| 1 |
!! |
| 2 |
!! Copyright (c) 2007 The University of Notre Dame. All Rights Reserved. |
| 3 |
!! |
| 4 |
!! The University of Notre Dame grants you ("Licensee") a |
| 5 |
!! non-exclusive, royalty free, license to use, modify and |
| 6 |
!! redistribute this software in source and binary code form, provided |
| 7 |
!! that the following conditions are met: |
| 8 |
!! |
| 9 |
!! 1. Acknowledgement of the program authors must be made in any |
| 10 |
!! publication of scientific results based in part on use of the |
| 11 |
!! program. An acceptable form of acknowledgement is citation of |
| 12 |
!! the article in which the program was described (Matthew |
| 13 |
!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
!! Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
!! |
| 18 |
!! 2. Redistributions of source code must retain the above copyright |
| 19 |
!! notice, this list of conditions and the following disclaimer. |
| 20 |
!! |
| 21 |
!! 3. Redistributions in binary form must reproduce the above copyright |
| 22 |
!! notice, this list of conditions and the following disclaimer in the |
| 23 |
!! documentation and/or other materials provided with the |
| 24 |
!! distribution. |
| 25 |
!! |
| 26 |
!! This software is provided "AS IS," without a warranty of any |
| 27 |
!! kind. All express or implied conditions, representations and |
| 28 |
!! warranties, including any implied warranty of merchantability, |
| 29 |
!! fitness for a particular purpose or non-infringement, are hereby |
| 30 |
!! excluded. The University of Notre Dame and its licensors shall not |
| 31 |
!! be liable for any damages suffered by licensee as a result of |
| 32 |
!! using, modifying or distributing the software or its |
| 33 |
!! derivatives. In no event will the University of Notre Dame or its |
| 34 |
!! licensors be liable for any lost revenue, profit or data, or for |
| 35 |
!! direct, indirect, special, consequential, incidental or punitive |
| 36 |
!! damages, however caused and regardless of the theory of liability, |
| 37 |
!! arising out of the use of or inability to use software, even if the |
| 38 |
!! University of Notre Dame has been advised of the possibility of |
| 39 |
!! such damages. |
| 40 |
!! |
| 41 |
|
| 42 |
|
| 43 |
!! Calculates Metal-Non Metal interactions. |
| 44 |
!! @author Charles F. Vardeman II |
| 45 |
!! @version $Id: MetalNonMetal.F90,v 1.4 2007-07-19 19:49:38 chuckv Exp $, $Date: 2007-07-19 19:49:38 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
| 46 |
|
| 47 |
|
| 48 |
module MetalNonMetal |
| 49 |
use definitions |
| 50 |
use atype_module |
| 51 |
use vector_class |
| 52 |
use simulation |
| 53 |
use status |
| 54 |
use fForceOptions |
| 55 |
#ifdef IS_MPI |
| 56 |
use mpiSimulation |
| 57 |
#endif |
| 58 |
use force_globals |
| 59 |
|
| 60 |
implicit none |
| 61 |
PRIVATE |
| 62 |
#define __FORTRAN90 |
| 63 |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 64 |
#include "UseTheForce/DarkSide/fMnMInteractions.h" |
| 65 |
|
| 66 |
logical, save :: useGeometricDistanceMixing = .false. |
| 67 |
logical, save :: haveInteractionLookup = .false. |
| 68 |
|
| 69 |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
| 70 |
logical, save :: defaultShiftPot = .false. |
| 71 |
logical, save :: defaultShiftFrc = .false. |
| 72 |
logical, save :: haveDefaultCutoff = .false. |
| 73 |
|
| 74 |
type :: MnMinteraction |
| 75 |
integer :: metal_atid |
| 76 |
integer :: nonmetal_atid |
| 77 |
integer :: interaction_type |
| 78 |
real(kind=dp) :: R0 |
| 79 |
real(kind=dp) :: D0 |
| 80 |
real(kind=dp) :: beta0 |
| 81 |
real(kind=dp) :: betaH |
| 82 |
real(kind=dp) :: alpha |
| 83 |
real(kind=dp) :: gamma |
| 84 |
real(kind=dp) :: sigma |
| 85 |
real(kind=dp) :: epsilon |
| 86 |
real(kind=dp) :: rCut = 0.0_dp |
| 87 |
logical :: rCutWasSet = .false. |
| 88 |
logical :: shiftedPot = .false. |
| 89 |
logical :: shiftedFrc = .false. |
| 90 |
end type MnMinteraction |
| 91 |
|
| 92 |
type :: MnMinteractionMap |
| 93 |
PRIVATE |
| 94 |
integer :: initialCapacity = 10 |
| 95 |
integer :: capacityIncrement = 0 |
| 96 |
integer :: interactionCount = 0 |
| 97 |
type(MnMinteraction), pointer :: interactions(:) => null() |
| 98 |
end type MnMinteractionMap |
| 99 |
|
| 100 |
type (MnMInteractionMap),pointer :: MnM_Map |
| 101 |
|
| 102 |
integer, allocatable, dimension(:,:) :: MnMinteractionLookup |
| 103 |
|
| 104 |
public :: setMnMDefaultCutoff |
| 105 |
public :: addInteraction |
| 106 |
public :: deleteInteractions |
| 107 |
public :: MNMtype |
| 108 |
public :: do_mnm_pair |
| 109 |
|
| 110 |
contains |
| 111 |
|
| 112 |
|
| 113 |
subroutine do_mnm_pair(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, Fpair, & |
| 114 |
Pot, A, F,t, Do_pot) |
| 115 |
integer, intent(in) :: atom1, atom2 |
| 116 |
integer :: atid1, atid2, ljt1, ljt2 |
| 117 |
real( kind = dp ), intent(in) :: rij, r2, rcut |
| 118 |
real( kind = dp ) :: pot, sw, vpair |
| 119 |
real( kind = dp ), intent(inout), dimension(3,nLocal) :: f |
| 120 |
real (kind=dp), intent(in), dimension(9,nLocal) :: A |
| 121 |
real (kind=dp), intent(inout), dimension(3,nLocal) :: t |
| 122 |
real( kind = dp ), intent(in), dimension(3) :: d |
| 123 |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 124 |
logical, intent(in) :: do_pot |
| 125 |
|
| 126 |
integer :: interaction_id |
| 127 |
integer :: interaction_type |
| 128 |
|
| 129 |
#ifdef IS_MPI |
| 130 |
atid1 = atid_Row(atom1) |
| 131 |
atid2 = atid_Col(atom2) |
| 132 |
#else |
| 133 |
atid1 = atid(atom1) |
| 134 |
atid2 = atid(atom2) |
| 135 |
#endif |
| 136 |
|
| 137 |
if(.not.haveInteractionLookup) then |
| 138 |
call createInteractionLookup(MnM_MAP) |
| 139 |
haveInteractionLookup =.true. |
| 140 |
end if |
| 141 |
|
| 142 |
interaction_id = MnMinteractionLookup(atid1, atid2) |
| 143 |
interaction_type = MnM_Map%interactions(interaction_id)%interaction_type |
| 144 |
|
| 145 |
select case (interaction_type) |
| 146 |
case (MNM_LENNARDJONES) |
| 147 |
call calc_mnm_lennardjones(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, & |
| 148 |
Fpair, Pot, F, Do_pot, interaction_id) |
| 149 |
case(MNM_REPULSIVEMORSE, MNM_SHIFTEDMORSE) |
| 150 |
call calc_mnm_morse(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, Fpair, & |
| 151 |
Pot, F, Do_pot, interaction_id, interaction_type) |
| 152 |
case(MNM_MAW) |
| 153 |
call calc_mnm_maw(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, Fpair, & |
| 154 |
Pot,A, F,t, Do_pot, interaction_id) |
| 155 |
end select |
| 156 |
|
| 157 |
end subroutine do_mnm_pair |
| 158 |
|
| 159 |
subroutine calc_mnm_lennardjones(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, & |
| 160 |
Fpair, Pot, F, Do_pot, interaction_id) |
| 161 |
|
| 162 |
integer, intent(in) :: atom1, atom2 |
| 163 |
real( kind = dp ), intent(in) :: rij, r2, rcut |
| 164 |
real( kind = dp ) :: pot, sw, vpair |
| 165 |
real( kind = dp ), intent(inout), dimension(3,nLocal) :: f |
| 166 |
real( kind = dp ), intent(in), dimension(3) :: d |
| 167 |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 168 |
logical, intent(in) :: do_pot |
| 169 |
integer, intent(in) :: interaction_id |
| 170 |
|
| 171 |
! local Variables |
| 172 |
real( kind = dp ) :: drdx, drdy, drdz |
| 173 |
real( kind = dp ) :: fx, fy, fz |
| 174 |
real( kind = dp ) :: myPot, myPotC, myDeriv, myDerivC, ros, rcos |
| 175 |
real( kind = dp ) :: pot_temp, dudr |
| 176 |
real( kind = dp ) :: sigmai |
| 177 |
real( kind = dp ) :: epsilon |
| 178 |
logical :: isSoftCore, shiftedPot, shiftedFrc |
| 179 |
integer :: id1, id2, localError |
| 180 |
|
| 181 |
sigmai = 1.0_dp / MnM_Map%interactions(interaction_id)%sigma |
| 182 |
epsilon = MnM_Map%interactions(interaction_id)%epsilon |
| 183 |
shiftedPot = MnM_Map%interactions(interaction_id)%shiftedPot |
| 184 |
shiftedFrc = MnM_Map%interactions(interaction_id)%shiftedFrc |
| 185 |
|
| 186 |
ros = rij * sigmai |
| 187 |
|
| 188 |
call getLJfunc(ros, myPot, myDeriv) |
| 189 |
|
| 190 |
if (shiftedPot) then |
| 191 |
rcos = rcut * sigmai |
| 192 |
call getLJfunc(rcos, myPotC, myDerivC) |
| 193 |
myDerivC = 0.0_dp |
| 194 |
elseif (shiftedFrc) then |
| 195 |
rcos = rcut * sigmai |
| 196 |
call getLJfunc(rcos, myPotC, myDerivC) |
| 197 |
myPotC = myPotC + myDerivC * (rij - rcut) * sigmai |
| 198 |
else |
| 199 |
myPotC = 0.0_dp |
| 200 |
myDerivC = 0.0_dp |
| 201 |
endif |
| 202 |
|
| 203 |
pot_temp = epsilon * (myPot - myPotC) |
| 204 |
vpair = vpair + pot_temp |
| 205 |
dudr = sw * epsilon * (myDeriv - myDerivC) * sigmai |
| 206 |
|
| 207 |
drdx = d(1) / rij |
| 208 |
drdy = d(2) / rij |
| 209 |
drdz = d(3) / rij |
| 210 |
|
| 211 |
fx = dudr * drdx |
| 212 |
fy = dudr * drdy |
| 213 |
fz = dudr * drdz |
| 214 |
|
| 215 |
#ifdef IS_MPI |
| 216 |
if (do_pot) then |
| 217 |
pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5 |
| 218 |
pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5 |
| 219 |
endif |
| 220 |
|
| 221 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 222 |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 223 |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 224 |
|
| 225 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 226 |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 227 |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 228 |
|
| 229 |
#else |
| 230 |
if (do_pot) pot = pot + sw*pot_temp |
| 231 |
|
| 232 |
f(1,atom1) = f(1,atom1) + fx |
| 233 |
f(2,atom1) = f(2,atom1) + fy |
| 234 |
f(3,atom1) = f(3,atom1) + fz |
| 235 |
|
| 236 |
f(1,atom2) = f(1,atom2) - fx |
| 237 |
f(2,atom2) = f(2,atom2) - fy |
| 238 |
f(3,atom2) = f(3,atom2) - fz |
| 239 |
#endif |
| 240 |
|
| 241 |
#ifdef IS_MPI |
| 242 |
id1 = AtomRowToGlobal(atom1) |
| 243 |
id2 = AtomColToGlobal(atom2) |
| 244 |
#else |
| 245 |
id1 = atom1 |
| 246 |
id2 = atom2 |
| 247 |
#endif |
| 248 |
|
| 249 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 250 |
|
| 251 |
fpair(1) = fpair(1) + fx |
| 252 |
fpair(2) = fpair(2) + fy |
| 253 |
fpair(3) = fpair(3) + fz |
| 254 |
|
| 255 |
endif |
| 256 |
return |
| 257 |
end subroutine calc_mnm_lennardjones |
| 258 |
|
| 259 |
subroutine calc_mnm_morse(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, Fpair, & |
| 260 |
Pot, f, Do_pot, interaction_id, interaction_type) |
| 261 |
integer, intent(in) :: atom1, atom2 |
| 262 |
real( kind = dp ), intent(in) :: rij, r2, rcut |
| 263 |
real( kind = dp ) :: pot, sw, vpair |
| 264 |
real( kind = dp ), intent(inout), dimension(3,nLocal) :: f |
| 265 |
real( kind = dp ), intent(in), dimension(3) :: d |
| 266 |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 267 |
logical, intent(in) :: do_pot |
| 268 |
integer, intent(in) :: interaction_id, interaction_type |
| 269 |
logical :: shiftedPot, shiftedFrc |
| 270 |
|
| 271 |
! Local Variables |
| 272 |
real(kind=dp) :: Beta0 |
| 273 |
real(kind=dp) :: R0 |
| 274 |
real(kind=dp) :: D0 |
| 275 |
real(kind=dp) :: expt |
| 276 |
real(kind=dp) :: expt2 |
| 277 |
real(kind=dp) :: expfnc |
| 278 |
real(kind=dp) :: expfnc2 |
| 279 |
real(kind=dp) :: D_expt |
| 280 |
real(kind=dp) :: D_expt2 |
| 281 |
real(kind=dp) :: rcos |
| 282 |
real(kind=dp) :: exptC |
| 283 |
real(kind=dp) :: expt2C |
| 284 |
real(kind=dp) :: expfncC |
| 285 |
real(kind=dp) :: expfnc2C |
| 286 |
real(kind=dp) :: D_expt2C |
| 287 |
real(kind=dp) :: D_exptC |
| 288 |
|
| 289 |
real(kind=dp) :: myPot |
| 290 |
real(kind=dp) :: myPotC |
| 291 |
real(kind=dp) :: myDeriv |
| 292 |
real(kind=dp) :: myDerivC |
| 293 |
real(kind=dp) :: pot_temp |
| 294 |
real(kind=dp) :: fx,fy,fz |
| 295 |
real(kind=dp) :: drdx,drdy,drdz |
| 296 |
real(kind=dp) :: dudr |
| 297 |
integer :: id1,id2 |
| 298 |
|
| 299 |
|
| 300 |
D0 = MnM_Map%interactions(interaction_id)%D0 |
| 301 |
R0 = MnM_Map%interactions(interaction_id)%r0 |
| 302 |
Beta0 = MnM_Map%interactions(interaction_id)%Beta0 |
| 303 |
shiftedPot = MnM_Map%interactions(interaction_id)%shiftedPot |
| 304 |
shiftedFrc = MnM_Map%interactions(interaction_id)%shiftedFrc |
| 305 |
|
| 306 |
! V(r) = D_e exp(-a(r-re)(exp(-a(r-re))-2) |
| 307 |
|
| 308 |
expt = -beta0*(rij - R0) |
| 309 |
expfnc = exp(expt) |
| 310 |
expfnc2 = expfnc*expfnc |
| 311 |
|
| 312 |
if (shiftedPot .or. shiftedFrc) then |
| 313 |
exptC = -beta0*(rcut - R0) |
| 314 |
expfncC = exp(exptC) |
| 315 |
expfnc2C = expfncC*expfncC |
| 316 |
endif |
| 317 |
|
| 318 |
select case (interaction_type) |
| 319 |
case (MNM_SHIFTEDMORSE) |
| 320 |
|
| 321 |
myPot = D0 * (expfnc2 - 2.0_dp * expfnc) |
| 322 |
myDeriv = 2.0*D0*beta0*(expfnc - expfnc2) |
| 323 |
|
| 324 |
if (shiftedPot) then |
| 325 |
myPotC = D0 * (expfnc2C - 2.0_dp * expfncC) |
| 326 |
myDerivC = 0.0_dp |
| 327 |
elseif (shiftedFrc) then |
| 328 |
myPotC = D0 * (expfnc2C - 2.0_dp * expfncC) |
| 329 |
myDerivC = 2.0*D0*beta0*(expfnc2C - expfnc2C) |
| 330 |
myPotC = myPotC + myDerivC * (rij - rcut) |
| 331 |
else |
| 332 |
myPotC = 0.0_dp |
| 333 |
myDerivC = 0.0_dp |
| 334 |
endif |
| 335 |
|
| 336 |
case (MNM_REPULSIVEMORSE) |
| 337 |
|
| 338 |
myPot = D0 * expfnc2 |
| 339 |
myDeriv = -2.0_dp * D0 * beta0 * expfnc2 |
| 340 |
|
| 341 |
if (shiftedPot) then |
| 342 |
myPotC = D0 * expfnc2C |
| 343 |
myDerivC = 0.0_dp |
| 344 |
elseif (shiftedFrc) then |
| 345 |
myPotC = D0 * expfnc2C |
| 346 |
myDerivC = -2.0_dp * D0* beta0 * expfnc2C |
| 347 |
myPotC = myPotC + myDerivC * (rij - rcut) |
| 348 |
else |
| 349 |
myPotC = 0.0_dp |
| 350 |
myDerivC = 0.0_dp |
| 351 |
endif |
| 352 |
end select |
| 353 |
|
| 354 |
pot_temp = (myPot - myPotC) |
| 355 |
vpair = vpair + pot_temp |
| 356 |
dudr = sw * (myDeriv - myDerivC) |
| 357 |
|
| 358 |
drdx = d(1) / rij |
| 359 |
drdy = d(2) / rij |
| 360 |
drdz = d(3) / rij |
| 361 |
|
| 362 |
fx = dudr * drdx |
| 363 |
fy = dudr * drdy |
| 364 |
fz = dudr * drdz |
| 365 |
|
| 366 |
#ifdef IS_MPI |
| 367 |
if (do_pot) then |
| 368 |
pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5 |
| 369 |
pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5 |
| 370 |
endif |
| 371 |
|
| 372 |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 373 |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 374 |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 375 |
|
| 376 |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 377 |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 378 |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 379 |
|
| 380 |
#else |
| 381 |
if (do_pot) pot = pot + sw*pot_temp |
| 382 |
|
| 383 |
f(1,atom1) = f(1,atom1) + fx |
| 384 |
f(2,atom1) = f(2,atom1) + fy |
| 385 |
f(3,atom1) = f(3,atom1) + fz |
| 386 |
|
| 387 |
f(1,atom2) = f(1,atom2) - fx |
| 388 |
f(2,atom2) = f(2,atom2) - fy |
| 389 |
f(3,atom2) = f(3,atom2) - fz |
| 390 |
#endif |
| 391 |
|
| 392 |
#ifdef IS_MPI |
| 393 |
id1 = AtomRowToGlobal(atom1) |
| 394 |
id2 = AtomColToGlobal(atom2) |
| 395 |
#else |
| 396 |
id1 = atom1 |
| 397 |
id2 = atom2 |
| 398 |
#endif |
| 399 |
|
| 400 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 401 |
|
| 402 |
fpair(1) = fpair(1) + fx |
| 403 |
fpair(2) = fpair(2) + fy |
| 404 |
fpair(3) = fpair(3) + fz |
| 405 |
|
| 406 |
endif |
| 407 |
|
| 408 |
return |
| 409 |
end subroutine calc_mnm_morse |
| 410 |
|
| 411 |
subroutine calc_mnm_maw(Atom1, Atom2, D, Rij, R2, Rcut, Sw, Vpair, Fpair, & |
| 412 |
Pot, A, F,t, Do_pot, interaction_id) |
| 413 |
integer, intent(in) :: atom1, atom2 |
| 414 |
real( kind = dp ), intent(in) :: rij, r2, rcut |
| 415 |
real( kind = dp ) :: pot, sw, vpair |
| 416 |
real( kind = dp ), intent(inout), dimension(3,nLocal) :: f |
| 417 |
real (kind=dp),intent(in), dimension(9,nLocal) :: A |
| 418 |
real (kind=dp),intent(inout), dimension(3,nLocal) :: t |
| 419 |
|
| 420 |
real( kind = dp ), intent(in), dimension(3) :: d |
| 421 |
real( kind = dp ), intent(inout), dimension(3) :: fpair |
| 422 |
logical, intent(in) :: do_pot |
| 423 |
|
| 424 |
integer, intent(in) :: interaction_id |
| 425 |
|
| 426 |
real(kind = dp) :: D0, R0, beta0, betaH, alpha, gamma, pot_temp |
| 427 |
real(kind = dp) :: expt0, expfnc0, expfnc02 |
| 428 |
real(kind = dp) :: exptH, expfncH, expfncH2 |
| 429 |
real(kind = dp) :: x, y, z, x2, y2, z2, r3, proj, proj3, st2 |
| 430 |
real(kind = dp) :: drdx, drdy, drdz, drdux, drduy, drduz |
| 431 |
real(kind = dp) :: ct, dctdx, dctdy, dctdz, dctdux, dctduy, dctduz |
| 432 |
real(kind = dp) :: sp, dspdx, dspdy, dspdz, dspdux, dspduy, dspduz |
| 433 |
real(kind = dp) :: dvdx, dvdy, dvdz, dvdux, dvduy, dvduz |
| 434 |
real(kind = dp) :: maw, dmawdr, dmawdct, dmawdsp |
| 435 |
real(kind = dp) :: fx, fy, fz, tx, ty, tz, fxl, fyl, fzl |
| 436 |
integer :: atid1, atid2, id1, id2 |
| 437 |
logical :: shiftedPot, shiftedFrc |
| 438 |
|
| 439 |
|
| 440 |
|
| 441 |
|
| 442 |
#ifdef IS_MPI |
| 443 |
atid1 = atid_Row(atom1) |
| 444 |
atid2 = atid_Col(atom2) |
| 445 |
|
| 446 |
if (atid2.eq.MnM_Map%interactions(interaction_id)%metal_atid) then |
| 447 |
! rotate the inter-particle separation into the two different |
| 448 |
! body-fixed coordinate systems: |
| 449 |
|
| 450 |
x = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
| 451 |
y = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
| 452 |
z = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
| 453 |
else |
| 454 |
! negative sign because this is the vector from j to i: |
| 455 |
|
| 456 |
x = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
| 457 |
y = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
| 458 |
z = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
| 459 |
endif |
| 460 |
|
| 461 |
#else |
| 462 |
atid1 = atid(atom1) |
| 463 |
atid2 = atid(atom2) |
| 464 |
|
| 465 |
if (atid2.eq.MnM_Map%interactions(interaction_id)%metal_atid) then |
| 466 |
! rotate the inter-particle separation into the two different |
| 467 |
! body-fixed coordinate systems: |
| 468 |
|
| 469 |
x = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
| 470 |
y = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
| 471 |
z = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
| 472 |
else |
| 473 |
! negative sign because this is the vector from j to i: |
| 474 |
|
| 475 |
x = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
| 476 |
y = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
| 477 |
z = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
| 478 |
endif |
| 479 |
|
| 480 |
#endif |
| 481 |
|
| 482 |
|
| 483 |
D0 = MnM_Map%interactions(interaction_id)%D0 |
| 484 |
R0 = MnM_Map%interactions(interaction_id)%r0 |
| 485 |
beta0 = MnM_Map%interactions(interaction_id)%beta0 |
| 486 |
betaH = MnM_Map%interactions(interaction_id)%betaH |
| 487 |
alpha = MnM_Map%interactions(interaction_id)%alpha |
| 488 |
gamma = MnM_Map%interactions(interaction_id)%gamma |
| 489 |
|
| 490 |
|
| 491 |
shiftedPot = MnM_Map%interactions(interaction_id)%shiftedPot |
| 492 |
shiftedFrc = MnM_Map%interactions(interaction_id)%shiftedFrc |
| 493 |
|
| 494 |
expt0 = -beta0*(rij - R0) |
| 495 |
expfnc0 = exp(expt0) |
| 496 |
expfnc02 = expfnc0*expfnc0 |
| 497 |
|
| 498 |
exptH = -betaH*(rij - R0) |
| 499 |
expfncH = exp(exptH) |
| 500 |
expfncH2 = expfncH*expfncH |
| 501 |
|
| 502 |
|
| 503 |
|
| 504 |
!!$ if (shiftedPot .or. shiftedFrc) then |
| 505 |
!!$ exptC0 = -beta0*(rcut - R0) |
| 506 |
!!$ expfncC0 = exp(exptC0) |
| 507 |
!!$ expfncC02 = expfncC0*expfncC0 |
| 508 |
!!$ exptCH = -betaH*(rcut - R0) |
| 509 |
!!$ expfncCH = exp(exptCH) |
| 510 |
!!$ expfncCH2 = expfncCH*expfncCH |
| 511 |
!!$ endif |
| 512 |
|
| 513 |
drdx = -d(1) / rij |
| 514 |
drdy = -d(2) / rij |
| 515 |
drdz = -d(3) / rij |
| 516 |
drdux = 0.0_dp |
| 517 |
drduy = 0.0_dp |
| 518 |
drduz = 0.0_dp |
| 519 |
|
| 520 |
x2 = x*x |
| 521 |
y2 = y*y |
| 522 |
z2 = z*z |
| 523 |
r3 = r2*rij |
| 524 |
ct = z / rij |
| 525 |
|
| 526 |
if (ct .gt. 1.0_dp) ct = 1.0_dp |
| 527 |
if (ct .lt. -1.0_dp) ct = -1.0_dp |
| 528 |
|
| 529 |
dctdx = - z * x / r3 |
| 530 |
dctdy = - z * y / r3 |
| 531 |
dctdz = 1.0_dp / rij - z2 / r3 |
| 532 |
dctdux = y / rij ! - (z * x2) / r3 |
| 533 |
dctduy = -x / rij !- (z * y2) / r3 |
| 534 |
dctduz = 0.0_dp ! z / rij - (z2 * z) / r3 |
| 535 |
|
| 536 |
! this is an attempt to try to truncate the singularity when |
| 537 |
! sin(theta) is near 0.0: |
| 538 |
|
| 539 |
st2 = 1.0_dp - ct*ct |
| 540 |
if (abs(st2) .lt. 1.0e-12_dp) then |
| 541 |
proj = sqrt(rij * 1.0e-12_dp) |
| 542 |
!!$ dcpdx = 1.0_dp / proj |
| 543 |
!!$ dcpdy = 0.0_dp |
| 544 |
!!$ dcpdux = x / proj |
| 545 |
!!$ dcpduy = 0.0_dp |
| 546 |
dspdx = 0.0_dp |
| 547 |
dspdy = 1.0_dp / proj |
| 548 |
dspdux = 0.0_dp |
| 549 |
dspduy = y / proj |
| 550 |
else |
| 551 |
proj = sqrt(x2 + y2) |
| 552 |
proj3 = proj*proj*proj |
| 553 |
!!$ dcpdx = 1.0_dp / proj - x2 / proj3 |
| 554 |
!!$ dcpdy = - x * y / proj3 |
| 555 |
!!$ dcpdux = x / proj - (x2 * x) / proj3 |
| 556 |
!!$ dcpduy = - (x * y2) / proj3 |
| 557 |
dspdx = - x * y / proj3 |
| 558 |
dspdy = 1.0_dp / proj - y2 / proj3 |
| 559 |
dspdux = - (y * x2) / proj3 |
| 560 |
dspduy = y / proj - (y2 * y) / proj3 |
| 561 |
endif |
| 562 |
|
| 563 |
!!$ cp = x / proj |
| 564 |
!!$ dcpdz = 0.0_dp |
| 565 |
!!$ dcpduz = 0.0_dp |
| 566 |
|
| 567 |
sp = y / proj |
| 568 |
dspdz = 0.0_dp |
| 569 |
dspduz = 0.0_dp |
| 570 |
|
| 571 |
|
| 572 |
pot_temp = D0 * (expfnc02 - 2.0_dp * expfnc0) + & |
| 573 |
2.0_dp * gamma * D0 * expfncH2 * (1.0_dp + alpha*ct)*sp*sp |
| 574 |
vpair = vpair + pot_temp |
| 575 |
|
| 576 |
if (do_pot) then |
| 577 |
#ifdef IS_MPI |
| 578 |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 0.5_dp*pot_temp*sw |
| 579 |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 0.5_dp*pot_temp*sw |
| 580 |
#else |
| 581 |
pot = pot + pot_temp*sw |
| 582 |
#endif |
| 583 |
endif |
| 584 |
|
| 585 |
! derivative wrt r |
| 586 |
dmawdr = 2.0*D0*beta0*(expfnc0 - expfnc02) - & |
| 587 |
4.0 * gamma * D0 * betaH * expfncH2 * (1.0_dp + alpha*ct)*sp*sp |
| 588 |
|
| 589 |
! derivative wrt cos(theta) |
| 590 |
dmawdct = 2.0 * gamma * D0 * expfncH2 * alpha * sp * sp |
| 591 |
|
| 592 |
! derivative wrt sin(phi) |
| 593 |
dmawdsp = 4.0 * gamma * D0 * expfncH2 * (1.0_dp + alpha*ct)*sp |
| 594 |
|
| 595 |
|
| 596 |
! chain rule to put these back on x, y, z, ux, uy, uz |
| 597 |
dvdx = dmawdr * drdx + dmawdct * dctdx + dmawdsp * dspdx |
| 598 |
dvdy = dmawdr * drdy + dmawdct * dctdy + dmawdsp * dspdy |
| 599 |
dvdz = dmawdr * drdz + dmawdct * dctdz + dmawdsp * dspdz |
| 600 |
|
| 601 |
|
| 602 |
|
| 603 |
|
| 604 |
dvdux = dmawdr * drdux + dmawdct * dctdux + dmawdsp * dspdux |
| 605 |
dvduy = dmawdr * drduy + dmawdct * dctduy + dmawdsp * dspduy |
| 606 |
dvduz = dmawdr * drduz + dmawdct * dctduz + dmawdsp * dspduz |
| 607 |
|
| 608 |
|
| 609 |
|
| 610 |
|
| 611 |
tx = (dvduy - dvduz) * sw |
| 612 |
ty = (dvduz - dvdux) * sw |
| 613 |
tz = (dvdux - dvduy) * sw |
| 614 |
|
| 615 |
! go back to lab frame using transpose of rotation matrix: |
| 616 |
|
| 617 |
#ifdef IS_MPI |
| 618 |
if (atid2.eq.MnM_Map%interactions(interaction_id)%metal_atid) then |
| 619 |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*tx + & |
| 620 |
a_Row(4,atom1)*ty + a_Row(7,atom1)*tz |
| 621 |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*tx + & |
| 622 |
a_Row(5,atom1)*ty + a_Row(8,atom1)*tz |
| 623 |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*tx + & |
| 624 |
a_Row(6,atom1)*ty + a_Row(9,atom1)*tz |
| 625 |
else |
| 626 |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*tx + & |
| 627 |
a_Col(4,atom2)*ty + a_Col(7,atom2)*tz |
| 628 |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*tx + & |
| 629 |
a_Col(5,atom2)*ty + a_Col(8,atom2)*tz |
| 630 |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*tx + & |
| 631 |
a_Col(6,atom2)*ty + a_Col(9,atom2)*tz |
| 632 |
endif |
| 633 |
#else |
| 634 |
if (atid2.eq.MnM_Map%interactions(interaction_id)%metal_atid) then |
| 635 |
t(1,atom1) = t(1,atom1) + a(1,atom1)*tx + a(4,atom1)*ty + & |
| 636 |
a(7,atom1)*tz |
| 637 |
t(2,atom1) = t(2,atom1) + a(2,atom1)*tx + a(5,atom1)*ty + & |
| 638 |
a(8,atom1)*tz |
| 639 |
t(3,atom1) = t(3,atom1) + a(3,atom1)*tx + a(6,atom1)*ty + & |
| 640 |
a(9,atom1)*tz |
| 641 |
else |
| 642 |
t(1,atom2) = t(1,atom2) + a(1,atom2)*tx + a(4,atom2)*ty + & |
| 643 |
a(7,atom2)*tz |
| 644 |
t(2,atom2) = t(2,atom2) + a(2,atom2)*tx + a(5,atom2)*ty + & |
| 645 |
a(8,atom2)*tz |
| 646 |
t(3,atom2) = t(3,atom2) + a(3,atom2)*tx + a(6,atom2)*ty + & |
| 647 |
a(9,atom2)*tz |
| 648 |
endif |
| 649 |
#endif |
| 650 |
! Now, on to the forces: |
| 651 |
|
| 652 |
fx = -dvdx * sw |
| 653 |
fy = -dvdy * sw |
| 654 |
fz = -dvdz * sw |
| 655 |
|
| 656 |
! rotate the terms back into the lab frame: |
| 657 |
|
| 658 |
#ifdef IS_MPI |
| 659 |
if (atid2.eq.MnM_Map%interactions(interaction_id)%metal_atid) then |
| 660 |
fxl = a_Row(1,atom1)*fx + a_Row(4,atom1)*fy + a_Row(7,atom1)*fz |
| 661 |
fyl = a_Row(2,atom1)*fx + a_Row(5,atom1)*fy + a_Row(8,atom1)*fz |
| 662 |
fzl = a_Row(3,atom1)*fx + a_Row(6,atom1)*fy + a_Row(9,atom1)*fz |
| 663 |
else |
| 664 |
fxl = a_Col(1,atom2)*fx + a_Col(4,atom2)*fy + a_Col(7,atom2)*fz |
| 665 |
fyl = a_Col(2,atom2)*fx + a_Col(5,atom2)*fy + a_Col(8,atom2)*fz |
| 666 |
fzl = a_Col(3,atom2)*fx + a_Col(6,atom2)*fy + a_Col(9,atom2)*fz |
| 667 |
endif |
| 668 |
f_Row(1,atom1) = f_Row(1,atom1) + fxl |
| 669 |
f_Row(2,atom1) = f_Row(2,atom1) + fyl |
| 670 |
f_Row(3,atom1) = f_Row(3,atom1) + fzl |
| 671 |
|
| 672 |
f_Col(1,atom2) = f_Col(1,atom2) - fxl |
| 673 |
f_Col(2,atom2) = f_Col(2,atom2) - fyl |
| 674 |
f_Col(3,atom2) = f_Col(3,atom2) - fzl |
| 675 |
#else |
| 676 |
if (atid2.eq.MnM_Map%interactions(interaction_id)%metal_atid) then |
| 677 |
fxl = a(1,atom1)*fx + a(4,atom1)*fy + a(7,atom1)*fz |
| 678 |
fyl = a(2,atom1)*fx + a(5,atom1)*fy + a(8,atom1)*fz |
| 679 |
fzl = a(3,atom1)*fx + a(6,atom1)*fy + a(9,atom1)*fz |
| 680 |
else |
| 681 |
fxl = a(1,atom2)*fx + a(4,atom2)*fy + a(7,atom2)*fz |
| 682 |
fyl = a(2,atom2)*fx + a(5,atom2)*fy + a(8,atom2)*fz |
| 683 |
fzl = a(3,atom2)*fx + a(6,atom2)*fy + a(9,atom2)*fz |
| 684 |
endif |
| 685 |
f(1,atom1) = f(1,atom1) + fxl |
| 686 |
f(2,atom1) = f(2,atom1) + fyl |
| 687 |
f(3,atom1) = f(3,atom1) + fzl |
| 688 |
|
| 689 |
f(1,atom2) = f(1,atom2) - fxl |
| 690 |
f(2,atom2) = f(2,atom2) - fyl |
| 691 |
f(3,atom2) = f(3,atom2) - fzl |
| 692 |
#endif |
| 693 |
|
| 694 |
#ifdef IS_MPI |
| 695 |
id1 = AtomRowToGlobal(atom1) |
| 696 |
id2 = AtomColToGlobal(atom2) |
| 697 |
#else |
| 698 |
id1 = atom1 |
| 699 |
id2 = atom2 |
| 700 |
#endif |
| 701 |
|
| 702 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 703 |
|
| 704 |
fpair(1) = fpair(1) + fxl |
| 705 |
fpair(2) = fpair(2) + fyl |
| 706 |
fpair(3) = fpair(3) + fzl |
| 707 |
|
| 708 |
endif |
| 709 |
|
| 710 |
return |
| 711 |
end subroutine calc_mnm_maw |
| 712 |
|
| 713 |
|
| 714 |
subroutine setMnMDefaultCutoff(thisRcut, shiftedPot, shiftedFrc) |
| 715 |
real(kind=dp), intent(in) :: thisRcut |
| 716 |
logical, intent(in) :: shiftedPot |
| 717 |
logical, intent(in) :: shiftedFrc |
| 718 |
integer i, nInteractions |
| 719 |
defaultCutoff = thisRcut |
| 720 |
defaultShiftPot = shiftedPot |
| 721 |
defaultShiftFrc = shiftedFrc |
| 722 |
|
| 723 |
if(MnM_Map%interactionCount /= 0) then |
| 724 |
nInteractions = MnM_Map%interactionCount |
| 725 |
|
| 726 |
do i = 1, nInteractions |
| 727 |
MnM_Map%interactions(i)%shiftedPot = shiftedPot |
| 728 |
MnM_Map%interactions(i)%shiftedFrc = shiftedFrc |
| 729 |
MnM_Map%interactions(i)%rCut = thisRcut |
| 730 |
MnM_Map%interactions(i)%rCutWasSet = .true. |
| 731 |
enddo |
| 732 |
end if |
| 733 |
|
| 734 |
end subroutine setMnMDefaultCutoff |
| 735 |
|
| 736 |
subroutine copyAllData(v1, v2) |
| 737 |
type(MnMinteractionMap), pointer :: v1 |
| 738 |
type(MnMinteractionMap), pointer :: v2 |
| 739 |
integer :: i, j |
| 740 |
|
| 741 |
do i = 1, v1%interactionCount |
| 742 |
v2%interactions(i) = v1%interactions(i) |
| 743 |
enddo |
| 744 |
|
| 745 |
v2%interactionCount = v1%interactionCount |
| 746 |
return |
| 747 |
end subroutine copyAllData |
| 748 |
|
| 749 |
subroutine addInteraction(myInteraction) |
| 750 |
type(MNMtype) :: myInteraction |
| 751 |
type(MnMinteraction) :: nt |
| 752 |
integer :: id |
| 753 |
|
| 754 |
|
| 755 |
|
| 756 |
|
| 757 |
|
| 758 |
nt%interaction_type = myInteraction%MNMInteractionType |
| 759 |
nt%metal_atid = & |
| 760 |
getFirstMatchingElement(atypes, "c_ident", myInteraction%metal_atid) |
| 761 |
nt%nonmetal_atid = & |
| 762 |
getFirstMatchingElement(atypes, "c_ident", myInteraction%nonmetal_atid) |
| 763 |
|
| 764 |
|
| 765 |
select case (nt%interaction_type) |
| 766 |
case (MNM_LENNARDJONES) |
| 767 |
nt%sigma = myInteraction%sigma |
| 768 |
nt%epsilon = myInteraction%epsilon |
| 769 |
case(MNM_REPULSIVEMORSE, MNM_SHIFTEDMORSE) |
| 770 |
nt%R0 = myInteraction%R0 |
| 771 |
nt%D0 = myInteraction%D0 |
| 772 |
nt%beta0 = myInteraction%beta0 |
| 773 |
case(MNM_MAW) |
| 774 |
nt%R0 = myInteraction%R0 |
| 775 |
nt%D0 = myInteraction%D0 |
| 776 |
nt%beta0 = myInteraction%beta0 |
| 777 |
nt%betaH = myInteraction%betaH |
| 778 |
nt%alpha = myInteraction%alpha |
| 779 |
nt%gamma = myInteraction%gamma |
| 780 |
case default |
| 781 |
call handleError("MNM", "Unknown Interaction type") |
| 782 |
end select |
| 783 |
|
| 784 |
if (.not. associated(MnM_Map)) then |
| 785 |
call ensureCapacityHelper(MnM_Map, 1) |
| 786 |
else |
| 787 |
call ensureCapacityHelper(MnM_Map, MnM_Map%interactionCount + 1) |
| 788 |
end if |
| 789 |
|
| 790 |
MnM_Map%interactionCount = MnM_Map%interactionCount + 1 |
| 791 |
id = MnM_Map%interactionCount |
| 792 |
MnM_Map%interactions(id) = nt |
| 793 |
end subroutine addInteraction |
| 794 |
|
| 795 |
subroutine ensureCapacityHelper(this, minCapacity) |
| 796 |
type(MnMinteractionMap), pointer :: this, that |
| 797 |
integer, intent(in) :: minCapacity |
| 798 |
integer :: oldCapacity |
| 799 |
integer :: newCapacity |
| 800 |
logical :: resizeFlag |
| 801 |
|
| 802 |
resizeFlag = .false. |
| 803 |
|
| 804 |
! first time: allocate a new vector with default size |
| 805 |
|
| 806 |
if (.not. associated(this)) then |
| 807 |
this => MnMinitialize(minCapacity, 0) |
| 808 |
endif |
| 809 |
|
| 810 |
oldCapacity = size(this%interactions) |
| 811 |
|
| 812 |
if (minCapacity > oldCapacity) then |
| 813 |
if (this%capacityIncrement .gt. 0) then |
| 814 |
newCapacity = oldCapacity + this%capacityIncrement |
| 815 |
else |
| 816 |
newCapacity = oldCapacity * 2 |
| 817 |
endif |
| 818 |
if (newCapacity .lt. minCapacity) then |
| 819 |
newCapacity = minCapacity |
| 820 |
endif |
| 821 |
resizeFlag = .true. |
| 822 |
else |
| 823 |
newCapacity = oldCapacity |
| 824 |
endif |
| 825 |
|
| 826 |
if (resizeFlag) then |
| 827 |
that => MnMinitialize(newCapacity, this%capacityIncrement) |
| 828 |
call copyAllData(this, that) |
| 829 |
this => MnMdestroy(this) |
| 830 |
this => that |
| 831 |
endif |
| 832 |
end subroutine ensureCapacityHelper |
| 833 |
|
| 834 |
function MnMinitialize(cap, capinc) result(this) |
| 835 |
integer, intent(in) :: cap, capinc |
| 836 |
integer :: error |
| 837 |
type(MnMinteractionMap), pointer :: this |
| 838 |
|
| 839 |
nullify(this) |
| 840 |
|
| 841 |
if (cap < 0) then |
| 842 |
write(*,*) 'Bogus Capacity:', cap |
| 843 |
return |
| 844 |
endif |
| 845 |
allocate(this,stat=error) |
| 846 |
if ( error /= 0 ) then |
| 847 |
write(*,*) 'Could not allocate MnMinteractionMap!' |
| 848 |
return |
| 849 |
end if |
| 850 |
|
| 851 |
this%initialCapacity = cap |
| 852 |
this%capacityIncrement = capinc |
| 853 |
|
| 854 |
allocate(this%interactions(this%initialCapacity), stat=error) |
| 855 |
if(error /= 0) write(*,*) 'Could not allocate MnMinteraction!' |
| 856 |
|
| 857 |
end function MnMinitialize |
| 858 |
|
| 859 |
subroutine createInteractionLookup(this) |
| 860 |
type (MnMInteractionMap),pointer :: this |
| 861 |
integer :: biggestAtid, i, metal_atid, nonmetal_atid, error |
| 862 |
|
| 863 |
biggestAtid=-1 |
| 864 |
do i = 1, this%interactionCount |
| 865 |
metal_atid = this%interactions(i)%metal_atid |
| 866 |
nonmetal_atid = this%interactions(i)%nonmetal_atid |
| 867 |
|
| 868 |
if (metal_atid .gt. biggestAtid) biggestAtid = metal_atid |
| 869 |
if (nonmetal_atid .gt. biggestAtid) biggestAtid = nonmetal_atid |
| 870 |
enddo |
| 871 |
|
| 872 |
allocate(MnMinteractionLookup(biggestAtid,biggestAtid), stat=error) |
| 873 |
if (error /= 0) write(*,*) 'Could not allocate MnMinteractionLookup' |
| 874 |
|
| 875 |
do i = 1, this%interactionCount |
| 876 |
metal_atid = this%interactions(i)%metal_atid |
| 877 |
nonmetal_atid = this%interactions(i)%nonmetal_atid |
| 878 |
|
| 879 |
MnMinteractionLookup(metal_atid, nonmetal_atid) = i |
| 880 |
MnMinteractionLookup(nonmetal_atid, metal_atid) = i |
| 881 |
enddo |
| 882 |
end subroutine createInteractionLookup |
| 883 |
|
| 884 |
|
| 885 |
function MnMdestroy(this) result(null_this) |
| 886 |
logical :: done |
| 887 |
type(MnMinteractionMap), pointer :: this |
| 888 |
type(MnMinteractionMap), pointer :: null_this |
| 889 |
|
| 890 |
if (.not. associated(this)) then |
| 891 |
null_this => null() |
| 892 |
return |
| 893 |
end if |
| 894 |
|
| 895 |
!! Walk down the list and deallocate each of the map's components |
| 896 |
if(associated(this%interactions)) then |
| 897 |
deallocate(this%interactions) |
| 898 |
this%interactions=>null() |
| 899 |
endif |
| 900 |
deallocate(this) |
| 901 |
this => null() |
| 902 |
null_this => null() |
| 903 |
end function MnMdestroy |
| 904 |
|
| 905 |
|
| 906 |
subroutine deleteInteractions() |
| 907 |
MnM_Map => MnMdestroy(MnM_Map) |
| 908 |
return |
| 909 |
end subroutine deleteInteractions |
| 910 |
|
| 911 |
|
| 912 |
subroutine getLJfunc(r, myPot, myDeriv) |
| 913 |
|
| 914 |
real(kind=dp), intent(in) :: r |
| 915 |
real(kind=dp), intent(inout) :: myPot, myDeriv |
| 916 |
real(kind=dp) :: ri, ri2, ri6, ri7, ri12, ri13 |
| 917 |
real(kind=dp) :: a, b, c, d, dx |
| 918 |
integer :: j |
| 919 |
|
| 920 |
ri = 1.0_DP / r |
| 921 |
ri2 = ri*ri |
| 922 |
ri6 = ri2*ri2*ri2 |
| 923 |
ri7 = ri6*ri |
| 924 |
ri12 = ri6*ri6 |
| 925 |
ri13 = ri12*ri |
| 926 |
|
| 927 |
myPot = 4.0_DP * (ri12 - ri6) |
| 928 |
myDeriv = 24.0_DP * (ri7 - 2.0_DP * ri13) |
| 929 |
|
| 930 |
return |
| 931 |
end subroutine getLJfunc |
| 932 |
|
| 933 |
subroutine getSoftFunc(r, myPot, myDeriv) |
| 934 |
|
| 935 |
real(kind=dp), intent(in) :: r |
| 936 |
real(kind=dp), intent(inout) :: myPot, myDeriv |
| 937 |
real(kind=dp) :: ri, ri2, ri6, ri7 |
| 938 |
real(kind=dp) :: a, b, c, d, dx |
| 939 |
integer :: j |
| 940 |
|
| 941 |
ri = 1.0_DP / r |
| 942 |
ri2 = ri*ri |
| 943 |
ri6 = ri2*ri2*ri2 |
| 944 |
ri7 = ri6*ri |
| 945 |
myPot = 4.0_DP * (ri6) |
| 946 |
myDeriv = - 24.0_DP * ri7 |
| 947 |
|
| 948 |
return |
| 949 |
end subroutine getSoftFunc |
| 950 |
|
| 951 |
|
| 952 |
|
| 953 |
|
| 954 |
|
| 955 |
|
| 956 |
end module MetalNonMetal |
