ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

integrate CMake build procedure for tools/phonon

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-04-29 02:59:04 -04:00
parent 41a0196874
commit 478058119b
34 changed files with 1260 additions and 591 deletions
Download Patch File Download Diff File Expand all files Collapse all files

13
tools/phonon/green.cpp
View File

@ -1,10 +1,10 @@
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include "green.h"
#include "memory.h"
#include <complex>
#include "global.h"
#include <cmath>
#include <cstdio>
/*******************************************************************************
* The class of Green is designed to evaluate the LDOS via the Green's Function
@ -59,7 +59,6 @@ Green::Green(const int ntm, const int sdim, const int niter, const double min, c
dw = (wmax - wmin)/double(nw-1);
memory->create(alpha, sysdim,nit, "Green_Green:alpha");
memory->create(beta, sysdim,nit+1,"Green_Green:beta");
//memory->create(ldos, nw,sysdim, "Green_Green:ldos");
// use Lanczos algorithm to diagonalize the Hessian
Lanczos();
@ -224,8 +223,6 @@ void Green::recursion()
{
// local variables
std::complex<double> Z, rec_x, rec_x_inv;
std::complex<double> cunit = std::complex<double>(0.,1.);
double w = wmin;
for (int i = 0; i < nw; ++i){