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Correcting NaI conversion units for NAC #194

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merged 1 commit into from
Nov 30, 2024
+17 −18
Merged

Correcting NaI conversion units for NAC #194

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1 change: 0 additions & 1 deletion src/potentials_sh.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -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))
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10 changes: 5 additions & 5 deletions tests/SH_NaI/dotprod.dat.ref
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Original file line number Diff line number Diff line change
@@ -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
20 changes: 10 additions & 10 deletions tests/SH_NaI/nacm_all.dat.ref
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Original file line number Diff line number Diff line change
@@ -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
4 changes: 2 additions & 2 deletions tests/SH_NaI/restart.xyz.ref
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Expand Up @@ -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
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