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Print KS surface elements

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Daniel Mejia-Rodriguez 2022-03-15 23:49:32 -07:00
parent 88bcac0aa4
commit 6a0f9c4b17
1 changed files with 4 additions and 0 deletions
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4
src/solvation/hnd_cosmo_lib.F
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@ -767,6 +767,10 @@ c enddo
dbl_mb(k_efcs+ief-1) = dble(ipp)*dsurf*ratm_real**2
srfmol = srfmol + dble(ipp)*dsurf*ratm_real**2
volmol = volmol + dble(ipp)*dvol *ratm_real**3
if(oprint_molsurf) then
dbl_mb(k_msrf+ief-1) = dble(ipp)*dsurf*
$ ratm_real**2
endif
else if (do_cosmo_model.eq.DO_COSMO_YK) then
c
c --- eval eq.(67) from [2] ---