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#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <time.h>
#include "openmx_common.h"
#include "mpi.h"
double Mixing_DM(int MD_iter,
int SCF_iter,
int SCF_iter0,
int SucceedReadingDMfile,
double ***ReRhok,
double ***ImRhok,
double **Residual_ReRhok,
double **Residual_ImRhok,
double *ReVk,
double *ImVk,
double *ReRhoAtomk,
double *ImRhoAtomk)
{
int pSCF_iter,NumMix,NumSlide;
int spin,ct_AN,wan1,TNO1,h_AN,Gh_AN,wan2;
int TNO2,i,j,ian,jan,m,n;
int spinmax,k1,k2,k3;
int Mc_AN,Gc_AN;
double time0;
double TStime,TEtime;
int numprocs,myid,ID;
/* MPI */
MPI_Comm_size(mpi_comm_level1,&numprocs);
MPI_Comm_rank(mpi_comm_level1,&myid);
MPI_Barrier(mpi_comm_level1);
dtime(&TStime);
/* In case of rmm-diish, then return. */
if (Cnt_switch!=1 && Mixing_switch==5) return 0.0;
/* In case of (rmm-diis || rmm-adiis) && SCF_iter<(Pulay_SCF/2)), then return. */
if ( Cnt_switch!=1 && SucceedReadingDMfile!=1
&& (Mixing_switch==1 || Mixing_switch==6) && SCF_iter<=(Pulay_SCF/2) && Solver!=4) return 0.0;
/*******************************************************
Simple Mixing
*******************************************************/
if (Mixing_switch==0){
if (MD_iter==1 && SCF_iter==1){
/*---------- modified by TOYODA 18/JAN/2010 */
#if EXX_MIX_DM
if (g_exx_switch) {
Simple_Mixing_DM(0,1.0,DM[0],DM[1],DM[2],
iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2],
g_exx, g_exx_DM[0], g_exx_DM[1], g_exx_DM[2]);
} else {
Simple_Mixing_DM(0,1.0,DM[0],DM[1],DM[2],
iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2],
NULL, NULL, NULL, NULL);
}
#else
Simple_Mixing_DM( 0,1.0,DM[0],DM[1],DM[2],
iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2]);
#endif
/*---------- until here */
}
else{
/*---------- modified by TOYODA 18/JAN/2010 */
#if EXX_MIX_DM
if (g_exx_switch) {
Simple_Mixing_DM(1,Mixing_weight,DM[0],DM[1],DM[2],
iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2],
g_exx, g_exx_DM[0], g_exx_DM[1], g_exx_DM[2]);
} else {
Simple_Mixing_DM(1,Mixing_weight,DM[0],DM[1],DM[2],
iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2],
NULL, NULL, NULL, NULL);
}
#else
Simple_Mixing_DM(1,Mixing_weight,DM[0],DM[1],DM[2],iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2]);
#endif
/*---------- until here */
}
}
/*******************************************************
Pulay's method
Residual Minimazation Method (RMM) using
Direct Inversion in the Iterative Subspace (DIIS)
*******************************************************/
else if (Mixing_switch==1){
if (SCF_iter==1){
DIIS_Mixing_DM(1,ResidualDM,iResidualDM);
}
else if (SCF_iter<=(Pulay_SCF-1)){
/*---------- added by TOYODA 18/JAN/2010 */
#if EXX_MIX_DM
if (g_exx_switch) {
Simple_Mixing_DM(1,Mixing_weight,DM[0],DM[1],DM[2],
iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2],
g_exx, g_exx_DM[0], g_exx_DM[1], g_exx_DM[2]);
} else {
Simple_Mixing_DM(1,Mixing_weight,DM[0],DM[1],DM[2],
iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2],
NULL, NULL, NULL, NULL);
}
#else
Simple_Mixing_DM(1,Mixing_weight,DM[0],DM[1],DM[2],iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2]);
#endif
/*---------- until here */
}
else if (SCF_iter==Pulay_SCF)
DIIS_Mixing_DM(2,ResidualDM,iResidualDM);
else
DIIS_Mixing_DM(SCF_iter-(Pulay_SCF-2),ResidualDM,iResidualDM);
}
/*********************************************************
Guaranteed-Reduction Pulay's method (GR-Pulay method)
*********************************************************/
else if (Mixing_switch==2){
if (SCF_iter==1){
GR_Pulay_DM(1,ResidualDM);
}
else if (SCF_iter<=(Pulay_SCF-1))
/*---------- added by TOYODA 18/JAN/2010 */
#if EXX_MIX_DM
if (g_exx_switch) {
Simple_Mixing_DM(1,Mixing_weight,DM[0],DM[1],DM[2],
iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2],
g_exx, g_exx_DM[0], g_exx_DM[1], g_exx_DM[2]);
} else {
Simple_Mixing_DM(1,Mixing_weight,DM[0],DM[1],DM[2],
iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2],
NULL, NULL, NULL, NULL);
}
#else
Simple_Mixing_DM(1,Mixing_weight,DM[0],DM[1],DM[2],iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2]);
#endif
/*---------- until here */
else if (SCF_iter==Pulay_SCF)
GR_Pulay_DM(2,ResidualDM);
else
GR_Pulay_DM(SCF_iter-(Pulay_SCF-2),ResidualDM);
}
/*********************************************************
Kerker simple mixing in k-space
*********************************************************/
else if (Mixing_switch==3){
if (MD_iter==1 && SCF_iter0==1 && SucceedReadingDMfile==0){
Kerker_Mixing_Rhok(0, Mixing_weight,
ReRhok,ImRhok,
Residual_ReRhok,Residual_ImRhok,
ReVk,ImVk,ReRhoAtomk,ImRhoAtomk);
}
else if (MD_iter==1 && SCF_iter==1){
Kerker_Mixing_Rhok(0, Mixing_weight,
ReRhok,ImRhok,
Residual_ReRhok,Residual_ImRhok,
ReVk,ImVk,ReRhoAtomk,ImRhoAtomk);
}
else if ( (SCF_iter%30)==1) {
Kerker_Mixing_Rhok(1,Max_Mixing_weight,
ReRhok,ImRhok,
Residual_ReRhok,Residual_ImRhok,
ReVk,ImVk,ReRhoAtomk,ImRhoAtomk);
}
else{
Kerker_Mixing_Rhok(1,Mixing_weight,
ReRhok,ImRhok,
Residual_ReRhok,Residual_ImRhok,
ReVk,ImVk,ReRhoAtomk,ImRhoAtomk);
}
}
/*********************************************************
RMM-DIIS mixing with Kerker's weighting factor in k-space
*********************************************************/
else if (Mixing_switch==4){
if (MD_iter==1 && SCF_iter==1){
Kerker_Mixing_Rhok(0,Mixing_weight,
ReRhok,ImRhok,
Residual_ReRhok,Residual_ImRhok,
ReVk,ImVk,ReRhoAtomk,ImRhoAtomk);
}
else if (SCF_iter<Pulay_SCF){
Kerker_Mixing_Rhok(1,Mixing_weight,
ReRhok,ImRhok,
Residual_ReRhok,Residual_ImRhok,
ReVk,ImVk,ReRhoAtomk,ImRhoAtomk);
}
else{
if (6<SCF_iter){
DIIS_Mixing_Rhok(SCF_iter-(Pulay_SCF-3),
Mixing_weight,
ReRhok,ImRhok,
Residual_ReRhok,Residual_ImRhok,
ReVk,ImVk,ReRhoAtomk,ImRhoAtomk);
}
else{
DIIS_Mixing_Rhok(SCF_iter,
Mixing_weight,
ReRhok,ImRhok,
Residual_ReRhok,Residual_ImRhok,
ReVk,ImVk,ReRhoAtomk,ImRhoAtomk);
}
}
}
/*******************************************************
ADIIS method:
Augmented Roothaan-Hall (ARH) energy function
+
Direct Inversion in the Iterative Subspace (DIIS)
*******************************************************/
else if (Mixing_switch==6){
if (SCF_iter<=(Pulay_SCF-1)){
Simple_Mixing_DM(1,Mixing_weight,DM[0],DM[1],DM[2],
iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2],
NULL, NULL, NULL, NULL);
}
else
ADIIS_Mixing_DM(SCF_iter-Pulay_SCF+2,ResidualDM,iResidualDM);
}
/*******************************************************
not supported
*******************************************************/
else {
printf("Mixing_switch=%i is not supported.\n",Mixing_switch);
MPI_Finalize();
exit(0);
}
/* if SCF_iter0==1, then NormRD[0]=1 */
if (SCF_iter0==1) NormRD[0] = 1.0;
MPI_Barrier(mpi_comm_level1);
dtime(&TEtime);
time0 = TEtime - TStime;
return time0;
}
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