From 510a8b0c5add74dc720bc83b4055dd0e85034fd9 Mon Sep 17 00:00:00 2001 From: JanosJiri <88504448+JanosJiri@users.noreply.github.com> Date: Sat, 30 Nov 2024 17:50:57 +0100 Subject: [PATCH] Correcting NaI conversion units for NAC (#194) --- src/potentials_sh.F90 | 1 - tests/SH_NaI/dotprod.dat.ref | 10 +++++----- tests/SH_NaI/nacm_all.dat.ref | 20 ++++++++++---------- tests/SH_NaI/restart.xyz.ref | 4 ++-- 4 files changed, 17 insertions(+), 18 deletions(-) diff --git a/src/potentials_sh.F90 b/src/potentials_sh.F90 index 0483b697..c9e45c3d 100644 --- 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 index 19b0f4dc..bcbe27cf 100644 --- 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 index c9399c8d..427e95a4 100644 --- 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 index 00b23ca6..8e54bfb3 100644 --- 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