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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-08 14:33:38 +01:00
qp2/src/csf/tree_utils.c

328 lines
9.2 KiB
C

#include <assert.h>
#include "tree_utils.h"
void buildTree(Tree *bftree,
Node **inode,
int isomo,
int izeros,
int icpl,
int NSOMOMax,
int MSmax){
// Find the maximum parallel couplings 0
// the maximum anti-parallel couplings 1
int zeromax = MSmax + (NSOMOMax-MSmax)/2;
int onemax = NSOMOMax - zeromax;
// Exit condition
if(isomo > NSOMOMax || icpl < 0 || izeros > zeromax ) return;
// If we find a valid BF assign its address
if(isomo == NSOMOMax && icpl == MSmax){
(*inode)->addr = bftree->rootNode->addr;
bftree->rootNode->addr += 1;
return;
}
// Call 0 branch
if(izeros+1 <= zeromax){
if(((*inode)->C0) == NULL){
((*inode)->C0) = malloc(sizeof(Node));
(*(*inode)->C0) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 0, .iSOMO = isomo };
buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
}
else buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
}
// Call 1 branch
if(icpl-1 >=0){
if(((*inode)->C1) == NULL){
((*inode)->C1) = malloc(sizeof(Node));
(*(*inode)->C1) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 1, .iSOMO = isomo };
buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
}
else buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
}
return;
}
void buildTreeDriver(Tree *bftree, int NSOMO, int MS, int *NBF){
int isomo = 0; // counts the total number of SOMO's
int izeros= 0; // Counts the total number of parallel coupings (i.e. 0's)
int icpl = 0; // keep track of the ith ms (cannot be -ve)
int addr = 0; // Counts the total BF's
assert(bftree->rootNode->addr == 0);
buildTree(bftree, &(bftree->rootNode), isomo, izeros, icpl, NSOMO, MS);
*NBF = bftree->rootNode->addr;
}
void getIthBF(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, int *vecBF){
// Exit condition
if(foundBF) return;
if(isomo > NSOMOMax) return;
if(inode == NULL) return;
if(isomo == NSOMOMax){
if(inode->addr == getaddr){
int i;
for(i = NSOMOMax-1; i > -1; i--){
vecBF[i] = inode->cpl;
inode = inode->PREV;
}
foundBF = true;
return;
}
}
// Recurse to C0
if(inode->C0 != NULL){
getIthBF(inode->C0, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
}
// Recurse to C1
if(inode->C1 != NULL){
getIthBF(inode->C1, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
}
return;
}
void getIthBFDriver(Tree *bftree, int NSOMOMax, int getaddr, int *vecBF){
int isomo = 0;
bool foundBF = false;
getIthBF((bftree->rootNode), isomo, foundBF, NSOMOMax, getaddr, vecBF);
}
void genDets(Tree *dettree,
Node **inode,
int isomo,
int izeros,
int icpl,
int NSOMOMax,
int MSmax){
// Find the maximum parallel couplings 0
// the maximum anti-parallel couplings 1
int zeromax = MSmax + (NSOMOMax-MSmax)/2;
int onemax = NSOMOMax - zeromax;
// Exit condition
if(isomo > NSOMOMax || izeros > zeromax || abs(icpl) > onemax) return;
// If we find a valid BF assign its address
if(isomo == NSOMOMax){
(*inode)->addr = dettree->rootNode->addr;
dettree->rootNode->addr += 1;
return;
}
// Call 0 branch
if(((*inode)->C0) == NULL && izeros+1 <= zeromax){
((*inode)->C0) = malloc(sizeof(Node));
(*(*inode)->C0) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 0, .iSOMO = isomo };
genDets(dettree, &(*inode)->C0, isomo+1, izeros+1, icpl+0, NSOMOMax, MSmax);
}
else genDets(dettree, &(*inode)->C0, isomo+1, izeros+1, icpl+0, NSOMOMax, MSmax);
// Call 1 branch
if(((*inode)->C1) == NULL && abs(icpl+1) <= onemax){
((*inode)->C1) = malloc(sizeof(Node));
(*(*inode)->C1) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 1, .iSOMO = isomo };
genDets(dettree, &(*inode)->C1, isomo+1, izeros+0, icpl+1, NSOMOMax, MSmax);
}
else genDets(dettree, &(*inode)->C1, isomo+1, izeros+0, icpl+1, NSOMOMax, MSmax);
return;
}
void genDetsDriver(Tree *dettree, int NSOMO, int MS, int *Ndets){
int isomo = 0; // counts the total number of SOMO's
int izeros= 0; // Counts the total number of parallel coupings (i.e. 0's)
int icpl = 0; // keep track of the ith ms (cannot be -ve)
int addr = 0; // Counts the total BF's
genDets(dettree, &(dettree->rootNode), isomo, izeros, icpl, NSOMO, MS);
*Ndets = dettree->rootNode->addr;
}
void getIthDet(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, int *vecBF){
// Exit condition
if(foundBF) return;
if(isomo > NSOMOMax) return;
if(inode == NULL) return;
if(isomo == NSOMOMax){
if(inode->addr == getaddr){
int i;
for(i = NSOMOMax-1; i > -1; i--){
vecBF[i] = inode->cpl;
inode = inode->PREV;
}
foundBF = true;
return;
}
}
// Recurse to C0
if(inode->C0 != NULL){
getIthDet(inode->C0, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
}
// Recurse to C1
if(inode->C1 != NULL){
getIthDet(inode->C1, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
}
return;
}
void getIthDetDriver(Tree *dettree, int NSOMOMax, int getaddr, int *vecBF){
int isomo = 0;
bool foundBF = false;
getIthDet((dettree->rootNode), isomo, foundBF, NSOMOMax, getaddr, vecBF);
}
void findAddofDet(Node *inode, int isomo, bool foundDet, int NSOMOMax, int *inpdet, int *addr){
// Exit condition
if(foundDet) return;
if(isomo == NSOMOMax){
foundDet = true;
*addr = inode->addr;
return;
}
// Recurse to C0
if(inpdet[isomo] == 0){
if(inode->C0 != NULL){
findAddofDet(inode->C0, isomo+1, foundDet, NSOMOMax, inpdet, addr);
}
else{
*addr = -1;
return;
}
}
else{
// Recurse to C1
if(inode->C1 != NULL){
findAddofDet(inode->C1, isomo+1, foundDet, NSOMOMax, inpdet, addr);
}
else{
*addr = -1;
return;
}
}
return;
}
void findAddofDetDriver(Tree *dettree, int NSOMOMax, int *inpdet, int *addr){
*addr = -1;
int isomo = 0;
bool foundDet = false;
findAddofDet((dettree->rootNode), isomo, foundDet, NSOMOMax, inpdet, addr);
}
void getDetlist(Node *inode, int isomo, int NSOMOMax, int *vecBF, int *detlist){
// Exit condition
if(isomo > NSOMOMax) return;
if(inode == NULL) return;
if(isomo == NSOMOMax){
int idet=0;
int k;
for(k=0;k<NSOMOMax;k++){
if(vecBF[k] == 1) idet = idet | (1<<(NSOMOMax-1-k));
}
detlist[inode->addr]=idet;
return;
}
// Recurse to C0
if(inode->C0 != NULL){
vecBF[isomo] = 0;
getDetlist(inode->C0, isomo+1, NSOMOMax, vecBF, detlist);
}
// Recurse to C1
if(inode->C1 != NULL){
vecBF[isomo] = 1;
getDetlist(inode->C1, isomo+1, NSOMOMax, vecBF, detlist);
}
return;
}
void getDetlistDriver(Tree *dettree, int NSOMOMax, int *detlist){
int isomo = 0;
int vecBF[NSOMOMax];
if(dettree->rootNode->addr > 1) getDetlist((dettree->rootNode), isomo, NSOMOMax, vecBF, detlist);
}
void genDetBasis(Tree *dettree, int Isomo, int MS, int *ndets){
int NSOMO=0;
getSetBits(Isomo, &NSOMO);
genDetsDriver(dettree, NSOMO, MS, ndets);
// Closed shell case
if(NSOMO==0) (*ndets) = 1;
}
void callBlasMatxMat(double *A, int rowA, int colA, double *B, int rowB, int colB, double *C, bool transA, bool transB){
int m = rowA;
int k = colA;
int n = colB;
double alpha = 1.0;
double beta = 0.0;
int val = 0;
if (transA) val |= 0x1;
if (transB) val |= 0x2;
switch (val) {
case 0: // notransA, notransB
m = rowA;
n = colB;
k = colA;
f_dgemm('N', 'N', n, m, k, alpha, B, n, A, k, beta, C, n);
break;
case 1: // transA, notransB
m = colA;
n = colB;
k = rowA;
f_dgemm('N', 'T', n, m, k, alpha, B, n, A, colA, beta, C, n);
break;
case 2: // notransA, transB
//m = rowA;
//n = rowB;
//k = colB;
m = rowA;
n = rowB;
k = colA;
f_dgemm('T', 'N', n, m, k, alpha, B, colB, A, k, beta, C, n);
break;
case 3: // transA, transB
m = colA;
n = rowB;
k = rowA;
f_dgemm('T', 'T', n, m, k, alpha, B, colB, A, colA, beta, C, n);
break;
default:
printf("Impossible !!!!\n");
break;
}
}
void printRealMatrix(double *orthoMatrix, int rows, int cols){
int i,j;
for(i=0;i<rows;++i){
for(j=0;j<cols;++j){
printf(" %3.5f ",orthoMatrix[i*cols + j]);
}
printf("\n");
}
}