi*(r-r1)/(r2-r1)) |
| 781 | 1 | equemene | endif |
| 782 | 1 | equemene | if(r>r2)then |
| 783 | 1 | equemene | df=0.0 |
| 784 | 1 | equemene | endif |
| 785 | 1 | equemene | |
| 786 | 1 | equemene | return |
| 787 | 1 | equemene | end subroutine dfcut2 |
| 788 | 1 | equemene | |
| 789 | 1 | equemene | subroutine fct2(zshort,zlong,r,fcut) |
| 790 | 1 | equemene | |
| 791 | 1 | equemene | IMPLICIT NONE |
| 792 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 793 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 794 | 1 | equemene | |
| 795 | 1 | equemene | |
| 796 | 1 | equemene | REAL(KREAL) ::zshort,zlong,r,fcut,pi,r1,r2 |
| 797 | 1 | equemene | |
| 798 | 1 | equemene | pi=4.0*atan(1.0) |
| 799 | 1 | equemene | |
| 800 | 1 | equemene | r1=zshort |
| 801 | 1 | equemene | r2=zlong |
| 802 | 1 | equemene | |
| 803 | 1 | equemene | if(r<=r1)then |
| 804 | 1 | equemene | fcut=0.0 |
| 805 | 1 | equemene | endif |
| 806 | 1 | equemene | if(r>r1.and.r<=r2)then |
| 807 | 1 | equemene | fcut=1.0-(1.0+cos(pi*(r-r1)/(r2-r1)))/2.0 |
| 808 | 1 | equemene | endif |
| 809 | 1 | equemene | if(r>r2)then |
| 810 | 1 | equemene | fcut=1.0 |
| 811 | 1 | equemene | endif |
| 812 | 1 | equemene | |
| 813 | 1 | equemene | return |
| 814 | 1 | equemene | end subroutine fct2 |