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Improved printout of scaling factors.

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rpseng 2025-05-11 17:33:01 -03:00 • committed by edoapra
parent f1bd3b82b2
commit 9c8fdb5b7a
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1 changed files with 27 additions and 8 deletions
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35
src/solvation/hnd_coschg.F
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@ -550,7 +550,7 @@ c
double precision charge ! the total QM region charge
double precision chgnuc ! the total nuclear charge
integer nelec ! the total number of electrons
double precision chgfac ! scale factor for COSMO charges
double precision chgfac, chgfacn, chgface ! scale factor for COSMO charges
double precision chgcos ! the total COSMO surface charge
double precision chgcvg ! the convergence of the COSMO charges
double precision chgina ! the inv(A) COSMO charge
@ -1022,9 +1022,11 @@ c
else if (nucl) then
errcos=chgnuc-chgcos
chgfac=chgnuc/chgcos
chgfacn = chgfac
else if (elec) then
errcos=-dble(nelec)-chgcos
chgfac=-dble(nelec)/chgcos
chgface = chgfac
endif
call dscal(nefc,chgfac,dbl_mb(ieq),1)
else if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then
@ -1300,6 +1302,8 @@ c
write(fn,*) " charge_correction= lagrangian"
else if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then
write(fn,*) " charge_correction= scale"
write(fn,"(a,f12.9)") " charge_corr_elec= ", chgface
write(fn,"(a,f12.9)") " charge_corr_nucl= ", chgfacn
end if
c
write(fn,"(a)") "$cosmo_data"
@ -1331,18 +1335,33 @@ c This energy is expected to correlate well with the solvation energy.
write(fn,"(a,f18.10)") " diel= ", pt5*allefc
c
write(fn,"(a)") "$segment_information"
if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then
write(fn,"(a)")
+ "# n atom x y z charge area charge/area potential charge_elec"
else
write(fn,"(a)")
+ "# n atom x y z charge area charge/area potential"
end if
write(fn,"(a)")
+ "# n atom x y z charge area charge/area potential"
write(fn,"(a)") "# coordinates and potential [a.u.], area [A2]"
+ "# coordinates and potential [a.u.], area [A2]"
do ief=1,nefc
efcsi = efcs(ief)*(cau2ang**2)
if (do_cosmo_model.eq.DO_COSMO_YK)
+ efcsi = msrf(ief)*(cau2ang**2)
write(fn,"(2i6,7f15.9)") ief, efciat(ief),
+ efcc(1,ief), efcc(2,ief), efcc(3,ief),
+ efcz(ief), efcsi, efcz(ief)/efcsi,
+ dbl_mb(i10+ief-1)
if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then
write(fn,"(2i6,8f15.9)") ief, efciat(ief),
+ efcc(1,ief), efcc(2,ief), efcc(3,ief),
+ efcz(ief), efcsi, efcz(ief)/efcsi,
+ dbl_mb(i10+ief-1),
c i22 is the charge from electrons only, we report it also
c so the user can get the nucl one from charge-charge_elec
+ dbl_mb(i22+ief-1)
else
write(fn,"(2i6,7f15.9)") ief, efciat(ief),
+ efcc(1,ief), efcc(2,ief), efcc(3,ief),
+ efcz(ief), efcsi, efcz(ief)/efcsi,
+ dbl_mb(i10+ief-1)
end if
end do
close(fn)
end if