List of available subroutines (alphabetical)


Subroutine Description The routine at work ... Author, Creation date
angint evaluates the integral over the solid angle of a product of three spherical harmonics via clebsch gordon coefficients: tangint.f, tangint.txt Heiko Appel, 5.18.99
arbder finds the derivative of a function on a non-uniformly spaced set of points, using two-point formulas missing! Kieron Burke, 9.15.99
arbint finds the integral of a function on a non-uniformly spaced set of points, using two-point formulas missing! Kieron Burke, 9.15.99
clebschg constructs the clebsch gordan coefficient for the special case tclebschg.f, tclebschg.txt Heiko Appel, 5.18.99
corlsd uniform-gas correlation of Perdew and Wang 1991 missing! Perdew and Wang, 1991
corpbe2 H,DVCUP,DVCDN) Official PBE correlation code. missing! K. Burke, May 14, 1996.
corpw91 DVCUP,DVCDN) pw91 CORRELATION, modified by K. Burke to put all arguments missing! modified by K. Burke, 10.18.99
dens constructs the reduced density for a given solution to Hooke's atom. tdens.f, tdens.txt Heiko Appel, 5.18.99
densalyt contructs the analytic density of Hooke's atom for k=1/4 on the y grid with parameter r0 missing! Heiko Appel, 11.22.99
denscal takes the present density and an orginial one, scaled onto the present grid, and calculates the correlation energy difference between them missing! Kieron, 10.4.99
densder fills the density derivatives in, using logarithmic derivatives missing! Kieron Burke, 8.14.99
densfill fills the density in, which one determined by several parameters. missing! Kieron Burke, 8.14.99
density constructs the reduced density for a given solution to Hooke's atom. missing! Heiko Appel, 5.18.99
densout writes out the density and its derivatives into unit 31 missing! Kieron Burke, 8.14.99
derfx DERFX returns the value of the error function over x missing! Heiko Appel, 5.18.99, updated by Kieron, 8.15.99
derfxp yields the derivative d/dx erfx(x) missing! Heiko Appel, 5.18.99
dgintgrl1 integrates a function from 0 to x using two successive grids: (y=1/(1+r/r0) to scale into [1,r0/(r0+x)] and a uniform grid to scale to [0,1] tdgintgrl1.f, tdgintgrl1.txt Kieron Burke
dgintgrl2 integrates a function from x to Infinity using two successive grids: (y=1/(1+r/r0) to scale into [1,r0/(r0+x)] and a uniform grid to scale to [0,1] tdgintgrl2.f, tdgintgrl2.txt Kieron Burke
dlhooke constructs the log of the reduced density for a given solution to Hooke's atom. missing! Kieron Burke, 8.14.99
dlkais produces the log of the Hooke's atom density for k=1/4 missing! Kieron Burke, 8.14.99
dlone produces the log of an analytic 1-e density. missing! Kieron Burke, 8.14.99
dspline is a copy of Numerical recipes spline routine, in real*8. It sets up coefficients for a spline, in array Y2. It need only be called once. missing! Adapted from Numerical Recipes, Kieron Burke, 9.15.99
dsplint is a copy of NUM REC routine splint, in real*8. It gives the value of the splined function at point x. DSPLINE must be called beforehand. missing! Adapted from Numerical Recipes, Kieron Burke, 9.15.99
easypbe is a driver for the PBE subroutines, using simple inputs missing! K. Burke, May 14, 1996, modified April 7,
ediff finds the dE=E[rhop]-E[rho], using v=dE/drho, to first order. missing! Kieron Burke, 8.14.99
eigenf constructs the eigenfunctions for a basis-set expansion on the gridpoints rho with coefficents from the corresponding eigenvectors missing! Heiko Appel, 11.23.99
evalgga evaluates an unpolarized GGA energy, once dens and grad have already been filled in; which one is determined by the function func. missing! Kieron Burke, 8.14.99
exch GGA91 Exchange for a spin-unpolarized electronic system missing! Kieron Burke
exchb BECKE88 Exchange for a spin-unpolarized electronic system missing! ?
exchpbe PBE Exchange for a spin-unpolarized electronic system missing! K Burke's modification of PW91 codes, May 14, 1996
expdens produces a 3D exponential density, normalized to 1 missing! Kieron Burke, 5.12.99
ext finds the ext potential, and evaluates the external energy. missing! Kieron Burke, 8.14.99
extrplam takes a function defined for various values of lambda, and interpolates the last value from the two before missing! Kieron, 9.22.99
fnorm just returns rho, for normalization integrals, using evalgga missing! Kieron Burke, 8.14.99
gcor called by subroutine CORLSD missing! ?
gcor2 slimmed down version of GCOR used in PW91 routines, to interpolate LSD correlation energy, as given by (10) of J. P. Perdew and Y. Wang, Phys. Rev. B { 45}, 13244 (1992). missing! K. Burke, May 11, 1996.
ggalam calculates and outputs (to eclam.d) the exact lambda decomposition of a given approximate GGA, denoted by ngga missing! Kieron Burke, 8.14.99
gridsc The sunbroutine GRIDSC uses the uniform grid stored in gr to calculate the scaled grid rho=1/(1+r/r0) missing! Heiko Appel, 5.18.99
gridunif simply constructs a uniform grid missing! Heiko Appel, 5.18.99
hart returns the Hartree energy, if vh has been filled in missing! Kieron Burke, 8.14.99
hoodl calcualates the log of the gs density of Hooke's atom for arbitrary values of omega. missing! Kieron Burke
hooke basically Kieron's program to diagonalize the Hamiltonian for Hooke's atom. Only modified so that it can be called as subroutine missing! Kieron Burke, modified to a subroutine, Heiko Appel, 11.23.99
hookedl constructs the log of the density for many solutions to Hooke's atom. missing! Kieron Burke, 8.14.99
hooken over,gaml,tu,veeu,vextu,dcusp) basically Kieron's program to diagonalize the Hamiltonian for Hooke's missing! Heiko Appel, modified by Kieron, 8.15.99, to get energies also
lambda estimates an effectvive lambda for an almost scaled density by several different methods, and outputs the values to lamf.d missing! Kieron, 9.26.99
lyp calculation of unpolarized LYP correlation energy and potential. missing! ?
matmult multiplies an MxN by an NxP to give an MxP matrix missing! Bill Terilla 6.5.99
mindless is a mindless example subroutine, to show how Kieron's format works. the first two comment lines are used for a simple description. tmindless.f, tmindless.txt Kieron Burke, 9.22.99
multi finds many different properties of 1 and 2 electron densities in 3 dimensions, either exponential or gaussian, either analytic or from Hooke's atom or read in from Cyrus' exact densities missing! Kieron Burke
odff ODFF does an open-ended differentiation: Just like stddff, but not using the y=0 point. This is helpful for r integrations, to avoid r=infinity. missing! Kieron, 8.14.99
rdff differentiates a function of r from 0 to infinity on n points using y=1/(1+r/r0), using 6-point formulas missing! updated by Kieron, 8.14.99
rntgr2 simply integrates a function from 0 to infinity on n+1 uniformly spaced points of y=1/(1+r/r0), producing the integral at all points inbetween. missing! Kieron Burke, 1.29.99
rntgrl simply integrates a function from 0 to infinity on n+1 uniformly spaced points of y=1/(1+r/r0). trntgrl.f, trntgrl.txt Kieron Burke, 1.29.99
rsg finds the eigenvalues and eigenvectors (if desired) for the real symmetric generalized eigenproblem ax = (lambda)bx. trsg.f, trsg.txt Retrieved from NETLIB, 12.29.95
scalegga is a driver for the PBE subroutines, using simple inputs and allowing the density to be scaled by gam missing! Kieron Burke, 9.20.99
sntgr2 simply integrates a function from 0 to 1 on n+1 uniformly spaced points, producing the integral at all points inbetween. missing! Adapted from Numerical Recipes, 4.1.14, Kieron Burke, 1.29.99
sntgrl simply integrates a function from 0 to 1 on n+1 uniformly spaced points; n must be at least 8. tsntgrl.f, tsntgrl.txt Adapted from Numerical Recipes, 4.1.14, Kieron Burke, 1.29.99
stddff simply differentiates a function from 0 to 1 on n+1 uniformly spaced points, using 6-point formulas tstddff.f, tstddff.txt Kieron Burke, 11.22.99
stdntgr2 simply integrates a function from 0 to 1 on n+1 uniformly spaced points, producing the integral at all points inbetween. missing! ?
stdntgrl simply integrates a function from 0 to 1 on n+1 uniformly spaced points. missing! ?
trace produces the trace of an NxN matrix missing! Bill Terilla 6.7.99
trnspose produces AT(NxM) from A(MXN) missing! Bill Terilla 6.4.99
tstf finds the Thomas Fermi kinetic energy from rho missing! Kieron Burke, 8.14.99
tsvw finds the Von Weisacker from rho and grad missing! Kieron Burke, 8.14.99
vhart finds the Hartree potential from the density, and calculates the Hartree energy missing! Kieron Burke, 8.14.99
vir calculates a virial of a potential missing! Kieron Burke, 8.14.99
vks finds the KS potential from the density, and calculates the exchange and correlation contributions missing! Kieron Burke, 8.14.99
writemat writes a NxN matrix on the screen missing! Heiko Appel, 5.18.99
writevec writes a vector with N entries on the screen missing! Heiko Appel, 5.18.99

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Last Modified: January 14, 2000
Heiko Appel, email: appel@physics.rutgers.edu