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pmsco-public/pmsco/edac/edac_all.patch
matthias muntwiler acea809e4e update public distribution 
based on internal repository c9a2ac8 2019-01-03 16:04:57 +0100
tagged rev-master-2.0.0
2019-01-31 15:45:02 +01:00

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*** /home/muntwiler_m/mnt/pearl_data/software/edac/edac_all.cpp 2011-04-14 23:38:44.000000000 +0200
--- edac_all.cpp 2018-02-05 17:30:17.347373088 +0100
***************
*** 3085,3090 ****
--- 3085,3091 ----
numero Vxc_Barth_Hedin(numero den, numero denup)
{
if(den<1e-10) return 0;
+ if(denup<0) denup=0;
numero rs=1/pow(4*pi/3*den, 1/3.0);
numero x=denup/den;
numero alpha0=pow(4/(9*pi), 1/3.0);
***************
*** 10117,10122 ****
--- 10118,10124 ----
void scan_imfp(char *name);
void scan_imfp(FILE *fout);
numero iimfp_TPP(numero kr);
+ numero iimfp_SD(numero kr);
numero TPP_rho, TPP_Nv, TPP_Ep, TPP_Eg;
numero screening_length;
int scattering_so;
***************
*** 10230,10235 ****
--- 10232,10238 ----
int n_th;
int n_fi;
+ int n_ang;
numero *th, *fi;
numero *th_out,
***************
*** 10239,10244 ****
--- 10242,10248 ----
void free(void);
void init_th(numero thi, numero thf, int nth);
void init_phi(numero fii, numero fif, int nfi);
+ void read_angles(FILE *fin, char *my_file);
void init_refraction(
numero refraction);
void init_transmission(
***************
*** 10905,10942 ****
}
numero calculation::IIIthfi(int no, numero th, numero fi)
{
! numero ii,ii0, xth,xfi;
! numero th0=final.th[0], th1=final.th[final.n_th-1];
numero fi0=final.fi[0], fi1=final.fi[final.n_fi-1];
int ith,ifi,ij;
while(fi<0) fi+=2*pi;
while(fi>2*pi) fi-=2*pi;
! xth=(final.n_th-1)*(th-th0)/(th1-th0); ith=int(floor(xth-0.001));
! xfi=(final.n_fi-1)*(fi-fi0)/(fi1-fi0); ifi=int(floor(xfi-0.001));
if(ifi==-1) ifi=0;
if(0<=ith && ith<final.n_th-1 && 0<=ifi && ifi<final.n_fi-1) {
ij=no*n_ang+ith*final.n_fi+ifi;
! ii0=III0[ij];
! ii=ii0 + (xth-ith)*(III0[ij+final.n_fi]-ii0) + (xfi-ifi)*(III0[ij+1]-ii0);
} else ii=0;
if(ii<0) ii=0;
return ii;
}
! numero calculation::IIIave(int no, numero th, numero fi)
{
! if(thave<=1e-6) return IIIthfi(no,th,fi);
int i,j, nn=10, mm=50;
! numero tth,ffi,val=0, r,f;
for(i=0; i<nn; i++)
for(j=0; j<mm; j++) {
! r=i*thave/nn;
! f=j*2*pi/mm;
! tth=th+r*cos(f);
! ffi=fi+r*sin(f)/cos(pi*th/180);
! val+=IIIthfi(no,tth,ffi);
}
! return val/(nn*mm);
}
void calculation::write_ang(FILE *fout_, int ik)
{
int no,nno,i,j;
--- 10909,10963 ----
}
numero calculation::IIIthfi(int no, numero th, numero fi)
{
! numero ii,xth,xfi;
! numero th0=final.th_out[0], th1=final.th_out[final.n_th-1];
numero fi0=final.fi[0], fi1=final.fi[final.n_fi-1];
int ith,ifi,ij;
while(fi<0) fi+=2*pi;
while(fi>2*pi) fi-=2*pi;
! xth=(final.n_th-1)*(th-th0)/(th1-th0); ith=int(floor(xth-0.0001));
! xfi=(final.n_fi-1)*(fi-fi0)/(fi1-fi0); ifi=int(floor(xfi-0.0001));
if(ifi==-1) ifi=0;
+ if(ith==-1) ith=0;
if(0<=ith && ith<final.n_th-1 && 0<=ifi && ifi<final.n_fi-1) {
ij=no*n_ang+ith*final.n_fi+ifi;
! xth = xth-ith;
! xfi = xfi-ifi;
! ii=III0[ij]*(1-xth)*(1-xfi) + III0[ij+final.n_fi]*xth*(1-xfi) + III0[ij+1]*(1-xth)*xfi + III0[ij+final.n_fi+1]*xth*xfi;
} else ii=0;
if(ii<0) ii=0;
return ii;
}
! numero calculation::IIIave(int no, numero th, numero ph)
{
! if(thave<=1e-6) return IIIthfi(no,th,ph);
int i,j, nn=10, mm=50;
! numero tth, ffi, val=0, th1, ph1, cf, nw=0, x0, y0, z0, x1, y1, th2, ph2;
for(i=0; i<nn; i++)
for(j=0; j<mm; j++) {
! th1=i*2*thave/(nn-1); //2*sigma range
! ph1=j*2*pi/mm;
! //rotation of (001) around Y by th1 and around Z by ph1
! x0 = cos(ph1)*sin(th1);
! y1 = sin(ph1)*sin(th1);
! z0 = cos(th1);
! //rotation around Y by th
! x1 = x0*cos(th) + z0*sin(th);
! z0 = -x0*sin(th) + z0*cos(th);
! //rotation around Z by ph
! x0 = x1*cos(ph) - y1*sin(ph);
! y0 = x1*sin(ph) + y1*cos(ph);
!
! th2 = acos(z0);
! ph2 = atan2(y0,x0);
!
! cf = exp(-(th1*th1/thave*thave))*(i>0.1?i:0.1); //gauss weight * radial weight
! nw += cf; //sum of weights
! val+=IIIthfi(no,th2,ph2)*cf;
}
! return val/nw;
}
+
void calculation::write_ang(FILE *fout_, int ik)
{
int no,nno,i,j;
***************
*** 10961,10967 ****
for(no=0; no<nno; no++)
for(i=0; i<final.n_th; i++)
for(j=0; j<final.n_fi; j++)
! III[no*n_ang+i*final.n_fi+j]=IIIave(no, final.th[i], final.fi[j]);
delete [] III0;
}
for(i=0; i<final.n_th; i++)
--- 10982,10988 ----
for(no=0; no<nno; no++)
for(i=0; i<final.n_th; i++)
for(j=0; j<final.n_fi; j++)
! III[no*n_ang+i*final.n_fi+j]=IIIave(no, final.th_out[i], final.fi[j]);
delete [] III0;
}
for(i=0; i<final.n_th; i++)
***************
*** 12485,12490 ****
--- 12506,12512 ----
else {
kr=sqrt(sqr(calc.k[ik])+2*V0);
if(iimfp_flag==0) ki=iimfp.val(kr)/2;
+ else if(iimfp_flag==3) ki=iimfp_SD(kr)/2;
else ki=iimfp_TPP(kr)/2;
set_k(complex(kr,ki));
} } else if(calc.k_flag==2) set_k(calc.kc[ik]);
***************
*** 12507,12512 ****
--- 12529,12540 ----
numero imfp=E/(TPP_Ep*TPP_Ep*(beta*log(gamma*E)-C/E+D/(E*E)))/a0_au;
return 1/imfp;
}
+ numero propagation::iimfp_SD(numero kr)
+ {
+ numero E=sqr(kr)/2*au_eV;
+ numero imfp = (1.43e3/sqr(E) + 0.54*sqrt(E))/a0_au;
+ return 1/imfp;
+ }
void propagation::scan_imfp(char *name)
{
FILE *fout=NULL;
***************
*** 13202,13208 ****
}
final_state::final_state(void)
{
! n_th=n_fi=0;
n_1=n_2=0;
Ylm0_th_flag=Ylm0_fi_flag=0;
mesh_flag=0;
--- 13230,13236 ----
}
final_state::final_state(void)
{
! n_th=n_fi=n_ang=0;
n_1=n_2=0;
Ylm0_th_flag=Ylm0_fi_flag=0;
mesh_flag=0;
***************
*** 13233,13238 ****
--- 13261,13289 ----
if(n_fi==1) fi[0]=fii;
else for(j=0; j<n_fi; j++) fi[j]=fii+j*(fif-fii)/(n_fi-1);
} }
+ void final_state::read_angles(FILE *fin, char *my_file)
+ {
+ FILE *fang; int i, nang;
+ if(!strcmpC(my_file,"inline")) fang=fin;
+ else fang=open_file(foutput,my_file,"r");
+ nang=read_int(fang);
+ free_mesh();
+ if(nang>1) {
+ delete [] th; delete [] th_out; delete [] transmission; delete [] fi;
+ n_th=nang;
+ th=new numero [n_th];
+ th_out=new numero [n_th];
+ transmission=new numero [n_th];
+ n_fi=nang;
+ fi=new numero [n_fi];
+ for(i=0; i<nang; i++) {
+ th[i]=th_out[i]=read_numero(fang);
+ transmission[i]=1;
+ fi[i]=read_numero(fang);
+ }
+ }
+ if(strcmpC(my_file,"inline")) fclose(fang);
+ }
void final_state::init_refraction(numero refraction)
{
int i;
***************
*** 14743,14748 ****
--- 14794,14801 ----
|| scat.TPP_Ep<=0 || scat.TPP_Eg<0)
on_error(foutput,"(input) imfp TPP-2M", "wrong parameters");
scat.iimfp_flag=1;
+ } else if(!strcmpC(name,"SD-UC")) {
+ scat.iimfp_flag=3;
} else {
scat.read_imfp(fprog,name);
scat.iimfp_flag=0;
***************
*** 15162,15164 ****
--- 15215,15224 ----
fprintf(foutput,"That's all, folks!\n");
return 0;
}
+ int run_script(char *scriptfile)
+ {
+ particle_type=electrones;
+ init_fact();
+ electron.program(scriptfile);
+ return 0;
+ }
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