List
of available subroutines (alphabetical)
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| 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 |
Last Modified:
January 14, 2000
Heiko Appel, email:
appel@physics.rutgers.edu