root / src / egrad_chamfre.f90 @ 7
Historique | Voir | Annoter | Télécharger (25,84 ko)
| 1 |
!*************############### Attention ###############************* |
|---|---|
| 2 |
!(a) Two parameters aa and br(3,3) must be provided in main program |
| 3 |
!(b) At first, z=0 for the outmost surface |
| 4 |
!(c) The units of all parameters are not atomic units, but angstrom, eV etc. |
| 5 |
!(d) Before using this routine, you must confirm that the energy is CONSISTENT with its derivative. |
| 6 |
! This check of consistency is VERY IMPORTANT for energy conservation in MD. |
| 7 |
!!! |
| 8 |
!! 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 |
!! |
| 10 |
subroutine egrad_chamfre(Nat,V,Geom,Grad) |
| 11 |
! WAS xa,ya,za,v,dvdr) |
| 12 |
|
| 13 |
|
| 14 |
use Path_module, only : Lat_a,Lat_b,Lat_c,order,orderinv,renum |
| 15 |
use Io_module |
| 16 |
|
| 17 |
|
| 18 |
IMPLICIT NONE |
| 19 |
|
| 20 |
INTEGER(KINT), INTENT(IN) :: Nat |
| 21 |
REAL(KREAL), INTENT(OUT) :: V,grad(Nat*3) |
| 22 |
REAL(KREAL), INTENT(IN) :: Geom(Nat,3) |
| 23 |
|
| 24 |
! Bohr --> Angstr |
| 25 |
real(KREAL), parameter :: BOHR = 0.52917726D+00 |
| 26 |
|
| 27 |
!! PFL 2010 Nov. 28 -> |
| 28 |
! for now I keep this old F77 scheme. This has to be replaced by ALLOCATABLE |
| 29 |
! things |
| 30 |
! <- PFL 2010 Nov 28. |
| 31 |
REAL(KREAL) :: xa(100),ya(100),za(100),dvdr(100,3) |
| 32 |
REAL(KREAL) :: rshort,rlong,zshort,zlong |
| 33 |
REAL(KREAL), SAVE :: rnc,rnn,rhh,rch,rnh,ann(100),anc(100),anh(100),ach(100),ahh(100),a(100) |
| 34 |
REAL(KREAL) :: dv(100,10,3),df(100,10,3) |
| 35 |
REAL(KREAL) :: px(9000),py(9000),pz(9000),tmp,temp,rtemp,yf |
| 36 |
INTEGER(KINT) :: ka(9000),kx(9000),ky(9000),itx,ity,nf(100),mf(100,500) |
| 37 |
REAL(KREAL) :: xi(3),xj(3),xk(3),rij,rik,rjk,rji,rki,er,eb |
| 38 |
REAL(KREAL) :: fcut,tf,bodij,bodji,bod,cost,gtheta,dgdt,xt,t1,t2,t3 |
| 39 |
REAL(KREAL) :: zi,fcut2 |
| 40 |
INTEGER(KINT) :: np,nq,nh,nc |
| 41 |
INTEGER(KINT) :: i, j, nn, m, n, mid, n1, im, jm, n2,n3,n4, iat |
| 42 |
LOGICAL, SAVE :: First=.TRUE. |
| 43 |
LOGICAL :: debug, FExist |
| 44 |
|
| 45 |
common/zdis/zshort,zlong |
| 46 |
common/rdistanc/rshort,rlong |
| 47 |
|
| 48 |
|
| 49 |
INTERFACE |
| 50 |
function valid(string) result (isValid) |
| 51 |
CHARACTER(*), intent(in) :: string |
| 52 |
logical :: isValid |
| 53 |
END function VALID |
| 54 |
|
| 55 |
END INTERFACE |
| 56 |
|
| 57 |
!********************************************** |
| 58 |
|
| 59 |
|
| 60 |
debug=valid('egrad_chamfre')
|
| 61 |
|
| 62 |
if (debug) Call Header('Entering Egrad_chamfre')
|
| 63 |
|
| 64 |
v=0.0;dvdr=0.0 |
| 65 |
!******prepare the parameters of REBO potential |
| 66 |
!rshort=3.5 |
| 67 |
!rlong=3.9 |
| 68 |
zshort=3.5 |
| 69 |
zlong=4.5 |
| 70 |
|
| 71 |
rnn=3.2 !! to adjust |
| 72 |
rnc=3.5 !! to adjust |
| 73 |
rnh=3.0 !! to adjust |
| 74 |
rch=3.2 !! to adjust |
| 75 |
rhh=3.2 !! to adjust |
| 76 |
|
| 77 |
!rph=rlong |
| 78 |
|
| 79 |
if (First) THEN |
| 80 |
First=.FALSE. |
| 81 |
INQUIRE(FILE="parameter.dat",EXIST=FExist) |
| 82 |
if (.NOT.Fexist) THEN |
| 83 |
WRITE(*,*) "!!!!!!!!!!!! ERROR !!!!!!!!!!!!!!!!" |
| 84 |
WRITE(*,*) "!! egrad_chamfre !!!!" |
| 85 |
WRITE(*,*) "The file parameter.dat does not exists." |
| 86 |
WRITE(*,*) "!! egrad_chamfre !!!!" |
| 87 |
WRITE(*,*) "!!!!!!!!!!!! ERROR !!!!!!!!!!!!!!!!" |
| 88 |
STOP |
| 89 |
END IF |
| 90 |
open(1,file="parameter.dat") |
| 91 |
do i=1,5 !Ni-Ni |
| 92 |
read(1,*)ann(i) |
| 93 |
enddo |
| 94 |
|
| 95 |
do i=1,5 !Ni-C |
| 96 |
read(1,*)anc(i) |
| 97 |
enddo |
| 98 |
|
| 99 |
do i=1,5 !Ni-H |
| 100 |
read(1,*)anh(i) |
| 101 |
enddo |
| 102 |
|
| 103 |
do i=1,5 !H-H |
| 104 |
read(1,*)ahh(i) |
| 105 |
enddo |
| 106 |
do i=1,5 !C-H |
| 107 |
read(1,*)ach(i) |
| 108 |
enddo |
| 109 |
!********LONG INTERACTION ********** |
| 110 |
!do i=1,2 |
| 111 |
!read(1,*)a(i) |
| 112 |
!enddo |
| 113 |
close(1) |
| 114 |
END IF |
| 115 |
!************************************ |
| 116 |
np=45 |
| 117 |
nh=4 |
| 118 |
nc=1 |
| 119 |
nq=np+nh+nc |
| 120 |
!************************************ |
| 121 |
|
| 122 |
DO I=1,Nat |
| 123 |
Iat=Order(I) |
| 124 |
xa(I)=Geom(Iat,1) |
| 125 |
ya(I)=Geom(Iat,2) |
| 126 |
za(I)=Geom(Iat,3) |
| 127 |
END DO |
| 128 |
|
| 129 |
px=0.0;py=0.0;pz=0.0 |
| 130 |
nn=0 |
| 131 |
do m=-1,1 |
| 132 |
do n=-1,1 |
| 133 |
do i=1,nq |
| 134 |
if(m==0.and.n==0.and.i==1)mid=nn |
| 135 |
nn=nn+1 |
| 136 |
px(nn)=xa(i)+m*lat_a(1)+n*lat_b(1) |
| 137 |
py(nn)=ya(i)+m*lat_a(2)+n*lat_b(2) |
| 138 |
pz(nn)=za(i) |
| 139 |
ka(nn)=i;kx(nn)=m;ky(nn)=n |
| 140 |
enddo |
| 141 |
enddo |
| 142 |
enddo |
| 143 |
!***********************xyz file required for MS input |
| 144 |
open(123,file="111.xyz",ACCESS='APPEND') |
| 145 |
write(123,*)nn |
| 146 |
write(123,*) |
| 147 |
do i=1,nn |
| 148 |
if(ka(i)<(np+1))then |
| 149 |
write(123,10)'Ni',px(i),py(i),pz(i) |
| 150 |
elseif (ka(i)<np+5) then |
| 151 |
write(123,10)'H',px(i),py(i),pz(i) |
| 152 |
else |
| 153 |
write(123,10)'C',px(i),py(i),pz(i) |
| 154 |
10 format(a6,3f15.8) |
| 155 |
endif |
| 156 |
enddo |
| 157 |
close(123) |
| 158 |
!****************************************** |
| 159 |
do i=1,nq |
| 160 |
tmp=px(i);px(i)=px(i+mid);px(i+mid)=tmp |
| 161 |
tmp=py(i);py(i)=py(i+mid);py(i+mid)=tmp |
| 162 |
tmp=pz(i);pz(i)=pz(i+mid);pz(i+mid)=tmp |
| 163 |
itx=kx(i);kx(i)=kx(i+mid);kx(i+mid)=itx |
| 164 |
ity=ky(i);ky(i)=ky(i+mid);ky(i+mid)=ity |
| 165 |
enddo |
| 166 |
mid=0 |
| 167 |
!****************************************** |
| 168 |
nf=0;mf=0 |
| 169 |
do i=1,nq |
| 170 |
nf(i)=0 |
| 171 |
do j=1,nn |
| 172 |
temp=sqrt((px(i)-px(j))**2+(py(i)-py(j))**2+(pz(i)-pz(j))**2) |
| 173 |
! |
| 174 |
!rtemp=rlong |
| 175 |
if (ka(i+mid)<np+1.and.ka(j+mid)<np+1)then ! Ni-Ni |
| 176 |
|
| 177 |
rtemp=rnn |
| 178 |
endif |
| 179 |
if (ka(i+mid)<np+1.and.ka(j+mid)>np.and.ka(j+mid)<np+5)then ! Ni-H |
| 180 |
|
| 181 |
rtemp=rnh |
| 182 |
endif |
| 183 |
if (ka(i+mid)<np+1.and.ka(j+mid)>np+4) then ! Ni-C |
| 184 |
|
| 185 |
rtemp=rnc |
| 186 |
endif |
| 187 |
if (ka(i+mid)>np.and.ka(i+mid)<np+5.and.ka(j+mid)>np+4) then ! H-C |
| 188 |
|
| 189 |
rtemp=rch |
| 190 |
endif |
| 191 |
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 |
|
| 193 |
rtemp=rhh |
| 194 |
endif |
| 195 |
if (ka(i+mid)>np.and.ka(i+mid)<np+5.and.ka(j+mid)<np+1) then ! H-Ni |
| 196 |
|
| 197 |
rtemp=rnh |
| 198 |
endif |
| 199 |
if (ka(i+mid)>np+4.and.ka(j+mid)<np+1) then ! C-Ni |
| 200 |
|
| 201 |
rtemp=rnc |
| 202 |
endif |
| 203 |
if (ka(i+mid)>np+4.and.ka(j+mid)>np.and.ka(j+mid)<np+5) then ! C-H |
| 204 |
|
| 205 |
rtemp=rch |
| 206 |
endif |
| 207 |
|
| 208 |
if(temp>0.1.and.temp<rtemp)then |
| 209 |
nf(i)=nf(i)+1 |
| 210 |
mf(i,nf(i))=j |
| 211 |
endif |
| 212 |
! |
| 213 |
enddo |
| 214 |
!write(*,*)nf(i) |
| 215 |
enddo |
| 216 |
!************************************** |
| 217 |
!stop |
| 218 |
|
| 219 |
!*************************************Starting to calculate the sum |
| 220 |
yf=0.0;dvdr=0.0 |
| 221 |
do i=1,nq |
| 222 |
er=0.0;eb=0.0 |
| 223 |
dv=0.0;df=0.0 |
| 224 |
do j=1,nf(i) |
| 225 |
|
| 226 |
xi(1)=px(i); xi(2)=py(i); xi(3)=pz(i) |
| 227 |
xj(1)=px(mf(i,j));xj(2)=py(mf(i,j));xj(3)=pz(mf(i,j)) |
| 228 |
rij=sqrt((xj(1)-xi(1))**2.0+(xj(2)-xi(2))**2.0+(xj(3)-xi(3))**2.0) |
| 229 |
n1=ka(i)/(np+1);n2=ka(mf(i,j))/(np+1) !!! Ni 46 H 50 C |
| 230 |
n3=ka(i)/(np+5);n4=ka(mf(i,j))/(np+5) |
| 231 |
|
| 232 |
!**********************************Ni-Ni interaction |
| 233 |
! ********** |
| 234 |
if(n1==0.and.n3==0.and.n2==0.and.n4==0)then !Ni-Ni |
| 235 |
call fctNiNi(rnn,rij,fcut) |
| 236 |
call dfcutNiNi(rnn,rij,tf) |
| 237 |
eb=eb+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
| 238 |
er=er+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*fcut |
| 239 |
|
| 240 |
!Calculation of FORCE |
| 241 |
do im=1,3 |
| 242 |
dv(i,1,im)=dv(i,1,im)+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*fcut & |
| 243 |
*(-ann(2)/ann(3))*(xi(im)-xj(im))/rij |
| 244 |
dv(i,2,im)=dv(i,2,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
| 245 |
dv(i,3,im)=dv(i,3,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut & |
| 246 |
*(-2.0*ann(1)/ann(3))*(xi(im)-xj(im))/rij |
| 247 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ann(4)*exp(-1.0*ann(2) & |
| 248 |
*(rij/ann(3)-1.0))*fcut*(-ann(2)/ann(3))*(xj(im)-xi(im))/rij |
| 249 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ann(5)*exp(-2.0*ann(1) & |
| 250 |
*(rij/ann(3)-1.0))*fcut |
| 251 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ann(5)*exp(-2.0*ann(1) & |
| 252 |
*(rij/ann(3)-1.0))*fcut*(-2.0*ann(1)/ann(3))*(xj(im)-xi(im))/rij |
| 253 |
|
| 254 |
df(i,1,im)=df(i,1,im)+ann(4)*exp(-1.0*ann(2)*(rij/ann(3)-1.0))*tf & |
| 255 |
*(xi(im)-xj(im))/rij |
| 256 |
df(i,2,im)=df(i,2,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*fcut |
| 257 |
df(i,3,im)=df(i,3,im)+ann(5)*exp(-2.0*ann(1)*(rij/ann(3)-1.0))*tf & |
| 258 |
*(xi(im)-xj(im))/rij |
| 259 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ann(4)*exp(-1.0*ann(2) & |
| 260 |
*(rij/ann(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 261 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ann(5)*exp(-2.0*ann(1) & |
| 262 |
*(rij/ann(3)-1.0))*fcut |
| 263 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ann(5)*exp(-2.0*ann(1) & |
| 264 |
*(rij/ann(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 265 |
enddo |
| 266 |
! |
| 267 |
endif |
| 268 |
|
| 269 |
!**********************************Ni-H interaction |
| 270 |
! ********** |
| 271 |
if(n1==0.and.n3==0.and.n2==1.and.n4==0)then !Ni-H |
| 272 |
call fctNiH(rnh,rij,fcut) |
| 273 |
call dfcutNiH(rnh,rij,tf) |
| 274 |
eb=eb+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 275 |
er=er+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut |
| 276 |
|
| 277 |
!Calculation of FORCE |
| 278 |
do im=1,3 |
| 279 |
dv(i,1,im)=dv(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut & |
| 280 |
*(-anh(2)/anh(3))*(xi(im)-xj(im))/rij |
| 281 |
dv(i,2,im)=dv(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 282 |
dv(i,3,im)=dv(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut & |
| 283 |
*(-2.0*anh(1)/anh(3))*(xi(im)-xj(im))/rij |
| 284 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anh(4)* & |
| 285 |
exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut*(-anh(2)/anh(3)) & |
| 286 |
*(xj(im)-xi(im))/rij |
| 287 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anh(5)* & |
| 288 |
exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 289 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anh(5)* & |
| 290 |
exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut*(-2.0*anh(1)/anh(3)) & |
| 291 |
*(xj(im)-xi(im))/rij |
| 292 |
|
| 293 |
df(i,1,im)=df(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*tf & |
| 294 |
*(xi(im)-xj(im))/rij |
| 295 |
df(i,2,im)=df(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 296 |
df(i,3,im)=df(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*tf & |
| 297 |
*(xi(im)-xj(im))/rij |
| 298 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0*anh(2) & |
| 299 |
*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 300 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0*anh(1) & |
| 301 |
*(rij/anh(3)-1.0))*fcut |
| 302 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0*anh(1) & |
| 303 |
*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 304 |
enddo |
| 305 |
! |
| 306 |
! |
| 307 |
endif |
| 308 |
|
| 309 |
!**********************************Ni-C interaction |
| 310 |
! ********** |
| 311 |
if(n1==0.and.n3==0.and.n2==1.and.n4==1)then !Ni-C |
| 312 |
call fctNiC(rnc,rij,fcut) |
| 313 |
call dfcutNiC(rnc,rij,tf) |
| 314 |
eb=eb+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 315 |
er=er+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut |
| 316 |
|
| 317 |
!Calculation of FORCE |
| 318 |
do im=1,3 |
| 319 |
dv(i,1,im)=dv(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut & |
| 320 |
*(-anc(2)/anc(3))*(xi(im)-xj(im))/rij |
| 321 |
dv(i,2,im)=dv(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 322 |
dv(i,3,im)=dv(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut & |
| 323 |
*(-2.0*anc(1)/anc(3))*(xi(im)-xj(im))/rij |
| 324 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0* & |
| 325 |
anc(2)*(rij/anc(3)-1.0))*fcut*(-anc(2)/anc(3))*(xj(im)-xi(im))/rij |
| 326 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0* & |
| 327 |
anc(1)*(rij/anc(3)-1.0))*fcut |
| 328 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0* & |
| 329 |
anc(1)*(rij/anc(3)-1.0))*fcut*(-2.0*anc(1)/anc(3))*(xj(im)-xi(im))/rij |
| 330 |
|
| 331 |
df(i,1,im)=df(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*tf & |
| 332 |
*(xi(im)-xj(im))/rij |
| 333 |
df(i,2,im)=df(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 334 |
df(i,3,im)=df(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*tf & |
| 335 |
*(xi(im)-xj(im))/rij |
| 336 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0* & |
| 337 |
anc(2)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 338 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0* & |
| 339 |
anc(1)*(rij/anc(3)-1.0))*fcut |
| 340 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0* & |
| 341 |
anc(1)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 342 |
enddo |
| 343 |
! |
| 344 |
endif |
| 345 |
!!**********************************H-Ni interaction |
| 346 |
! ********** |
| 347 |
if(n1==1.and.n3==0.and.n2==0.and.n4==0)then ! H-Ni |
| 348 |
call fctNiH(rnh,rij,fcut) |
| 349 |
call dfcutNiH(rnh,rij,tf) |
| 350 |
eb=eb+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 351 |
er=er+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut |
| 352 |
|
| 353 |
!Calculation of FORCE |
| 354 |
do im=1,3 |
| 355 |
dv(i,1,im)=dv(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*fcut & |
| 356 |
*(-anh(2)/anh(3))*(xi(im)-xj(im))/rij |
| 357 |
dv(i,2,im)=dv(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 358 |
dv(i,3,im)=dv(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut & |
| 359 |
*(-2.0*anh(1)/anh(3))*(xi(im)-xj(im))/rij |
| 360 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0*anh(2) & |
| 361 |
*(rij/anh(3)-1.0))*fcut*(-anh(2)/anh(3))*(xj(im)-xi(im))/rij |
| 362 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0* & |
| 363 |
anh(1)*(rij/anh(3)-1.0))*fcut |
| 364 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0* & |
| 365 |
anh(1)*(rij/anh(3)-1.0))*fcut*(-2.0*anh(1)/anh(3))*(xj(im)-xi(im))/rij |
| 366 |
|
| 367 |
df(i,1,im)=df(i,1,im)+anh(4)*exp(-1.0*anh(2)*(rij/anh(3)-1.0))*tf & |
| 368 |
*(xi(im)-xj(im))/rij |
| 369 |
df(i,2,im)=df(i,2,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*fcut |
| 370 |
df(i,3,im)=df(i,3,im)+anh(5)*exp(-2.0*anh(1)*(rij/anh(3)-1.0))*tf & |
| 371 |
*(xi(im)-xj(im))/rij |
| 372 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anh(4)*exp(-1.0* & |
| 373 |
anh(2)*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 374 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anh(5)*exp(-2.0* & |
| 375 |
anh(1)*(rij/anh(3)-1.0))*fcut |
| 376 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anh(5)*exp(-2.0* & |
| 377 |
anh(1)*(rij/anh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 378 |
enddo |
| 379 |
! |
| 380 |
endif |
| 381 |
!!**********************************H-H interaction |
| 382 |
! ********** |
| 383 |
if(n1==1.and.n3==0.and.n2==1.and.n4==0)then !H-H |
| 384 |
call fctHH(rhh,rij,fcut) |
| 385 |
call dfcutHH(rhh,rij,tf) |
| 386 |
eb=eb+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
| 387 |
er=er+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*fcut |
| 388 |
|
| 389 |
!Calculation of FORCE |
| 390 |
do im=1,3 |
| 391 |
dv(i,1,im)=dv(i,1,im)+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*fcut & |
| 392 |
*(-ahh(2)/ahh(3))*(xi(im)-xj(im))/rij |
| 393 |
dv(i,2,im)=dv(i,2,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
| 394 |
dv(i,3,im)=dv(i,3,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut & |
| 395 |
*(-2.0*ahh(1)/ahh(3))*(xi(im)-xj(im))/rij |
| 396 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ahh(4)*exp(-1.0* & |
| 397 |
ahh(2)*(rij/ahh(3)-1.0))*fcut*(-ahh(2)/ahh(3))*(xj(im)-xi(im))/rij |
| 398 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ahh(5)*exp(-2.0* & |
| 399 |
ahh(1)*(rij/ahh(3)-1.0))*fcut |
| 400 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ahh(5)*exp(-2.0* & |
| 401 |
ahh(1)*(rij/ahh(3)-1.0))*fcut*(-2.0*ahh(1)/ahh(3))*(xj(im)-xi(im))/rij |
| 402 |
|
| 403 |
df(i,1,im)=df(i,1,im)+ahh(4)*exp(-1.0*ahh(2)*(rij/ahh(3)-1.0))*tf & |
| 404 |
*(xi(im)-xj(im))/rij |
| 405 |
df(i,2,im)=df(i,2,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*fcut |
| 406 |
df(i,3,im)=df(i,3,im)+ahh(5)*exp(-2.0*ahh(1)*(rij/ahh(3)-1.0))*tf & |
| 407 |
*(xi(im)-xj(im))/rij |
| 408 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ahh(4)*exp(-1.0* & |
| 409 |
ahh(2)*(rij/ahh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 410 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ahh(5)*exp(-2.0* & |
| 411 |
ahh(1)*(rij/ahh(3)-1.0))*fcut |
| 412 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ahh(5)*exp(-2.0* & |
| 413 |
ahh(1)*(rij/ahh(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 414 |
enddo |
| 415 |
! |
| 416 |
endif |
| 417 |
|
| 418 |
|
| 419 |
!!**********************************H-C interaction |
| 420 |
! ********** |
| 421 |
if(n1==1.and.n3==0.and.n2==1.and.n4==1)then !H-C |
| 422 |
call fctCH(rch,rij,fcut) |
| 423 |
call dfcutCH(rch,rij,tf) |
| 424 |
eb=eb+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 425 |
er=er+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut |
| 426 |
|
| 427 |
!Calculation of FORCE |
| 428 |
do im=1,3 |
| 429 |
dv(i,1,im)=dv(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut & |
| 430 |
*(-ach(2)/ach(3))*(xi(im)-xj(im))/rij |
| 431 |
dv(i,2,im)=dv(i,2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 432 |
dv(i,3,im)=dv(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut & |
| 433 |
*(-2.0*ach(1)/ach(3))*(xi(im)-xj(im))/rij |
| 434 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0* & |
| 435 |
ach(2)*(rij/ach(3)-1.0))*fcut*(-ach(2)/ach(3))*(xj(im)-xi(im))/rij |
| 436 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0* & |
| 437 |
ach(1)*(rij/ach(3)-1.0))*fcut |
| 438 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0* & |
| 439 |
ach(1)*(rij/ach(3)-1.0))*fcut*(-2.0*ach(1)/ach(3))*(xj(im)-xi(im))/rij |
| 440 |
|
| 441 |
df(i,1,im)=df(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*tf & |
| 442 |
*(xi(im)-xj(im))/rij |
| 443 |
df(i,2,im)=df(i,2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 444 |
df(i,3,im)=df(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*tf & |
| 445 |
*(xi(im)-xj(im))/rij |
| 446 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0* & |
| 447 |
ach(2)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 448 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0* & |
| 449 |
ach(1)*(rij/ach(3)-1.0))*fcut |
| 450 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0* & |
| 451 |
ach(1)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 452 |
enddo |
| 453 |
! |
| 454 |
endif |
| 455 |
!!**********************************C-Ni interaction |
| 456 |
! ********** |
| 457 |
if(n1==1.and.n3==1.and.n2==0.and.n4==0)then !C-Ni |
| 458 |
call fctNiC(rnc,rij,fcut) |
| 459 |
call dfcutNiC(rnc,rij,tf) |
| 460 |
eb=eb+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 461 |
er=er+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut |
| 462 |
|
| 463 |
!Calculation of FORCE |
| 464 |
do im=1,3 |
| 465 |
dv(i,1,im)=dv(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*fcut & |
| 466 |
*(-anc(2)/anc(3))*(xi(im)-xj(im))/rij |
| 467 |
dv(i,2,im)=dv(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 468 |
dv(i,3,im)=dv(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut & |
| 469 |
*(-2.0*anc(1)/anc(3))*(xi(im)-xj(im))/rij |
| 470 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0* & |
| 471 |
anc(2)*(rij/anc(3)-1.0))*fcut*(-anc(2)/anc(3))*(xj(im)-xi(im))/rij |
| 472 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0* & |
| 473 |
anc(1)*(rij/anc(3)-1.0))*fcut |
| 474 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0* & |
| 475 |
anc(1)*(rij/anc(3)-1.0))*fcut*(-2.0*anc(1)/anc(3))*(xj(im)-xi(im))/rij |
| 476 |
|
| 477 |
df(i,1,im)=df(i,1,im)+anc(4)*exp(-1.0*anc(2)*(rij/anc(3)-1.0))*tf & |
| 478 |
*(xi(im)-xj(im))/rij |
| 479 |
df(i,2,im)=df(i,2,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*fcut |
| 480 |
df(i,3,im)=df(i,3,im)+anc(5)*exp(-2.0*anc(1)*(rij/anc(3)-1.0))*tf & |
| 481 |
*(xi(im)-xj(im))/rij |
| 482 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+anc(4)*exp(-1.0* & |
| 483 |
anc(2)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 484 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+anc(5)*exp(-2.0* & |
| 485 |
anc(1)*(rij/anc(3)-1.0))*fcut |
| 486 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+anc(5)*exp(-2.0* & |
| 487 |
anc(1)*(rij/anc(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 488 |
enddo |
| 489 |
! |
| 490 |
|
| 491 |
endif |
| 492 |
!!**********************************C-H interaction |
| 493 |
! ********** |
| 494 |
if(n1==1.and.n3==1.and.n2==1.and.n4==0)then !C-H |
| 495 |
call fctCH(rch,rij,fcut) |
| 496 |
call dfcutCH(rch,rij,tf) |
| 497 |
eb=eb+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 498 |
er=er+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut |
| 499 |
|
| 500 |
|
| 501 |
!Calculation of FORCE |
| 502 |
do im=1,3 |
| 503 |
dv(i,1,im)=dv(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*fcut & |
| 504 |
*(-ach(2)/ach(3))*(xi(im)-xj(im))/rij |
| 505 |
dv(i,2,im)=dv(i,2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 506 |
dv(i,3,im)=dv(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut & |
| 507 |
*(-2.0*ach(1)/ach(3))*(xi(im)-xj(im))/rij |
| 508 |
dv(ka(mf(i+mid,j)),1,im)=dv(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0* & |
| 509 |
ach(2)*(rij/ach(3)-1.0))*fcut*(-ach(2)/ach(3))*(xj(im)-xi(im))/rij |
| 510 |
dv(ka(mf(i+mid,j)),2,im)=dv(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0* & |
| 511 |
ach(1)*(rij/ach(3)-1.0))*fcut |
| 512 |
dv(ka(mf(i+mid,j)),3,im)=dv(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0* & |
| 513 |
ach(1)*(rij/ach(3)-1.0))*fcut*(-2.0*ach(1)/ach(3))*(xj(im)-xi(im))/rij |
| 514 |
|
| 515 |
df(i,1,im)=df(i,1,im)+ach(4)*exp(-1.0*ach(2)*(rij/ach(3)-1.0))*tf & |
| 516 |
*(xi(im)-xj(im))/rij |
| 517 |
df(i,2,im)=df(i,2,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*fcut |
| 518 |
df(i,3,im)=df(i,3,im)+ach(5)*exp(-2.0*ach(1)*(rij/ach(3)-1.0))*tf & |
| 519 |
*(xi(im)-xj(im))/rij |
| 520 |
df(ka(mf(i+mid,j)),1,im)=df(ka(mf(i+mid,j)),1,im)+ach(4)*exp(-1.0* & |
| 521 |
ach(2)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 522 |
df(ka(mf(i+mid,j)),2,im)=df(ka(mf(i+mid,j)),2,im)+ach(5)*exp(-2.0* & |
| 523 |
ach(1)*(rij/ach(3)-1.0))*fcut |
| 524 |
df(ka(mf(i+mid,j)),3,im)=df(ka(mf(i+mid,j)),3,im)+ach(5)*exp(-2.0* & |
| 525 |
ach(1)*(rij/ach(3)-1.0))*tf*(xj(im)-xi(im))/rij |
| 526 |
enddo |
| 527 |
! |
| 528 |
|
| 529 |
endif |
| 530 |
!!***************************ONE end**************** |
| 531 |
|
| 532 |
enddo |
| 533 |
!!******** CALCULATION ENERGY |
| 534 |
! |
| 535 |
yf=yf+er-sqrt(eb) |
| 536 |
!!********* |
| 537 |
do im=1,3 |
| 538 |
dvdr(i,im)=dvdr(i,im)+dv(i,1,im)-0.5/(dv(i,2,im))**0.5*dv(i,3,im) |
| 539 |
dvdr(i,im)=dvdr(i,im)+df(i,1,im)-0.5/(df(i,2,im))**0.5*df(i,3,im) |
| 540 |
do j=1,nf(i+mid) |
| 541 |
jm=ka(mf(i+mid,j)) |
| 542 |
dvdr(jm,im)=dvdr(jm,im)+dv(jm,1,im)-0.5/(dv(i,2,im))**0.5*dv(jm,3,im) |
| 543 |
dvdr(jm,im)=dvdr(jm,im)+df(jm,1,im)-0.5/(df(i,2,im))**0.5*df(jm,3,im) |
| 544 |
enddo |
| 545 |
enddo |
| 546 |
! |
| 547 |
enddo |
| 548 |
!!*****************************TWO ENDS************************** |
| 549 |
!***************************************Long-ranged interaction |
| 550 |
!do i=nq-4,nq |
| 551 |
! zi=pz(i+mid) !-0.3*aa*br(3,3) |
| 552 |
! call fct2(zshort,zlong,zi,fcut2) |
| 553 |
! call dfcut2(zshort,zlong,zi,tf) |
| 554 |
! yf=yf+fcut2*(a(6)-a(7)/zi**2.0) |
| 555 |
|
| 556 |
! dvdr(i,3)=dvdr(i,3)+fcut2*(a(7)*2.0/zi**3.0)+tf*(a(6)-a(7)/zi**2.0) |
| 557 |
|
| 558 |
!enddo |
| 559 |
!******************************************************************* |
| 560 |
v=yf |
| 561 |
do im=1,3 |
| 562 |
do jm=1,nq |
| 563 |
dvdr(jm,im)=dvdr(jm,im) |
| 564 |
enddo |
| 565 |
enddo |
| 566 |
|
| 567 |
!PFL: We convert dvdr into Grad |
| 568 |
do jm=1,nq |
| 569 |
Iat=Jm |
| 570 |
if (renum) Iat=order(jm) |
| 571 |
Grad(3*Iat-2:3*Iat)=dvdr(jm,1:3) |
| 572 |
enddo |
| 573 |
|
| 574 |
if (debug) WRITE(*,*) "EGRAD_CHAMFRE, E=",V |
| 575 |
|
| 576 |
if (debug) call Header('Egrad_chamfre OVER')
|
| 577 |
|
| 578 |
!********************************************ENDENDENDENDENDENDENDEND |
| 579 |
return |
| 580 |
end subroutine egrad_chamfre |
| 581 |
|
| 582 |
!****************************************** |
| 583 |
!**********PARAMETERS********************** |
| 584 |
subroutine fctNiNi(r2,r,fcut) |
| 585 |
|
| 586 |
IMPLICIT NONE |
| 587 |
integer, parameter :: KINT = kind(1) |
| 588 |
integer, parameter :: KREAL = kind(1.0d0) |
| 589 |
|
| 590 |
REAL(KREAL) :: r2,r,fcut,r1,pi |
| 591 |
pi=4.0*atan(1.0) |
| 592 |
r1=r2-0.5 |
| 593 |
|
| 594 |
if(r<=r1)then |
| 595 |
fcut=1.0 |
| 596 |
endif |
| 597 |
if(r>r1.and.r<=r2)then |
| 598 |
fcut=(1.0+cos(pi*(r-r1)/(r2-r1)))/2.0 |
| 599 |
endif |
| 600 |
if(r>r2)then |
| 601 |
fcut=0.0 |
| 602 |
endif |
| 603 |
return |
| 604 |
end subroutine fctNiNi |
| 605 |
!!************ |
| 606 |
subroutine dfcutNiNi(r2,r,df) |
| 607 |
IMPLICIT NONE |
| 608 |
integer, parameter :: KINT = kind(1) |
| 609 |
integer, parameter :: KREAL = kind(1.0d0) |
| 610 |
REAL(KREAL) :: r, r2,df,pi,r1 |
| 611 |
pi=4.0*atan(1.0) |
| 612 |
r1=r2-0.5 |
| 613 |
|
| 614 |
if(r<=r1)then |
| 615 |
df=0.0 |
| 616 |
endif |
| 617 |
if(r>r1.and.r<=r2)then |
| 618 |
df=-pi/2.0/(r2-r1)*sin(pi*(r-r1)/(r2-r1)) |
| 619 |
endif |
| 620 |
if(r>r2)then |
| 621 |
df=0.0 |
| 622 |
endif |
| 623 |
return |
| 624 |
end subroutine dfcutNiNi |
| 625 |
|
| 626 |
|
| 627 |
!!************ |
| 628 |
subroutine fctNiH(r2,r,fcut) |
| 629 |
IMPLICIT NONE |
| 630 |
integer, parameter :: KINT = kind(1) |
| 631 |
integer, parameter :: KREAL = kind(1.0d0) |
| 632 |
|
| 633 |
REAL(KREAL) ::r2,r,fcut |
| 634 |
REAL(KREAL) ::rshort,rlong,r1,pi |
| 635 |
|
| 636 |
rshort=2.7 |
| 637 |
rlong=3.0 |
| 638 |
pi=4.0*atan(1.0) |
| 639 |
r1=rshort |
| 640 |
r2=rlong |
| 641 |
if(r<=r1)then |
| 642 |
fcut=1.0 |
| 643 |
endif |
| 644 |
if(r>r1.and.r<=r2)then |
| 645 |
fcut=(1.0+cos(pi*(r-r1)/(r2-r1)))/2.0 |
| 646 |
endif |
| 647 |
if(r>r2)then |
| 648 |
fcut=0.0 |
| 649 |
endif |
| 650 |
return |
| 651 |
end subroutine fctNiH |
| 652 |
!!********** |
| 653 |
|
| 654 |
subroutine dfcutNiH(r2,r,df) |
| 655 |
|
| 656 |
|
| 657 |
IMPLICIT NONE |
| 658 |
integer, parameter :: KINT = kind(1) |
| 659 |
integer, parameter :: KREAL = kind(1.0d0) |
| 660 |
|
| 661 |
|
| 662 |
REAL(KREAL) ::r2,r,df |
| 663 |
REAL(KREAL) ::rshort,rlong,r1,pi |
| 664 |
|
| 665 |
rshort=2.7 |
| 666 |
rlong=3.0 |
| 667 |
pi=4.0*atan(1.0) |
| 668 |
r1=rshort |
| 669 |
r2=rlong |
| 670 |
if(r<=r1)then |
| 671 |
df=0.0 |
| 672 |
endif |
| 673 |
if(r>r1.and.r<=r2)then |
| 674 |
df=-pi/2.0/(r2-r1)*sin(pi*(r-r1)/(r2-r1)) |
| 675 |
endif |
| 676 |
if(r>r2)then |
| 677 |
df=0.0 |
| 678 |
endif |
| 679 |
return |
| 680 |
end subroutine dfcutNiH |
| 681 |
|
| 682 |
!!************ |
| 683 |
subroutine fctNiC(r2,r,fcut) |
| 684 |
|
| 685 |
IMPLICIT NONE |
| 686 |
integer, parameter :: KINT = kind(1) |
| 687 |
integer, parameter :: KREAL = kind(1.0d0) |
| 688 |
|
| 689 |
|
| 690 |
REAL(KREAL) ::r2,r,fcut |
| 691 |
REAL(KREAL) ::rshort,rlong,r1,pi |
| 692 |
|
| 693 |
rshort=3.2 |
| 694 |
rlong=3.5 |
| 695 |
pi=4.0*atan(1.0) |
| 696 |
r1=rshort |
| 697 |
r2=rlong |
| 698 |
if(r<=r1)then |
| 699 |
fcut=1.0 |
| 700 |
endif |
| 701 |
if(r>r1.and.r<=r2)then |
| 702 |
fcut=(1.0+cos(pi*(r-r1)/(r2-r1)))/2.0 |
| 703 |
endif |
| 704 |
if(r>r2)then |
| 705 |
fcut=0.0 |
| 706 |
endif |
| 707 |
return |
| 708 |
end subroutine fctNiC |
| 709 |
|
| 710 |
!!*********** |
| 711 |
subroutine dfcutNiC(r2,r,df) |
| 712 |
|
| 713 |
IMPLICIT NONE |
| 714 |
integer, parameter :: KINT = kind(1) |
| 715 |
integer, parameter :: KREAL = kind(1.0d0) |
| 716 |
|
| 717 |
|
| 718 |
REAL(KREAL) ::r2,r,df |
| 719 |
REAL(KREAL) ::rshort,rlong,r1,pi |
| 720 |
|
| 721 |
rshort=3.2 |
| 722 |
rlong=3.5 |
| 723 |
pi=4.0*atan(1.0) |
| 724 |
r1=rshort |
| 725 |
r2=rlong |
| 726 |
if(r<=r1)then |
| 727 |
df=0.0 |
| 728 |
endif |
| 729 |
if(r>r1.and.r<=r2)then |
| 730 |
df=-pi/2.0/(r2-r1)*sin(pi*(r-r1)/(r2-r1)) |
| 731 |
endif |
| 732 |
if(r>r2)then |
| 733 |
df=0.0 |
| 734 |
endif |
| 735 |
return |
| 736 |
end subroutine dfcutNiC |
| 737 |
|
| 738 |
!!************ |
| 739 |
subroutine fctCH(r2,r,fcut) |
| 740 |
|
| 741 |
|
| 742 |
IMPLICIT NONE |
| 743 |
integer, parameter :: KINT = kind(1) |
| 744 |
integer, parameter :: KREAL = kind(1.0d0) |
| 745 |
|
| 746 |
|
| 747 |
REAL(KREAL) ::r2,r,fcut |
| 748 |
REAL(KREAL) ::rshort,rlong,r1,pi |
| 749 |
|
| 750 |
rshort=2.1 |
| 751 |
rlong=3.2 |
| 752 |
pi=4.0*atan(1.0) |
| 753 |
r1=rshort |
| 754 |
r2=rlong |
| 755 |
if(r<=r1)then |
| 756 |
fcut=1.0 |
| 757 |
endif |
| 758 |
if(r>r1.and.r<=r2)then |
| 759 |
fcut=(1.0+cos(pi*(r-r1)/(r2-r1)))/2.0 |
| 760 |
endif |
| 761 |
if(r>r2)then |
| 762 |
fcut=0.0 |
| 763 |
endif |
| 764 |
return |
| 765 |
end subroutine fctCH |
| 766 |
!!***************** |
| 767 |
|
| 768 |
subroutine dfcutCH(r2,r,df) |
| 769 |
|
| 770 |
|
| 771 |
IMPLICIT NONE |
| 772 |
integer, parameter :: KINT = kind(1) |
| 773 |
integer, parameter :: KREAL = kind(1.0d0) |
| 774 |
|
| 775 |
|
| 776 |
REAL(KREAL) ::r2,r,df |
| 777 |
REAL(KREAL) ::rshort,rlong,r1,pi |
| 778 |
|
| 779 |
rshort=2.1 |
| 780 |
rlong=3.2 |
| 781 |
pi=4.0*atan(1.0) |
| 782 |
r1=rshort |
| 783 |
r2=rlong |
| 784 |
if(r<=r1)then |
| 785 |
df=0.0 |
| 786 |
endif |
| 787 |
if(r>r1.and.r<=r2)then |
| 788 |
df=-pi/2.0/(r2-r1)*sin(pi*(r-r1)/(r2-r1)) |
| 789 |
endif |
| 790 |
if(r>r2)then |
| 791 |
df=0.0 |
| 792 |
endif |
| 793 |
return |
| 794 |
end subroutine dfcutCH |
| 795 |
!!************ |
| 796 |
subroutine fctHH(r2,r,fcut) |
| 797 |
|
| 798 |
IMPLICIT NONE |
| 799 |
integer, parameter :: KINT = kind(1) |
| 800 |
integer, parameter :: KREAL = kind(1.0d0) |
| 801 |
|
| 802 |
|
| 803 |
REAL(KREAL) ::r2,r,fcut,r1,pi |
| 804 |
pi=4.0*atan(1.0) |
| 805 |
r1=r2-1.1 |
| 806 |
if(r<=r1)then |
| 807 |
fcut=1.0 |
| 808 |
endif |
| 809 |
if(r>r1.and.r<=r2)then |
| 810 |
fcut=(1.0+cos(pi*(r-r1)/(r2-r1)))/2.0 |
| 811 |
endif |
| 812 |
if(r>r2)then |
| 813 |
fcut=0.0 |
| 814 |
endif |
| 815 |
return |
| 816 |
end subroutine fctHH |
| 817 |
!!************ |
| 818 |
subroutine dfcutHH(r2,r,df) |
| 819 |
|
| 820 |
|
| 821 |
IMPLICIT NONE |
| 822 |
integer, parameter :: KINT = kind(1) |
| 823 |
integer, parameter :: KREAL = kind(1.0d0) |
| 824 |
|
| 825 |
|
| 826 |
REAL(KREAL) ::r2,r,df,r1,pi |
| 827 |
pi=4.0*atan(1.0) |
| 828 |
r1=r2-1.1 |
| 829 |
if(r<=r1)then |
| 830 |
df=0.0 |
| 831 |
endif |
| 832 |
if(r>r1.and.r<=r2)then |
| 833 |
df=-pi/2.0/(r2-r1)*sin(pi*(r-r1)/(r2-r1)) |
| 834 |
endif |
| 835 |
if(r>r2)then |
| 836 |
df=0.0 |
| 837 |
endif |
| 838 |
return |
| 839 |
end subroutine dfcutHH |
| 840 |
|
| 841 |
!!*********************LONG INTERACTION |
| 842 |
|
| 843 |
subroutine dfcut2(zshort,zlong,r,df) |
| 844 |
|
| 845 |
|
| 846 |
IMPLICIT NONE |
| 847 |
integer, parameter :: KINT = kind(1) |
| 848 |
integer, parameter :: KREAL = kind(1.0d0) |
| 849 |
|
| 850 |
|
| 851 |
REAL(KREAL) ::zshort,zlong,r,df,pi, r1, r2 |
| 852 |
|
| 853 |
pi=4.0*atan(1.0) |
| 854 |
|
| 855 |
r1=zshort |
| 856 |
r2=zlong |
| 857 |
|
| 858 |
if(r<=r1)then |
| 859 |
df=0.0 |
| 860 |
endif |
| 861 |
if(r>r1.and.r<=r2)then |
| 862 |
df=pi/2.0/(r2-r1)*sin(pi*(r-r1)/(r2-r1)) |
| 863 |
endif |
| 864 |
if(r>r2)then |
| 865 |
df=0.0 |
| 866 |
endif |
| 867 |
|
| 868 |
return |
| 869 |
end subroutine dfcut2 |
| 870 |
|
| 871 |
subroutine fct2(zshort,zlong,r,fcut) |
| 872 |
|
| 873 |
IMPLICIT NONE |
| 874 |
integer, parameter :: KINT = kind(1) |
| 875 |
integer, parameter :: KREAL = kind(1.0d0) |
| 876 |
|
| 877 |
|
| 878 |
REAL(KREAL) ::zshort,zlong,r,fcut,pi,r1,r2 |
| 879 |
|
| 880 |
pi=4.0*atan(1.0) |
| 881 |
|
| 882 |
r1=zshort |
| 883 |
r2=zlong |
| 884 |
|
| 885 |
if(r<=r1)then |
| 886 |
fcut=0.0 |
| 887 |
endif |
| 888 |
if(r>r1.and.r<=r2)then |
| 889 |
fcut=1.0-(1.0+cos(pi*(r-r1)/(r2-r1)))/2.0 |
| 890 |
endif |
| 891 |
if(r>r2)then |
| 892 |
fcut=1.0 |
| 893 |
endif |
| 894 |
|
| 895 |
return |
| 896 |
end subroutine fct2 |
| 897 |
|