update fundamental physical constants to CODATA 2022 values

Author: jayponder

source/kinetic.f

@@ -13,7 +13,7 @@
 c
 c
 c     "kinetic" computes the total kinetic energy and kinetic energy
-c     contributions to the pressure tensor by summing over velocities
+c     tensor components by summing over the velocities
 c
 c
       subroutine kinetic (eksum,ekin,temp)

source/lusolve.f

@@ -14,7 +14,7 @@
 c
 c     "lusolve" uses a LU factorization with partial pivoting to solve
 c     the linear system Ax = b, returning "x" in "b"; "A" is the upper
-c     triangle of a symmetric matrix and the diagonal stored by rows
+c     triangle and diagonal of a symmetric matrix stored by rows
 c
 c     literature reference:
 c

source/qrsolve.f

@@ -12,13 +12,12 @@
 c     ##################################################################
 c
 c
-c     "qrfact" computes the QR factorization of an m by n matrix a
-c     via Householder transformations with optional column pivoting;
-c     the routine determines an orthogonal matrix q, a permutation
-c     matrix p, and an upper trapezoidal matrix r with diagonal
-c     elements of nonincreasing magnitude, such that a*p = q*r; the
-c     Householder transformation for column k, k = 1,2,...,min(m,n),
-c     is of the form:
+c     "qrfact" computes the QR factorization of an m by n matrix via
+c     a Householder transformations with optional column pivoting;
+c     it finds an orthogonal matrix q, permutation matrix p, and upper
+c     trapezoidal matrix r with diagonal elements of nonincreasing
+c     magnitude, such that a*p = q*r; the Householder transformation
+c     for column k, k = 1,2,...,min(m,n), is of the form:
 c
 c               i - (1/u(k))*u*u(transpose)
 c

source/rattle.f

@@ -708,8 +708,8 @@ subroutine shake2 (derivs)
 c
 c     note this routine is needed due to instability of SHAKE and
 c     RATTLE algorithms when four constrained sites lie in a plane;
-c     gradient components of the fourth atom are moved to the other
-c     atoms, and fourth atom ideal coordinates are set elsewhere
+c     gradient components of the fourth atie are moved to the other
+c     atoms, and fourth site ideal coordinates are set elsewhere
 c
 c
       subroutine water4 (derivs)

source/units.f

@@ -18,26 +18,26 @@
 c     Revision of the SI - The Result of Three Decades of Progress
 c     in Metrology", Metrologia, 56, 022001 (2019)
 c
-c     E. Teisinga, P. J. Mohr, D. B. Newell and B. N. Taylor, "CODATA
-c     Recommended Values of the Fundamental Physical Constants: 2018",
-c     Journal of Physical and Chemical Reference Data, 50, 033105 (2021)
+c     P. J. Mohr, D. B. Newell, B. N. Taylor and E. Teisinga, "CODATA
+c     Recommended Values of the Fundamental Physical Constants: 2022",
+c     Reviews of Modern Physics, 97, 025002 (2025)
 c
 c     Where appropriate, values are from the November 2018 revision
 c     of SI units to fixed values by the 26th General Conference on
-c     Weights and Measures; other values are taken from 2018 CODATA
-c     reference constants or are described below
+c     Weights and Measures; other values are taken from the CODATA
+c     recommended values or are as described below
 c
 c     The conversion from calorie to Joule is the definition of the
 c     thermochemical calorie as 1 cal = 4.1840 J from ISO 31-4 (1992)
 c
 c     The "coulomb" energy conversion factor is found by dimensional
 c     analysis of Coulomb's Law, that is by dividing the square of the
 c     elementary charge in Coulombs by 4*pi*eps0*rij, where eps0 is
-c     the permittivity of vacuum (the "electric constant"); note that
+c     the vacuum electric permittivity (the "electric constant"); note
 c     eps0 is typically given in F/m, equivalent to C**2/(J-m)
 c
-c     The approximate value used for the Debye, 3.33564 x 10-30 C-m,
-c     is from IUPAC Compendium of Chemical Technology, 2nd Ed. (1997)
+c     The approximate value for the Debye, 3.33564 x 10-30 C-m, is
+c     from the IUPAC Compendium of Chemical Technology, 2nd Ed. (1997)
 c
 c     The value of "prescon" is based on definition of 1 atmosphere
 c     as 101325 Pa set by the 10th Conference Generale des Poids et
@@ -83,18 +83,18 @@ module units
       parameter (boltzmann=0.8314462618d0)
       parameter (gasconst=1.9872042586d-3)
       parameter (elemchg=1.602176634d-19)
-      parameter (vacperm=8.8541878128d-12)
-      parameter (emass=5.48579909065d-4)
+      parameter (vacperm=8.8541878188d-12)
+      parameter (emass=5.485799090441d-4)
       parameter (planck=6.62607015d-34)
       parameter (joule=4.1840d0)
       parameter (ekcal=4.1840d+2)
-      parameter (bohr=0.529177210903d0)
+      parameter (bohr=0.529177210544d0)
       parameter (hartree=627.509474063d0)
-      parameter (evolt=27.211386245988d0)
+      parameter (evolt=27.211386245981d0)
       parameter (efreq=2.194746314d+5)
       parameter (coulomb=332.0637133d0)
       parameter (elefield=1439.96455d0)
-      parameter (debye=4.80321d0)
+      parameter (debye=4.803206802d0)
       parameter (prescon=6.85684112d+4)
       save
       end