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subtle fix that addresses restricted, unrestricted issue in second derivatives (TDDFT) calculations. doesn't affect ground state energies

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This commit is contained in:
Niri Govind 2013-04-12 18:46:09 +00:00
parent 1534d9a13d
commit 035c500630
1 changed files with 12 additions and 10 deletions
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22
src/nwdft/xc/xc_bnl.F
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@ -44,7 +44,7 @@ c
double precision EpsTwoXprime
c
#ifdef SECOND_DERIV
double precision Amat2(nq,*) ! partial second derivatives
double precision Amat2(nq,NCOL_AMAT2) ! partial second derivatives
#endif
c
c -----------------------------------------------------------------------
@ -78,8 +78,8 @@ c
rhoA1 = rhoA
rhoB1 = rhoB
else ! spin-unrestricted
rhoA1 = rhoA*2
rhoB1 = rhoB*2
rhoA1 = rhoA*2.d0
rhoB1 = rhoB*2.d0
end if
fA = EpsX(rhoA1,gamma)
@ -96,15 +96,17 @@ c
#ifdef SECOND_DERIV
fppA = EpsTwoXprime(rhoA1,gamma)
fppB = EpsTwoXprime(rhoB1,gamma)
Amat2(n,D2_RA_RA) = Amat2(n,D2_RA_RA) +
& ((fppA*rhoA+fpA)*4)*fac
c
c Guard against case of no beta electrons, e.g. H atom
if (ipol.gt.1) then
if (ipol.eq.1) then
Amat2(n,D2_RA_RA) = Amat2(n,D2_RA_RA) +
& (fppA*rhoA+2.0d0*fpA)*fac*2.0d0
else
Amat2(n,D2_RA_RA) = Amat2(n,D2_RA_RA) +
& (fppA*rhoA+fpA)*fac*4.0d0
c Guard against case of no beta electrons, e.g. H atom
if (rho(n,3).gt.tol_rho) then
Amat2(n,D2_RB_RB) = Amat2(n,D2_RB_RB) +
& ((fppB*rhoB+fpB)*4)*fac
Amat2(n,D2_RB_RB) = Amat2(n,D2_RB_RB) +
& (fppB*rhoB+fpB)*fac*4.0d0
end if
end if
#endif