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/**********************************************************************
IS_LU.c:
IS_LU.c is a subroutine to calculate the inverse of overlap
matrix using the divide (LU) method.
Log of IS_LU.c:
22/Nov/2001 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "openmx_common.h"
#include "lapack_prototypes.h"
static void LU(int ct_AN, double ****S0, double ****IOLP);
void IS_LU(double ****S0, double ****IOLP)
{
static int ct_AN;
static int wan,tno1,i,ig,ino1,k,p,q;
static double dum1,dum2,dum;
printf("LU\n");
for (ct_AN=1; ct_AN<=atomnum; ct_AN++){
LU(ct_AN,S0,IOLP);
}
/****************************************************
Averaging of IOLP
****************************************************/
for (ct_AN=1; ct_AN<=atomnum; ct_AN++){
wan = WhatSpecies[ct_AN];
tno1 = Spe_Total_CNO[wan] - 1;
for (i=0; i<=(FNAN[ct_AN]+SNAN[ct_AN]); i++){
ig = natn[ct_AN][i];
ino1 = Spe_Total_CNO[WhatSpecies[ig]] - 1;
k = RMI2[ct_AN][i][0];
for (p=0; p<=tno1; p++){
for (q=0; q<=ino1; q++){
dum1 = IOLP[ct_AN][i][p][q];
dum2 = IOLP[ig][k][q][p];
dum = 0.50*(dum1 + dum2);
IOLP[ct_AN][i][p][q] = dum;
IOLP[ig][k][q][p] = dum;
}
}
}
}
}
void LU(int ct_AN, double ****S0, double ****IOLP)
{
static INTEGER N,lda,info,lwork;
static INTEGER *piv;
static int **jun;
static int i0,j0;
static int i,j,k,l;
static int ig,ian,jg,jan,kg,kan,qb;
static int po,fan,san,can,wan,m,n,kl;
static double *LoS,*work;
/****************************************************
allocation of arrays:
static INTEGER piv[List_YOUSO[2]*List_YOUSO[7]];
static int jun[List_YOUSO[2]][List_YOUSO[7]];
****************************************************/
piv = (INTEGER*)malloc(sizeof(INTEGER)*List_YOUSO[2]*List_YOUSO[7]);
jun = (int**)malloc(sizeof(int*)*List_YOUSO[2]);
for (i=0; i<List_YOUSO[2]; i++){
jun[i] = (int*)malloc(sizeof(int)*List_YOUSO[7]);
}
/****************************************************
Setting of S-matrix
****************************************************/
fan = FNAN[ct_AN];
san = SNAN[ct_AN];
can = fan + san;
N = 0;
for (i=0; i<=can; i++){
ig = natn[ct_AN][i];
ian = Spe_Total_CNO[WhatSpecies[ig]];
for (k=0; k<ian; k++){
N++;
jun[i][k] = N-1;
}
}
LoS = (double*)malloc(sizeof(double)*N*N);
work = (double*)malloc(sizeof(double)*N);
for (i=0; i<=can; i++){
ig = natn[ct_AN][i];
ian = Spe_Total_CNO[WhatSpecies[ig]];
for (j=0; j<=can; j++){
kl = RMI1[ct_AN][i][j];
jg = natn[ct_AN][j];
jan = Spe_Total_CNO[WhatSpecies[jg]];
if (0<=kl){
for (m=0; m<=(ian-1); m++){
i0 = jun[i][m];
for (n=0; n<=(jan-1); n++){
j0 = jun[j][n];
k = N*j0 + i0;
LoS[k] = S0[ig][kl][m][n];
}
}
}
else{
for (m=0; m<=(ian-1); m++){
i0 = jun[i][m];
for (n=0; n<=(jan-1); n++){
j0 = jun[j][n];
k = N*j0 + i0;
LoS[k] = 0.0;
}
}
}
}
}
/****************************************************
Call dgetrf_() in clapack
****************************************************/
lda = N;
F77_NAME(dgetrf,DGETRF)(&N, &N, LoS, &lda, piv, &info);
if (info!=0){
printf("Error in dgetrf_() which is called from IS_LU info=%2d\n",info);
}
/****************************************************
Call dgetri_() in clapack
****************************************************/
lwork = N;
F77_NAME(dgetri,DGETRI)(&N, LoS, &lda, piv, work, &lwork, &info);
if (info!=0){
printf("Error in dgetri_() which is called from IS_LU info=%2d\n",info);
}
/****************************************************
LoS -> IOLP
****************************************************/
i = 0;
ig = natn[ct_AN][i];
ian = Spe_Total_CNO[WhatSpecies[ig]];
for (j=0; j<=can; j++){
jg = natn[ct_AN][j];
jan = Spe_Total_CNO[WhatSpecies[jg]];
for (m=0; m<=(ian-1); m++){
i0 = jun[i][m];
for (n=0; n<=(jan-1); n++){
j0 = jun[j][n];
k = N*j0 + i0;
IOLP[ct_AN][j][m][n] = LoS[k];
}
}
}
free(LoS);
free(work);
/****************************************************
freeing of arrays:
static INTEGER piv[List_YOUSO[2]*List_YOUSO[7]];
static int jun[List_YOUSO[2]][List_YOUSO[7]];
****************************************************/
free(piv);
for (i=0; i<List_YOUSO[2]; i++){
free(jun[i]);
}
free(jun);
}
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