! ! CDDL HEADER START ! ! The contents of this file are subject to the terms of the Common Development ! and Distribution License Version 1.0 (the "License"). ! ! You can obtain a copy of the license at ! http://www.opensource.org/licenses/CDDL-1.0. See the License for the ! specific language governing permissions and limitations under the License. ! ! When distributing Covered Code, include this CDDL HEADER in each file and ! include the License file in a prominent location with the name LICENSE.CDDL. ! If applicable, add the following below this CDDL HEADER, with the fields ! enclosed by brackets "[]" replaced with your own identifying information: ! ! Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved. ! ! CDDL HEADER END ! ! ! Copyright (c) 2013, Regents of the University of Minnesota. ! All rights reserved. ! ! Contributors: ! Ryan S. Elliott ! Ellad B. Tadmor ! Valeriu Smirichinski ! Stephen M. Whalen ! !**************************************************************************** !** !** MODULE Glue_Ercolessi_Adams_Al !** !** Ercolessi-Adams pair functional model for Al !** !** Reference: F. Ercolessi and J. B. Adams, Europhys. Lett. 26, 583 (1994). !** http://www.sissa.it/furio/potentials/Al/ !** !** Language: Fortran 2003 !** !** !**************************************************************************** #include "KIM_API_status.h" #define THIS_FILE_NAME __FILE__ #define TRUEFALSE(TRUTH) merge(1,0,(TRUTH)) module Glue_Ercolessi_Adams_Al use, intrinsic :: iso_c_binding use KIM_API_F03 implicit none save private public Compute_Energy_Forces, & model_cutoff, & Destroy ! Below are the definitions and values of all Model parameters integer(c_int), parameter :: cd = c_double ! used for literal constants integer(c_int), parameter :: DIM = 3 ! dimensionality of space integer(c_int), parameter :: speccode = 1 ! internal species code real(c_double), parameter :: model_cutoff = 5.55805441821810_cd ! cutoff radius ! in angstroms real(c_double), parameter :: model_cutsq = model_cutoff**2 !------------------------------------------------------------------------------- ! Below are the definitions and values of all additional model parameters ! ! Recall that the Fortran 2003 format for declaring parameters is as follows: ! integer(c_int), parameter :: npt= 17 integer(c_int), parameter :: nuu= 13 real(c_double), parameter :: rhomin = 0.0_cd ! pair potential data ! real(c_double), parameter :: x(npt) = (/ .202111069753385E+01_cd, & .227374953472558E+01_cd, & .252638837191732E+01_cd, & .277902720910905E+01_cd, & .303166604630078E+01_cd, & .328430488349251E+01_cd, & .353694372068424E+01_cd, & .378958255787597E+01_cd, & .404222139506771E+01_cd, & .429486023225944E+01_cd, & .454749906945117E+01_cd, & .480013790664290E+01_cd, & .505277674383463E+01_cd, & .530541558102636E+01_cd, & .555805441821810E+01_cd, & .555807968210182E+01_cd, & .555810494598553E+01_cd /) real(c_double), parameter :: yv2(npt) = (/ .196016472197158E+01_cd, & .682724240745344E+00_cd, & .147370824539188E+00_cd, & -.188188235860390E-01_cd, & -.576011902692490E-01_cd, & -.519846499644276E-01_cd, & -.376352484845919E-01_cd, & -.373737879689433E-01_cd, & -.531351030124350E-01_cd, & -.632864983555742E-01_cd, & -.548103623840369E-01_cd, & -.372889232343935E-01_cd, & -.188876517630154E-01_cd, & -.585239362533525E-02_cd, & .000000000000000E+00_cd, & .000000000000000E+00_cd, & .000000000000000E+00_cd /) real(c_double), parameter :: Bv2(npt) = (/ -.702739315585347E+01_cd, & -.333140549270729E+01_cd, & -.117329394261502E+01_cd, & -.306003283486901E+00_cd, & -.366656699104026E-01_cd, & .588330899204400E-01_cd, & .384220572312032E-01_cd, & -.390223173707191E-01_cd, & -.663882722510521E-01_cd, & -.312918894386669E-02_cd, & .590118945294245E-01_cd, & .757939459148246E-01_cd, & .643822548468606E-01_cd, & .399750987463792E-01_cd, & .177103852679117E-05_cd, & -.590423369301474E-06_cd, & .590654950414731E-06_cd /) real(c_double), parameter :: Cv2(npt) = (/ .877545959718548E+01_cd, & .585407125495837E+01_cd, & .268820820643116E+01_cd, & .744718689404422E+00_cd, & .321378734769888E+00_cd, & .566263292669091E-01_cd, & -.137417679148505E+00_cd, & -.169124163201523E+00_cd, & .608037039066423E-01_cd, & .189589640245655E+00_cd, & .563784150384640E-01_cd, & .100486298765028E-01_cd, & -.552186092621482E-01_cd, & -.413902746758285E-01_cd, & -.116832934994489E+00_cd, & .233610871054729E-01_cd, & .233885865725971E-01_cd /) real(c_double), parameter :: Dv2(npt) = (/ -.385449887634130E+01_cd, & -.417706040200591E+01_cd, & -.256425277368288E+01_cd, & -.558557503589276E+00_cd, & -.349316054551627E+00_cd, & -.256022933201611E+00_cd, & -.418337423301704E-01_cd, & .303368330939646E+00_cd, & .169921006301015E+00_cd, & -.175759761362548E+00_cd, & -.611278214082881E-01_cd, & -.861140219824535E-01_cd, & .182451950513387E-01_cd, & -.995395392057973E-01_cd, & .184972909229936E+04_cd, & .362829766922787E+00_cd, & .362829766922787E+00_cd /) ! electron density data ! real(c_double), parameter :: yrh(npt) = (/ .865674623712589E-01_cd, & .925214702944478E-01_cd, & .862003123832002E-01_cd, & .762736292751052E-01_cd, & .606481841271735E-01_cd, & .466030959588197E-01_cd, & .338740138848363E-01_cd, & .232572661705343E-01_cd, & .109046405489829E-01_cd, & .524910605677597E-02_cd, & .391702419142291E-02_cd, & .308277776293383E-02_cd, & .250214745349505E-02_cd, & .147220513798186E-02_cd, & .000000000000000E+00_cd, & .000000000000000E+00_cd, & .000000000000000E+00_cd /) real(c_double), parameter :: Brh(npt) = (/ .608555214104682E-01_cd, & -.800158928716306E-02_cd, & -.332089451111092E-01_cd, & -.521001991705069E-01_cd, & -.618130637429111E-01_cd, & -.529750064268036E-01_cd, & -.442210477548108E-01_cd, & -.473645664984640E-01_cd, & -.390741582571631E-01_cd, & -.101795580610560E-01_cd, & -.318316981110289E-02_cd, & -.281217210746153E-02_cd, & -.236932031483360E-02_cd, & -.683554708271547E-02_cd, & -.638718204858808E-06_cd, & .212925486831149E-06_cd, & -.212983742465787E-06_cd /) real(c_double), parameter :: Crh(npt) = (/ -.170233687052940E+00_cd, & -.102317878901959E+00_cd, & .254162872544396E-02_cd, & -.773173610292656E-01_cd, & .388717099948882E-01_cd, & -.388873819867093E-02_cd, & .385388290924526E-01_cd, & -.509815666327127E-01_cd, & .837968231208082E-01_cd, & .305743500420042E-01_cd, & -.288110886134041E-02_cd, & .434959924771674E-02_cd, & -.259669459714693E-02_cd, & -.150816117849093E-01_cd, & .421356801161513E-01_cd, & -.842575249165724E-02_cd, & -.843267014952237E-02_cd /) real(c_double), parameter :: Drh(npt) = (/ .896085612514625E-01_cd, & .138352319847830E+00_cd, & -.105366473134009E+00_cd, & .153300619856764E+00_cd, & -.564184148788224E-01_cd, & .559792096400504E-01_cd, & -.118113795329664E+00_cd, & .177827488509794E+00_cd, & -.702220789044304E-01_cd, & -.441413511810337E-01_cd, & .954024354744484E-02_cd, & -.916498550800407E-02_cd, & -.164726813535368E-01_cd, & .754928689733184E-01_cd, & -.667110847110954E+03_cd, & -.912720300911022E-01_cd, & -.912720300911022E-01_cd /) ! Embedding function data ! real(c_double), parameter :: xuu(nuu) = (/ .000000000000000E+00_cd, & .100000000000000E+00_cd, & .200000000000000E+00_cd, & .300000000000000E+00_cd, & .400000000000000E+00_cd, & .500000000000000E+00_cd, & .600000000000000E+00_cd, & .700000000000000E+00_cd, & .800000000000000E+00_cd, & .900000000000000E+00_cd, & .100000000000000E+01_cd, & .110000000000000E+01_cd, & .120000000000000E+01_cd /) real(c_double), parameter :: yuu(nuu) = (/ .000000000000000E+00_cd, & -.113953324143752E+01_cd, & -.145709859805864E+01_cd, & -.174913308002738E+01_cd, & -.202960322136630E+01_cd, & -.225202324967546E+01_cd, & -.242723053979436E+01_cd, & -.255171976467357E+01_cd, & -.260521638832322E+01_cd, & -.264397894381693E+01_cd, & -.265707884842034E+01_cd, & -.264564149400021E+01_cd, & -.260870604452106E+01_cd /) real(c_double), parameter :: Buu(nuu) = (/ -.183757286015853E+02_cd, & -.574233124410516E+01_cd, & -.236790436375322E+01_cd, & -.307404645857774E+01_cd, & -.251104850116555E+01_cd, & -.196846462620234E+01_cd, & -.154391254686695E+01_cd, & -.846780636273251E+00_cd, & -.408540363905760E+00_cd, & -.286833282404628E+00_cd, & -.309389414590161E-06_cd, & .236958014464143E+00_cd, & .503352368511243E+00_cd /) real(c_double), parameter :: Cuu(nuu) = (/ .830779120415016E+02_cd, & .432560615333001E+02_cd, & -.951179272978074E+01_cd, & .245037178153561E+01_cd, & .317960779258630E+01_cd, & .224623095704576E+01_cd, & .199928983630817E+01_cd, & .497202926962879E+01_cd, & -.589626545953876E+00_cd, & .180669736096520E+01_cd, & .106163236918694E+01_cd, & .130795086934864E+01_cd, & .135599267112235E+01_cd /) real(c_double), parameter :: Duu(nuu) = (/ -.132739501694005E+03_cd, & -.175892847543603E+03_cd, & .398738817043878E+02_cd, & .243078670350231E+01_cd, & -.311125611846847E+01_cd, & -.823137069125319E+00_cd, & .990913144440207E+01_cd, & -.185388527186089E+02_cd, & .798774635639692E+01_cd, & -.248354997259420E+01_cd, & .821061667205675E+00_cd, & .160139339245701E+00_cd, & .160139339245701E+00_cd /) contains !------------------------------------------------------------------------------- ! ! Calculate pair potential phi(r) ! !------------------------------------------------------------------------------- subroutine calc_phi(r,phi,irlast) implicit none !-- Transferred variables real(c_double), intent(in) :: r real(c_double), intent(out) :: phi integer(c_int), intent(inout) :: irlast !-- Local variables integer(c_int) i real(c_double) dx if (r .gt. model_cutoff) then ! Argument exceeds cutoff radius phi = 0.0_cd else i = seval_i(npt,r,x,irlast) dx = r - x(i) phi = yv2(i) + dx*(Bv2(i) + dx*(Cv2(i) + dx*Dv2(i))) endif end subroutine calc_phi !------------------------------------------------------------------------------- ! ! Calculate pair potential phi(r) and its derivative dphi(r) ! !------------------------------------------------------------------------------- subroutine calc_phi_dphi(r,phi,dphi,irlast) implicit none !-- Transferred variables real(c_double), intent(in) :: r real(c_double), intent(out) :: phi,dphi integer(c_int), intent(inout) :: irlast !-- Local variables integer(c_int) i real(c_double) dx if (r .gt. model_cutoff) then ! Argument exceeds cutoff radius phi = 0.0_cd dphi = 0.0_cd else i = seval_i(npt,r,x,irlast) dx = r - x(i) phi = yv2(i) + dx*(Bv2(i) + dx*(Cv2(i) + dx*Dv2(i))) dphi = Bv2(i) + dx*(2.0_cd*Cv2(i) + 3.0_cd*dx*Dv2(i)) endif end subroutine calc_phi_dphi !------------------------------------------------------------------------------- ! ! Calculate electron density g(r) ! !------------------------------------------------------------------------------- subroutine calc_g(r,g,irlast) implicit none !-- Transferred variables real(c_double), intent(in) :: r real(c_double), intent(out) :: g integer(c_int), intent(inout) :: irlast !-- Local variables integer(c_int) i real(c_double) dx if (r .gt. model_cutoff) then ! Argument exceeds cutoff radius g = 0.0_cd else i = seval_i(npt,r,x,irlast) dx = r - x(i) g = yrh(i) + dx*(Brh(i) + dx*(Crh(i) + dx*Drh(i))) endif end subroutine calc_g !------------------------------------------------------------------------------- ! ! Calculate electron density derivative dg(r) ! !------------------------------------------------------------------------------- subroutine calc_dg(r,dg,irlast) implicit none !-- Transferred variables real(c_double), intent(in) :: r real(c_double), intent(out) :: dg integer(c_int), intent(inout) :: irlast !-- Local variables integer(c_int) i real(c_double) dx if (r .gt. model_cutoff) then ! Argument exceeds cutoff radius dg = 0.0_cd else i = seval_i(npt,r,x,irlast) dx = r - x(i) dg = Brh(i) + dx*(2.0_cd*Crh(i) + 3.0_cd*dx*Drh(i)) endif end subroutine calc_dg !------------------------------------------------------------------------------- ! ! Calculate embedding function U(rho) ! !------------------------------------------------------------------------------- subroutine calc_U(rho,U,ielast) implicit none !-- Transferred variables real(c_double), intent(in) :: rho real(c_double), intent(out) :: U integer(c_int), intent(inout) :: ielast !-- Local variables integer(c_int) i real(c_double) dx if (rho .le. rhomin) then ! Argument less than the minimum stored value U = 0.0_cd else i = seval_i(nuu,rho,xuu,ielast) dx = rho - xuu(i) U = yuu(i) + dx*(Buu(i) + dx*(Cuu(i) + dx*Duu(i))) endif end subroutine calc_U !------------------------------------------------------------------------------- ! ! Calculate embedding function U(rho) and first derivative dU(rho) ! !------------------------------------------------------------------------------- subroutine calc_U_dU(rho,U,dU,ielast) implicit none !-- Transferred variables real(c_double), intent(in) :: rho real(c_double), intent(out) :: U,dU integer(c_int), intent(inout) :: ielast !-- Local variables integer(c_int) i real(c_double) dx if (rho .le. rhomin) then ! Argument less than the minimum stored value U = 0.0_cd dU = 0.0_cd else i = seval_i(nuu,rho,xuu,ielast) dx = rho - xuu(i) U = yuu(i) + dx*(Buu(i) + dx*(Cuu(i) + dx*Duu(i))) dU = Buu(i) + dx*(2.0_cd*Cuu(i) + 3.0_cd*dx*Duu(i)) endif end subroutine calc_U_dU !------------------------------------------------------------------------------- ! ! This function performs a binary search to find the index i ! for evaluating the cubic spline function ! ! seval = y(i) + B(i)*(u-x(i)) + C(i)*(u-x(i))**2 + D(i)*(u-x(i))**3 ! ! where x(i) .lt. u .lt. x(i+1), using horner's rule ! ! if u .lt. x(1) then i = 1 is used. ! if u .ge. x(n) then i = n is used. ! ! input.. ! ! n = the number of data points ! u = the abscissa at which the spline is to be evaluated ! x = the array of data abscissas ! i = current value of i ! ! if u is not in the same interval as the previous call, then a ! binary search is performed to determine the proper interval. ! !------------------------------------------------------------------------------- integer(c_int) function seval_i(n, u, x, i) implicit none !--Transferred variables integer(c_int), intent(in) :: n real(c_double), intent(in) :: u, x(n) integer(c_int), intent(inout) :: i !--Local variables integer(c_int) j, k if ( i .ge. n ) i = 1 if ( u .lt. x(i) ) go to 10 if ( u .le. x(i+1) ) go to 30 ! binary search ! 10 i = 1 j = n+1 20 k = (i+j)/2 if ( u .lt. x(k) ) j = k if ( u .ge. x(k) ) i = k if ( j .gt. i+1 ) go to 20 ! got i, return ! 30 seval_i = i return end function seval_i !------------------------------------------------------------------------------- ! ! Compute energy and forces on atoms from the positions. ! !------------------------------------------------------------------------------- integer(c_int) function Compute_Energy_Forces(pkim) bind(c) implicit none !-- Transferred variables type(c_ptr), intent(in) :: pkim !-- Local variables real(c_double) :: Rij(DIM) real(c_double) :: r,Rsqij,phi,dphi,g,dg,dU,U,dphieff = 0.0_cd real(c_double) :: dphii,dUi,Ei,dphij,dUj,Ej integer(c_int) :: i,j,jj,numnei,comp_force,comp_enepot,comp_virial,comp_energy real(c_double), allocatable :: rho(:),derU(:) character(len=80) :: error_message !-- KIM variables integer(c_int), pointer :: N; type(c_ptr) :: pN real(c_double), pointer :: energy; type(c_ptr) :: penergy real(c_double), pointer :: coor(:,:); type(c_ptr) :: pcoor real(c_double), pointer :: force(:,:); type(c_ptr) :: pforce real(c_double), pointer :: enepot(:); type(c_ptr) :: penepot real(c_double), pointer :: boxSideLengths(:); type(c_ptr) :: pboxSideLengths real(c_double), pointer :: Rij_list(:,:); type(c_ptr) :: pRij_list integer(c_int), pointer :: numContrib; type(c_ptr) :: pnumContrib integer(c_int), pointer :: nei1atom(:); type(c_ptr) :: pnei1atom integer(c_int), pointer :: particleSpecies(:);type(c_ptr) :: pparticleSpecies real(c_double), pointer :: virial(:); type(c_ptr) :: pvirial character(len=KIM_KEY_STRING_LENGTH) NBC_Method integer(c_int), pointer :: irlast; type(c_ptr) :: pirlast integer(c_int), pointer :: ielast; type(c_ptr) :: pielast integer(c_int) IterOrLoca integer(c_int) HalfOrFull integer(c_int) NBC integer(c_int) numberContrib integer(c_int) idum integer(c_int) atom_ret numberContrib = 0 ! initialize ! Determine neighbor list boundary condition (NBC) ! and half versus full mode: ! ***************************** ! * HalfOrFull = 1 -- Half ! * = 2 -- Full ! ***************************** ! ! Compute_Energy_Forces = kim_api_get_nbc_method(pkim, NBC_Method) if (Compute_Energy_Forces.lt.KIM_STATUS_OK) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "kim_api_get_nbc_method", Compute_Energy_Forces) return endif if (index(NBC_Method,"NEIGH_RVEC_H").eq.1) then NBC = 0 HalfOrFull = 1 elseif (index(NBC_Method,"NEIGH_PURE_H").eq.1) then NBC = 1 HalfOrFull = 1 elseif (index(NBC_Method,"NEIGH_RVEC_F").eq.1) then NBC = 0 HalfOrFull = 2 elseif (index(NBC_Method,"NEIGH_PURE_F").eq.1) then NBC = 1 HalfOrFull = 2 elseif (index(NBC_Method,"MI_OPBC_H").eq.1) then NBC = 2 HalfOrFull = 1 elseif (index(NBC_Method,"MI_OPBC_F").eq.1) then NBC = 2 HalfOrFull = 2 elseif (index(NBC_Method,"CLUSTER").eq.1) then NBC = 3 HalfOrFull = 1 else Compute_Energy_Forces = KIM_STATUS_FAIL idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "Unknown NBC method", Compute_Energy_Forces) return endif ! Determine neighbor list handling mode ! if (NBC.ne.3) then !***************************** !* IterOrLoca = 1 -- Iterator !* = 2 -- Locator !***************************** IterOrLoca = kim_api_get_neigh_mode(pkim, Compute_Energy_Forces) if (Compute_Energy_Forces.lt.KIM_STATUS_OK) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "kim_api_get_neigh_mode", & Compute_Energy_Forces) return endif if (IterOrLoca.ne.1 .and. IterOrLoca.ne.2) then Compute_Energy_Forces = KIM_STATUS_FAIL write(error_message,'(a,i1)') & 'Unsupported IterOrLoca mode = ',IterOrLoca idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & error_message, Compute_Energy_Forces) return endif else IterOrLoca = 2 ! for CLUSTER NBC endif ! Check to see if we have been asked to compute the forces, energyperatom, ! energy and virial ! call kim_api_getm_compute(pkim, Compute_Energy_Forces, & "energy", comp_energy, 1, & "forces", comp_force, 1, & "particleEnergy", comp_enepot, 1, & "virial", comp_virial, 1) if (Compute_Energy_Forces.lt.KIM_STATUS_OK) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "kim_api_getm_compute", Compute_Energy_Forces) return endif ! Unpack data from KIM object ! call kim_api_getm_data(pkim, Compute_Energy_Forces, & "numberOfParticles", pN, 1, & "particleSpecies", pparticleSpecies,1, & "coordinates", pcoor, 1, & "numberContributingParticles", pnumContrib, TRUEFALSE(HalfOrFull.eq.1), & "boxSideLengths", pboxSideLengths, TRUEFALSE(NBC.eq.2), & "energy", penergy, TRUEFALSE(comp_energy.eq.1), & "forces", pforce, TRUEFALSE(comp_force.eq.1), & "particleEnergy", penepot, TRUEFALSE(comp_enepot.eq.1), & "virial", pvirial, TRUEFALSE(comp_virial.eq.1), & "PARAM_FIXED_irlast", pirlast, 1, & "PARAM_FIXED_ielast", pielast, 1 & ) if (Compute_Energy_Forces.lt.KIM_STATUS_OK) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "kim_api_getm_data", Compute_Energy_Forces) return endif call c_f_pointer(pN, N) call c_f_pointer(pparticleSpecies, particleSpecies, [N]) call c_f_pointer(pcoor, coor, [DIM,N]) if (HalfOrFull.eq.1) call c_f_pointer(pnumContrib, numContrib) if (NBC.eq.2) call c_f_pointer(pboxSideLengths, boxSideLengths, [DIM]) if (comp_energy.eq.1) call c_f_pointer(penergy, energy) if (comp_force.eq.1) call c_f_pointer(pforce, force, [DIM,N]) if (comp_enepot.eq.1) call c_f_pointer(penepot, enepot, [N]) if (comp_virial.eq.1) call c_f_pointer(pvirial, virial, [6]) call c_f_pointer(pirlast, irlast) call c_f_pointer(pielast, ielast) if (HalfOrFull.eq.1) then if (NBC.ne.3) then ! non-CLUSTER cases numberContrib = numContrib else ! CLUSTER cases numberContrib = N endif endif ! Check to be sure that the atom types are correct ! Compute_Energy_Forces = KIM_STATUS_FAIL ! assume an error do i = 1,N if (particleSpecies(i).ne.speccode) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "Unexpected species detected", & Compute_Energy_Forces) return endif enddo Compute_Energy_Forces = KIM_STATUS_OK ! everything is ok ! Initialize potential energies, forces, virial term, electron density ! ! Note: that the variable `enepot' does not need to be initialized ! because it's initial value is set during the embedding energy ! calculation. ! if (comp_energy.eq.1) energy = 0.0_cd if (comp_force.eq.1) force = 0.0_cd if (comp_virial.eq.1) virial = 0.0_cd allocate( rho(N) ) ! pair functional electron density rho = 0.0_cd ! EAM embedded energy deriv if (comp_force.eq.1.or.comp_virial.eq.1) allocate( derU(N) ) ! Initialize neighbor handling for CLUSTER NBC ! if (NBC.eq.3) then allocate( nei1atom(N) ) endif ! ! Compute energy and forces ! ! Reset iterator if one is being used ! if (IterOrLoca.eq.1) then Compute_Energy_Forces = kim_api_get_neigh(pkim,0,0,atom_ret,numnei, & pnei1atom,pRij_list) if (Compute_Energy_Forces.lt.KIM_STATUS_OK) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "kim_api_get_neigh", Compute_Energy_Forces) return endif endif ! Loop over particles in the neighbor list a first time, ! to compute electron density (=coordination) ! i = 0 do ! Set up neighbor list for next atom for all NBC methods ! call get_current_atom_neighbors(IterOrLoca,NBC,N,pkim,i,numnei,nei1atom, & Rij_list,Compute_Energy_Forces) ! atom counter incremented past end of list if (Compute_Energy_Forces.eq.KIM_STATUS_NEIGH_ITER_PAST_END) exit if (Compute_Energy_Forces.lt.KIM_STATUS_OK) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "get_current_atom_neighbors", & Compute_Energy_Forces) return endif ! Loop over the neighbors of atom i ! do jj = 1, numnei j = nei1atom(jj) ! get neighbor ID ! compute relative position vector ! if (NBC.ne.0) then ! all methods except NEIGH_RVEC Rij(:) = coor(:,j) - coor(:,i) ! distance vector between i j else Rij(:) = Rij_list(:,jj) endif ! apply periodic boundary conditions if required ! if (NBC.eq.2) then where ( abs(Rij) .gt. 0.5_cd*boxSideLengths ) ! periodic boundary conditions Rij = Rij - sign(boxSideLengths,Rij) ! applied where needed. end where endif ! compute contribution to electron density ! Rsqij = dot_product(Rij,Rij) ! compute square distance if ( Rsqij .lt. model_cutsq ) then ! particles are interacting? r = sqrt(Rsqij) ! compute distance call calc_g(r,g,irlast) ! compute electron density rho(i) = rho(i) + g ! accumulate electron density if ((HalfOrFull.eq.1) .and. & (j .le. numberContrib)) & ! HALF mode rho(j) = rho(j) + g ! (add contrib to j) endif enddo ! loop on jj enddo ! infinite do loop (terminated by exit statements above) ! Now that we know the electron densities, calculate embedding part of energy ! U and its derivative U' (derU) ! do i = 1,N if (comp_force.eq.1.or.comp_virial.eq.1) then call calc_U_dU(rho(i),U,dU,ielast) ! compute embedding energy ! and its derivative derU(i) = dU ! store dU for later use else call calc_U(rho(i),U,ielast) ! compute just embedding energy endif ! accumulate the embedding energy contribution ! ! Assuming U(rho=0) = 0.0_cd ! if (comp_enepot.eq.1) then ! accumulate embedding energy contribution enepot(i) = U endif if (comp_energy.eq.1) then energy = energy + U endif if ((HalfOrFull.eq.1) .and. (i .gt. numberContrib)) exit enddo ! Loop over particles in the neighbor list a second time, to compute ! the forces and complete energy calculation ! ! Reset iterator if one is being used ! if (IterOrLoca.eq.1) then Compute_Energy_Forces = kim_api_get_neigh(pkim,0,0,atom_ret,numnei, & pnei1atom,pRij_list) if (Compute_Energy_Forces.lt.KIM_STATUS_OK) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "kim_api_get_neigh", Compute_Energy_Forces) return endif endif i = 0 do ! Set up neighbor list for next atom for all NBC methods ! call get_current_atom_neighbors(IterOrLoca,NBC,N,pkim,i,numnei,nei1atom, & Rij_list,Compute_Energy_Forces) ! atom counter incremented past end of list if (Compute_Energy_Forces.eq.KIM_STATUS_NEIGH_ITER_PAST_END) exit if (Compute_Energy_Forces.lt.KIM_STATUS_OK) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "get_current_atom_neighbors", & Compute_Energy_Forces) return endif ! Loop over the neighbors of atom i ! do jj = 1, numnei j = nei1atom(jj) ! get neighbor ID ! compute relative position vector ! if (NBC.ne.0) then ! all methods except NEIGH_RVEC Rij(:) = coor(:,j) - coor(:,i) ! distance vector between i j else Rij(:) = Rij_list(:,jj) endif ! apply periodic boundary conditions if required ! if (NBC.eq.2) then where ( abs(Rij) .gt. 0.5_cd*boxSideLengths ) ! periodic boundary conditions Rij = Rij - sign(boxSideLengths,Rij) ! applied where needed. end where ! endif ! compute energy and forces ! Rsqij = dot_product(Rij,Rij) ! compute square distance if ( Rsqij .lt. model_cutsq ) then ! particles are interacting? r = sqrt(Rsqij) ! compute distance if (comp_force.eq.1.or.comp_virial.eq.1) then call calc_phi_dphi(r,phi,dphi,irlast) ! compute pair potential ! and it derivative call calc_dg(r,dg,irlast) ! compute elect dens first deriv if ((HalfOrFull.eq.1) .and. & (j .le. numberContrib)) then ! HALF mode dphii = 0.5_cd*dphi dphij = 0.5_cd*dphi dUi = derU(i)*dg dUj = derU(j)*dg else ! FULL mode dphii = 0.5_cd*dphi dphij = 0.0_cd dUi = derU(i)*dg dUj = 0.0_cd endif dphieff = dphii + dphij + dUi + dUj else call calc_phi(r,phi,irlast) ! compute just pair potential endif if ((HalfOrFull.eq.1) .and. & (j .le. numberContrib)) then ! HALF mode Ei = 0.5_cd*phi Ej = 0.5_cd*phi else ! FULL mode Ei = 0.5_cd*phi Ej = 0.0_cd endif ! contribution to energy ! if (comp_enepot.eq.1) then enepot(i) = enepot(i) + Ei ! accumulate energy Ei enepot(j) = enepot(j) + Ej ! accumulate energy Ej endif if (comp_energy.eq.1) then energy = energy + Ei ! accumulate energy energy = energy + Ej ! accumulate energy endif ! contribution to virial tensor ! if (comp_virial.eq.1) then virial(1) = virial(1) + Rij(1)*Rij(1)*dphieff/r virial(2) = virial(2) + Rij(2)*Rij(2)*dphieff/r virial(3) = virial(3) + Rij(3)*Rij(3)*dphieff/r virial(4) = virial(4) + Rij(2)*Rij(3)*dphieff/r virial(5) = virial(5) + Rij(1)*Rij(3)*dphieff/r virial(6) = virial(6) + Rij(1)*Rij(2)*dphieff/r endif ! contribution to forces ! if (comp_force.eq.1) then ! Ei contribution force(:,i) = force(:,i) + dphieff*Rij/r ! accumulate force on atom i force(:,j) = force(:,j) - dphieff*Rij/r ! accumulate force on atom j endif endif enddo ! loop on jj enddo ! infinite do loop (terminated by exit statements above) ! Free temporary storage ! if (NBC.eq.3) deallocate( nei1atom ) deallocate( rho ) if (comp_force.eq.1.or.comp_virial.eq.1) deallocate( derU ) ! Everything is great ! Compute_Energy_Forces = KIM_STATUS_OK return end function Compute_Energy_Forces !------------------------------------------------------------------------------- ! ! Get list of neighbors for current atom using all NBC methods ! !------------------------------------------------------------------------------- subroutine get_current_atom_neighbors(IterOrLoca,NBC,N,pkim, & atom,numnei,nei1atom,Rij_list,ier) implicit none !-- Transferred variables integer(c_int), intent(in) :: IterOrLoca integer(c_int), intent(in) :: NBC integer(c_int), intent(in) :: N type(c_ptr), intent(in) :: pkim integer(c_int), intent(inout) :: atom integer(c_int), intent(out) :: numnei integer(c_int), intent(out) :: ier integer(c_int), pointer, intent(inout) :: nei1atom(:); type(c_ptr) :: pnei1atom real(c_double), pointer, intent(inout) :: Rij_list(:,:);type(c_ptr) :: pRij_list !-- Local variables integer(c_int) atom_ret, jj integer(c_int) idum ! Set up neighbor list for next atom for all NBC methods ! if (IterOrLoca.eq.1) then ! ITERATOR mode ier = kim_api_get_neigh(pkim,0,1,atom_ret,numnei,pnei1atom,pRij_list) if (ier.eq.KIM_STATUS_NEIGH_ITER_PAST_END) then ! past end of the list, terminate loop in return ! calling routine endif if (ier.lt.KIM_STATUS_OK) then ! some sort of problem, exit idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "kim_api_get_neigh", ier) return endif atom = atom_ret call c_f_pointer(pnei1atom, nei1atom, [numnei]) if (NBC.eq.0) call c_f_pointer(pRij_list, Rij_list, [DIM,numnei]) else ! LOCATOR mode atom = atom + 1 if (atom.gt.N) then ! incremented past end of list, ier = KIM_STATUS_NEIGH_ITER_PAST_END ! terminate loop in calling routine return endif if (NBC.eq.3) then ! CLUSTER NBC method numnei = N - atom ! number of neighbors in list atom+1, ..., N nei1atom(1:numnei) = (/ (atom+jj, jj = 1,numnei) /) ier = KIM_STATUS_OK else ier = kim_api_get_neigh(pkim,1,atom,atom_ret,numnei,pnei1atom,pRij_list) if (ier.ne.KIM_STATUS_OK) then ! some sort of problem, exit idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "kim_api_get_neigh", ier) ier = KIM_STATUS_FAIL return endif call c_f_pointer(pnei1atom, nei1atom, [numnei]) if (NBC.eq.0) call c_f_pointer(pRij_list, Rij_list, [DIM,numnei]) endif endif return end subroutine get_current_atom_neighbors !------------------------------------------------------------------------------- ! ! Model destroy routine ! !------------------------------------------------------------------------------- integer(c_int) function Destroy(pkim) bind(c) implicit none !-- Transferred variables type(c_ptr), intent(in) :: pkim !-- Local variables integer(c_int) idum !-- KIM variables integer(c_int), pointer :: irlast; type(c_ptr) :: pirlast integer(c_int), pointer :: ielast; type(c_ptr) :: pielast ! get irlast and ielast from KIM object and free memory call kim_api_getm_data(pkim, Destroy, & "PARAM_FIXED_irlast", pirlast, 1, & "PARAM_FIXED_ielast", pielast, 1 & ) if (Destroy.lt.KIM_STATUS_OK) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "kim_api_getm_data", Destroy); return endif call c_f_pointer(pirlast, irlast) call c_f_pointer(pielast, ielast) deallocate( irlast ) deallocate( ielast ) Destroy = KIM_STATUS_OK return end function Destroy end module Glue_Ercolessi_Adams_Al !------------------------------------------------------------------------------- ! ! Model initialization routine (REQUIRED) ! !------------------------------------------------------------------------------- integer(c_int) function ErcolessiAdams_init(pkim) bind(c) use, intrinsic :: iso_c_binding use Glue_Ercolessi_Adams_Al use KIM_API_F03 implicit none !-- Transferred variables type(c_ptr), intent(in) :: pkim !-- Local variables integer(c_int), parameter :: one=1 integer(c_int) ier, idum !-- KIM variables real(c_double), pointer :: cutoff; type(c_ptr) :: pcutoff integer(c_int), pointer :: irlast integer(c_int), pointer :: ielast ! store function pointers in KIM object call kim_api_setm_method(pkim, ier, & "compute", one, c_funloc(Compute_Energy_Forces), 1, & "destroy", one, c_funloc(Destroy), 1) if (ier.lt.KIM_STATUS_OK) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "kim_api_setm_method", ier) goto 42 endif ! store model cutoff in KIM object pcutoff = kim_api_get_data(pkim,"cutoff",ier) if (ier.lt.KIM_STATUS_OK) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "kim_api_get_data", ier) goto 42 endif call c_f_pointer(pcutoff, cutoff) cutoff = model_cutoff ! Allocate memory for parameters ! ! (irlast is the last entry into the pair potential and electron density ! spline tables. It is stored to speed calculations since the next value ! of r is likely close to the last one.) ! ! (ielast is the last entry into the embedding function spline table. ! It is stored to speed calculations since the next value of rho is ! likely close to the last one.) ! allocate( irlast ) allocate( ielast ) ! store irlast and ielast in KIM object call kim_api_setm_data(pkim, ier, & "PARAM_FIXED_irlast", one, c_loc(irlast), 1, & "PARAM_FIXED_ielast", one, c_loc(ielast), 1) if (ier.lt.KIM_STATUS_OK) then idum = kim_api_report_error(__LINE__, THIS_FILE_NAME, & "kim_api_setm_data_f", ier); goto 42 endif ! Initialize irlast = 1 ielast = 1 ier = KIM_STATUS_OK 42 continue ErcolessiAdams_init = ier return end function ErcolessiAdams_init