Merge branch 'ceh_numgrad' of github.com:Albkat/xtb into ceh_numgrad

grimme-lab · Jan 10, 2025 · 0bc6bd2 · 0bc6bd2
2 parents 7a1f224 + 7972c2d
commit 0bc6bd2
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diff --git a/man/xtb.1.adoc b/man/xtb.1.adoc
@@ -81,8 +81,10 @@ OPTIONS
 *--tblite* ::
     use tblite library as implementation for xTB
 
---ceh* ::
-    calculate CEH (Charge-Extended Hückel model) charges and write them to ceh.charges file
+*--ceh <grad> [REAL]* ::
+      calculate CEH (Charge-Extended Hückel model) charges and write them to the ceh.charges file,
+      optionally, calculate numerical gradients and write them to the ceh.charges.numgrad file
+      with an adjustable step size for the numerical gradients.
 
 *--ptb* ::
     performs single-point calculation with the density tight-binding method PTB.

diff --git a/src/xhelp.f90 b/src/xhelp.f90
@@ -110,8 +110,10 @@ subroutine help(iunit)
    "-c, --chrg INT",&
    "    specify molecular charge as INT, overrides .CHRG file and xcontrol option",&
    "",&
-   "--ceh",&
-   "    calculate CEH (Charge-Extended Hückel model) charges and write them to ceh.charges file",&
+   "--ceh <grad> [REAL]",&
+   "    calculate CEH (Charge-Extended Hückel model) charges and write them to the ceh.charges file",&
+   "    optionally, calculate numerical gradients and write them to the ceh.charges.numgrad file",&
+   "    with an adjustable step size for the numerical gradients.",&
    "",&
    "-u, --uhf INT",&
    "    specify number of unpaired electrons as INT, overrides .UHF file and xcontrol option",&