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/* dofs.f -- translated by f2c (version 19991025).
You must link the resulting object file with the libraries:
-lf2c -lm (in that order)
*/
#include "f2c.h"
/* Table of constant values */
static integer c__1 = 1;
/* Subroutine */ int dofs_(eref, mono3, n, dd, m, bottom, top)
doublereal *eref;
integer *mono3, *n;
doublereal *dd;
integer *m;
doublereal *bottom, *top;
{
/* System generated locals */
integer eref_dim1, eref_offset, i__1, i__2, i__3;
doublereal d__1;
/* Builtin functions */
integer s_wsfe(), do_fio(), e_wsfe();
/* Local variables */
static doublereal a, b;
static integer i__, j, k, l;
static doublereal x, range, partj, partk;
static integer ii;
static doublereal spread;
/* Fortran I/O blocks */
static cilist io___13 = { 0, 6, 0, "(A)", 0 };
static cilist io___14 = { 0, 6, 0, "(F9.2,F12.6)", 0 };
/* *********************************************************************** */
/* * */
/* DOFS FORMS A NORMALISED, SLIGHTLY SMOOTHED DENSITY OF STATES FOR A * */
/* 1-D DENSITY OF STATES * */
/* ON INPUT EREF = REFERENCE ENERGY LEVELS * */
/* P = POPULATION OF ENERGY LEVELS (=1 FOR ENERGY D.O.S. * */
/* OR ATOMIC ORBITAL POPULATION FOR PARTIAL D.O.S.) * */
/* N = NUMBER OF ENERGY LEVELS SUPPLIED * */
/* M = SIZE OF D.O.S. VECTOR * */
/* D = ARRAY TO HOLD D.O.S. * */
/* BOTTOM = BOTTOM OF D.O.S. VECTOR * */
/* TOP = TOP OF D.O.S. VECTOR * */
/* * */
/* ON OUTPUT D = DENSITY OF STATES. THIS ANALYSES IS INDEPENDENT OF N* */
/* ROUGHNESS WILL OCCUR IF N < CA. 30. * */
/* * */
/* *********************************************************************** */
/* FIRST, EMPTY THE DENSITY-OF-STATES (DOS) BINS */
/* Parameter adjustments */
eref_dim1 = *mono3;
eref_offset = 1 + eref_dim1 * 1;
eref -= eref_offset;
--dd;
/* Function Body */
for (i__ = 1; i__ <= 500; ++i__) {
/* L10: */
dd[i__] = 0.;
}
/* SPREAD OUT THE ENERGIES OVER THE ENERGY SPECTRUM, TOP TO BOTTOM */
range = (*m + 1) / (*top - *bottom);
i__1 = *mono3;
for (j = 1; j <= i__1; ++j) {
i__2 = *n;
for (i__ = 1; i__ <= i__2; ++i__) {
x = eref[j + i__ * eref_dim1];
if (x < *bottom || x > *top) {
x = -1e7;
}
/* L20: */
eref[j + i__ * eref_dim1] = (x - *bottom) * range;
}
}
i__2 = *mono3;
for (ii = 1; ii <= i__2; ++ii) {
i__1 = *n;
for (i__ = 2; i__ <= i__1; ++i__) {
b = eref[ii + (i__ - 1) * eref_dim1];
if (b < 1.) {
goto L40;
}
a = eref[ii + i__ * eref_dim1];
if (a < 1.) {
goto L40;
}
if (b > a) {
x = b;
b = a;
a = x;
}
j = (integer) b;
k = (integer) a;
/* IF J EQUALS K THE INTERVAL FALLS WITHIN ONE BIN */
if (j == k) {
dd[k] += 1.;
} else {
spread = 1. / (a - b + 1e-12);
partj = (j + 1 - b) * spread;
partk = (a - k) * spread;
dd[j] += partj;
dd[k] += partk;
/* IF K EQUALS J+1 THE INTERVAL STRADDLES TWO BINS */
if (k != j + 1) {
/* IF K IS GREATER THAN J+1 THE INTERVAL COVERS MORE THAN TWO BINS */
++j;
--k;
i__3 = k;
for (l = j; l <= i__3; ++l) {
/* L30: */
dd[l] += spread;
}
}
}
L40:
;
}
}
x = *m / ((*n - 1) * (*top - *bottom));
i__1 = *m;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L50: */
dd[i__] *= x;
}
s_wsfe(&io___13);
do_fio(&c__1, " NORMALIZED DENSITY OF STATES", (ftnlen)29);
e_wsfe();
/* THE FIRST 'BIN' HAS LOWER BOUND AT BOTTOM AND UPPER BOUND */
/* AT BOTTOM+RANGE, THEREFORE THE FIRST 'BIN' IS FOR BOTTOM+0.5*RANGE */
/* THE LAST 'BIN' HAS BOUNDS TOP-RANGE AND TOP, */
/* THEREFOR THE LAST 'BIN' IS FOR TOP-0.5*RANGE */
range = *m / (*top - *bottom);
i__1 = *m;
for (i__ = 1; i__ <= i__1; ++i__) {
/* L60: */
s_wsfe(&io___14);
d__1 = *bottom + (i__ - .5) / range;
do_fio(&c__1, (char *)&d__1, (ftnlen)sizeof(doublereal));
do_fio(&c__1, (char *)&dd[i__], (ftnlen)sizeof(doublereal));
e_wsfe();
}
return 0;
} /* dofs_ */
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