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Edits to support lanl31 params
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Co-Authored-By: cnegre <christianfannegre@gmail.com>

o Edits to properly account for R0 parameter in Cawkwell & Perriot
 - https://doi.org/10.1063/1.5063385
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@mewall @cnegre
mewall authored and cnegre committed Aug 9, 2023
1 parent 09d11dc commit 72c8916
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Showing 2 changed files with 11 additions and 15 deletions.
21 changes: 9 additions & 12 deletions src/latte_mods/ppot_latte_mod.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -168,7 +168,7 @@ subroutine get_PairPot_contrib_int(coords,lattice_vectors,nnIx,nnIy,&
real(dp) :: POLYNOM, PotCoef(16), R1, RCUT
real(dp) :: RCUT2, RXb, RYb, RZb
real(dp) :: Ra(3), Rb(3), UNIVPHI, VIRCUT
real(dp) :: VIRUNIV, dR2, dr, rab(3)
real(dp) :: VIRUNIV, dR2, dr, rab(3), X
real(dp), allocatable, intent(inout) :: PairForces(:,:)
real(dp), intent(in) :: coords(:,:), lattice_vectors(:,:)
real(dp), intent(inout) :: ERep
Expand Down Expand Up @@ -196,7 +196,7 @@ subroutine get_PairPot_contrib_int(coords,lattice_vectors,nnIx,nnIy,&
Lz = lattice_vectors(3,3)

!$omp parallel do default(none) private(i) &
!$omp private(FCUT,Ra,Rb,RXb,RYb,RZb,Rab,dR,dR2,DC) &
!$omp private(FCUT,Ra,Rb,RXb,RYb,RZb,Rab,dR,X,dR2,DC) &
!$omp private(POLYNOM,PHI,DPOLYNOM,DPHI,EXPTMP,FTMP,FUNIV,MYR) &
!$omp private(FORCE,j,jj,ii,nni) &
!$omp private(PotCoef,R1,RCUT,RCUT2,nr_shift_X,nr_shift_Y,nr_shift_Z) &
Expand Down Expand Up @@ -226,10 +226,7 @@ subroutine get_PairPot_contrib_int(coords,lattice_vectors,nnIx,nnIy,&
Rb(2) = coords(2,j)
Rb(3) = coords(3,j)

! Rb(1) = Rb(1) + nnIx(nni,i)*Lx; ! Shifts for PBC
! Rb(2) = Rb(2) + nnIy(nni,i)*Ly;
! Rb(3) = Rb(3) + nnIz(nni,i)*Lz;

! ***NOTE: The following is only valid for orthogonal unit cells

rab(1) = modulo((Rb(1) - Ra(1) + Lx/2.0_dp),Lx) - Lx/2.0_dp
rab(2) = modulo((Rb(2) - Ra(2) + Ly/2.0_dp),Ly) - Ly/2.0_dp
Expand All @@ -239,21 +236,21 @@ subroutine get_PairPot_contrib_int(coords,lattice_vectors,nnIx,nnIy,&
dR2 = Rab(1)*Rab(1) + Rab(2)*Rab(2) + Rab(3)*Rab(3)
dR = sqrt(dR2)


if (dR < RCUT)then

DC = Rab/dR;

if (dR < R1)then
X = dR - PotCoef(6)

POLYNOM = dR*(PotCoef(2) + dR*(PotCoef(3) + dR*(PotCoef(4) + dR*PotCoef(5))));
POLYNOM = X*(PotCoef(2) + X*(PotCoef(3) + X*(PotCoef(4) + X*PotCoef(5))));
PHI = PotCoef(1)*exp(POLYNOM);
DPOLYNOM = PotCoef(2) + dR*(2*PotCoef(3) + dR*(3*PotCoef(4) + 4*PotCoef(5)*dR));
DPOLYNOM = PotCoef(2) + X*(2*PotCoef(3) + X*(3*PotCoef(4) + 4*PotCoef(5)*X));
DPHI = -DC*PHI*DPOLYNOM;
EXPTMP = PotCoef(6)*exp( PotCoef(7)*(dR - PotCoef(8)) );

UNIVPHI = UNIVPHI + PHI + EXPTMP;
FTMP = DC*PotCoef(7)*EXPTMP;
FUNIV = FUNIV - DPHI + FTMP;
UNIVPHI = UNIVPHI + PHI;
FUNIV = FUNIV - DPHI;

else

Expand Down
5 changes: 2 additions & 3 deletions src/latte_mods/tbparams_latte_mod.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -420,18 +420,17 @@ subroutine load_PairPotTBparams(parampath,splist,ppot,verbose)

do i=1,nsp
do j=1,nsp
! do PPID = 1:10
PotCoef = ppot(i,j)%potparams(:)

R1 = PotCoef(9);
R1 = PotCoef(9) - PotCoef(6);

RCUT = PotCoef(10);

R1SQ = R1*R1;

POLY = R1*(PotCoef(2) + R1*(PotCoef(3) + R1*(PotCoef(4) + R1*PotCoef(5))));
SCL_R1 = PotCoef(1)*exp(POLY);
EXPTMP = PotCoef(6)*exp(PotCoef(7)*(R1 - PotCoef(8)));
EXPTMP = 0.0_dp
PotCoef(11) = SCL_R1 + EXPTMP;
DPOLY = PotCoef(2) + 2*PotCoef(3)*R1 + 3*PotCoef(4)*R1SQ + 4*PotCoef(5)*R1*R1SQ;
PotCoef(12) = DPOLY*SCL_R1 + PotCoef(7)*EXPTMP;
Expand Down

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