Correcting NaI conversion units for NAC (#194)

PHOTOX · Nov 30, 2024 · 510a8b0 · 510a8b0
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commit 510a8b0
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Showing 4 changed files with 17 additions and 18 deletions.
diff --git a/src/potentials_sh.F90 b/src/potentials_sh.F90
@@ -125,7 +125,6 @@ subroutine force_nai(x, y, z, fx, fy, fz, eclas)
       E2 = (VA + VX) / 2.0D0 + dsqrt((VA - VX)**2.0D0 + 4.0D0 * VXA**2.0D0) / 2.0D0
       ! nonadiabatic coupling vector in the reduced system
       d12 = -(VXA * (dVA - dVX) + (-VA + VX) * dVXA) / (VA**2.0D0 - 2.0D0 * VA * VX + VX**2.0D0 + 4.0D0 * VXA**2.0D0)
-      d12 = d12 / ANG ! one more conversion necessary
       ! derivatives of energies
       dE1 = (dVA + dVX) / 2.0D0 - (2.0D0 * (VA - VX) * (dVA - dVX) + 8.0D0 * VXA * dVXA) / &
             (4.0D0 * dsqrt((VA - VX)**2.0D0 + 4.0D0 * VXA**2.0D0))

diff --git a/tests/SH_NaI/dotprod.dat.ref b/tests/SH_NaI/dotprod.dat.ref
@@ -1,6 +1,6 @@
  #    Time[fs] dotproduct(i,j) [i=1,nstate-1;j=i+1,nstate]
-           0.06   -0.5679102843E-04 
-           0.12   -0.5690157880E-04 
-           0.18   -0.5701226238E-04 
-           0.24   -0.5712307933E-04 
-           0.30   -0.5723402981E-04 
+           0.06   -0.1073194905E-03 
+           0.12   -0.1075284005E-03 
+           0.18   -0.1077375621E-03 
+           0.24   -0.1079469758E-03 
+           0.30   -0.1081566418E-03 
diff --git a/tests/SH_NaI/nacm_all.dat.ref b/tests/SH_NaI/nacm_all.dat.ref
@@ -1,20 +1,20 @@
  Time step:           1
  NACME between states:           1           2
-   -0.2678921537E+00   -0.0000000000E+00   -0.0000000000E+00
-    0.2678921537E+00    0.0000000000E+00    0.0000000000E+00
+   -0.5062428036E+00   -0.0000000000E+00   -0.0000000000E+00
+    0.5062428036E+00    0.0000000000E+00    0.0000000000E+00
  Time step:           2
  NACME between states:           1           2
-   -0.2680501091E+00   -0.0000000000E+00   -0.0000000000E+00
-    0.2680501091E+00    0.0000000000E+00    0.0000000000E+00
+   -0.5065412961E+00   -0.0000000000E+00   -0.0000000000E+00
+    0.5065412961E+00    0.0000000000E+00    0.0000000000E+00
  Time step:           3
  NACME between states:           1           2
-   -0.2682083260E+00   -0.0000000000E+00   -0.0000000000E+00
-    0.2682083260E+00    0.0000000000E+00    0.0000000000E+00
+   -0.5068402828E+00   -0.0000000000E+00   -0.0000000000E+00
+    0.5068402828E+00    0.0000000000E+00    0.0000000000E+00
  Time step:           4
  NACME between states:           1           2
-   -0.2683668044E+00   -0.0000000000E+00   -0.0000000000E+00
-    0.2683668044E+00    0.0000000000E+00    0.0000000000E+00
+   -0.5071397635E+00   -0.0000000000E+00   -0.0000000000E+00
+    0.5071397635E+00    0.0000000000E+00    0.0000000000E+00
  Time step:           5
  NACME between states:           1           2
-   -0.2685255443E+00   -0.0000000000E+00   -0.0000000000E+00
-    0.2685255443E+00    0.0000000000E+00    0.0000000000E+00
+   -0.5074397384E+00   -0.0000000000E+00   -0.0000000000E+00
+    0.5074397384E+00    0.0000000000E+00    0.0000000000E+00
diff --git a/tests/SH_NaI/restart.xyz.ref b/tests/SH_NaI/restart.xyz.ref
@@ -7,8 +7,8 @@
  -1.8045503807923117E-004  0.0000000000000000E+000  0.0000000000000000E+000
  Coefficients for SH
            2
-   7.1146873852606044E-004  -2.1267292099896356E-005
-  0.99821965964459225       -5.9639789226412138E-002
+   1.3444807758879360E-003  -4.0189348934604874E-005
+  0.99821900872854497       -5.9639763323311390E-002
  Cumulative averages of various estimators
  1.3360285557271674E-003
   0.0000000000000000E+000  0.0000000000000000E+000