mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 14:33:38 +01:00
328 lines
9.2 KiB
C
328 lines
9.2 KiB
C
#include <assert.h>
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#include "tree_utils.h"
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void buildTree(Tree *bftree,
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Node **inode,
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int isomo,
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int izeros,
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int icpl,
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int NSOMOMax,
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int MSmax){
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// Find the maximum parallel couplings 0
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// the maximum anti-parallel couplings 1
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int zeromax = MSmax + (NSOMOMax-MSmax)/2;
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int onemax = NSOMOMax - zeromax;
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// Exit condition
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if(isomo > NSOMOMax || icpl < 0 || izeros > zeromax ) return;
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// If we find a valid BF assign its address
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if(isomo == NSOMOMax && icpl == MSmax){
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(*inode)->addr = bftree->rootNode->addr;
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bftree->rootNode->addr += 1;
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return;
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}
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// Call 0 branch
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if(izeros+1 <= zeromax){
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if(((*inode)->C0) == NULL){
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((*inode)->C0) = malloc(sizeof(Node));
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(*(*inode)->C0) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 0, .iSOMO = isomo };
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buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
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}
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else buildTree(bftree, &(*inode)->C0, isomo+1, izeros+1, icpl+1, NSOMOMax, MSmax);
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}
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// Call 1 branch
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if(icpl-1 >=0){
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if(((*inode)->C1) == NULL){
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((*inode)->C1) = malloc(sizeof(Node));
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(*(*inode)->C1) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 1, .iSOMO = isomo };
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buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
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}
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else buildTree(bftree, &(*inode)->C1, isomo+1, izeros+0, icpl-1, NSOMOMax, MSmax);
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}
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return;
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}
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void buildTreeDriver(Tree *bftree, int NSOMO, int MS, int *NBF){
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int isomo = 0; // counts the total number of SOMO's
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int izeros= 0; // Counts the total number of parallel coupings (i.e. 0's)
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int icpl = 0; // keep track of the ith ms (cannot be -ve)
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int addr = 0; // Counts the total BF's
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assert(bftree->rootNode->addr == 0);
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buildTree(bftree, &(bftree->rootNode), isomo, izeros, icpl, NSOMO, MS);
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*NBF = bftree->rootNode->addr;
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}
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void getIthBF(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, int *vecBF){
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// Exit condition
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if(foundBF) return;
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if(isomo > NSOMOMax) return;
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if(inode == NULL) return;
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if(isomo == NSOMOMax){
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if(inode->addr == getaddr){
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int i;
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for(i = NSOMOMax-1; i > -1; i--){
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vecBF[i] = inode->cpl;
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inode = inode->PREV;
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}
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foundBF = true;
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return;
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}
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}
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// Recurse to C0
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if(inode->C0 != NULL){
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getIthBF(inode->C0, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
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}
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// Recurse to C1
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if(inode->C1 != NULL){
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getIthBF(inode->C1, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
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}
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return;
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}
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void getIthBFDriver(Tree *bftree, int NSOMOMax, int getaddr, int *vecBF){
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int isomo = 0;
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bool foundBF = false;
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getIthBF((bftree->rootNode), isomo, foundBF, NSOMOMax, getaddr, vecBF);
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}
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void genDets(Tree *dettree,
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Node **inode,
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int isomo,
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int izeros,
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int icpl,
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int NSOMOMax,
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int MSmax){
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// Find the maximum parallel couplings 0
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// the maximum anti-parallel couplings 1
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int zeromax = MSmax + (NSOMOMax-MSmax)/2;
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int onemax = NSOMOMax - zeromax;
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// Exit condition
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if(isomo > NSOMOMax || izeros > zeromax || abs(icpl) > onemax) return;
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// If we find a valid BF assign its address
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if(isomo == NSOMOMax){
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(*inode)->addr = dettree->rootNode->addr;
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dettree->rootNode->addr += 1;
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return;
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}
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// Call 0 branch
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if(((*inode)->C0) == NULL && izeros+1 <= zeromax){
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((*inode)->C0) = malloc(sizeof(Node));
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(*(*inode)->C0) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 0, .iSOMO = isomo };
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genDets(dettree, &(*inode)->C0, isomo+1, izeros+1, icpl+0, NSOMOMax, MSmax);
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}
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else genDets(dettree, &(*inode)->C0, isomo+1, izeros+1, icpl+0, NSOMOMax, MSmax);
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// Call 1 branch
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if(((*inode)->C1) == NULL && abs(icpl+1) <= onemax){
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((*inode)->C1) = malloc(sizeof(Node));
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(*(*inode)->C1) = (Node){ .C0 = NULL, .C1 = NULL, .PREV = *inode, .addr = -1, .cpl = 1, .iSOMO = isomo };
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genDets(dettree, &(*inode)->C1, isomo+1, izeros+0, icpl+1, NSOMOMax, MSmax);
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}
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else genDets(dettree, &(*inode)->C1, isomo+1, izeros+0, icpl+1, NSOMOMax, MSmax);
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return;
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}
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void genDetsDriver(Tree *dettree, int NSOMO, int MS, int *Ndets){
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int isomo = 0; // counts the total number of SOMO's
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int izeros= 0; // Counts the total number of parallel coupings (i.e. 0's)
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int icpl = 0; // keep track of the ith ms (cannot be -ve)
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int addr = 0; // Counts the total BF's
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genDets(dettree, &(dettree->rootNode), isomo, izeros, icpl, NSOMO, MS);
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*Ndets = dettree->rootNode->addr;
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}
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void getIthDet(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, int *vecBF){
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// Exit condition
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if(foundBF) return;
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if(isomo > NSOMOMax) return;
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if(inode == NULL) return;
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if(isomo == NSOMOMax){
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if(inode->addr == getaddr){
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int i;
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for(i = NSOMOMax-1; i > -1; i--){
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vecBF[i] = inode->cpl;
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inode = inode->PREV;
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}
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foundBF = true;
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return;
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}
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}
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// Recurse to C0
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if(inode->C0 != NULL){
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getIthDet(inode->C0, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
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}
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// Recurse to C1
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if(inode->C1 != NULL){
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getIthDet(inode->C1, isomo+1, foundBF, NSOMOMax, getaddr, vecBF);
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}
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return;
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}
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void getIthDetDriver(Tree *dettree, int NSOMOMax, int getaddr, int *vecBF){
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int isomo = 0;
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bool foundBF = false;
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getIthDet((dettree->rootNode), isomo, foundBF, NSOMOMax, getaddr, vecBF);
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}
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void findAddofDet(Node *inode, int isomo, bool foundDet, int NSOMOMax, int *inpdet, int *addr){
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// Exit condition
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if(foundDet) return;
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if(isomo == NSOMOMax){
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foundDet = true;
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*addr = inode->addr;
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return;
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}
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// Recurse to C0
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if(inpdet[isomo] == 0){
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if(inode->C0 != NULL){
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findAddofDet(inode->C0, isomo+1, foundDet, NSOMOMax, inpdet, addr);
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}
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else{
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*addr = -1;
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return;
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}
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}
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else{
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// Recurse to C1
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if(inode->C1 != NULL){
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findAddofDet(inode->C1, isomo+1, foundDet, NSOMOMax, inpdet, addr);
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}
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else{
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*addr = -1;
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return;
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}
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}
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return;
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}
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void findAddofDetDriver(Tree *dettree, int NSOMOMax, int *inpdet, int *addr){
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*addr = -1;
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int isomo = 0;
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bool foundDet = false;
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findAddofDet((dettree->rootNode), isomo, foundDet, NSOMOMax, inpdet, addr);
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}
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void getDetlist(Node *inode, int isomo, int NSOMOMax, int *vecBF, int *detlist){
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// Exit condition
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if(isomo > NSOMOMax) return;
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if(inode == NULL) return;
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if(isomo == NSOMOMax){
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int idet=0;
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int k;
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for(k=0;k<NSOMOMax;k++){
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if(vecBF[k] == 1) idet = idet | (1<<(NSOMOMax-1-k));
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}
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detlist[inode->addr]=idet;
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return;
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}
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// Recurse to C0
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if(inode->C0 != NULL){
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vecBF[isomo] = 0;
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getDetlist(inode->C0, isomo+1, NSOMOMax, vecBF, detlist);
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}
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// Recurse to C1
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if(inode->C1 != NULL){
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vecBF[isomo] = 1;
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getDetlist(inode->C1, isomo+1, NSOMOMax, vecBF, detlist);
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}
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return;
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}
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void getDetlistDriver(Tree *dettree, int NSOMOMax, int *detlist){
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int isomo = 0;
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int vecBF[NSOMOMax];
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if(dettree->rootNode->addr > 1) getDetlist((dettree->rootNode), isomo, NSOMOMax, vecBF, detlist);
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}
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void genDetBasis(Tree *dettree, int Isomo, int MS, int *ndets){
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int NSOMO=0;
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getSetBits(Isomo, &NSOMO);
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genDetsDriver(dettree, NSOMO, MS, ndets);
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// Closed shell case
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if(NSOMO==0) (*ndets) = 1;
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}
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void callBlasMatxMat(double *A, int rowA, int colA, double *B, int rowB, int colB, double *C, bool transA, bool transB){
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int m = rowA;
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int k = colA;
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int n = colB;
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double alpha = 1.0;
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double beta = 0.0;
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int val = 0;
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if (transA) val |= 0x1;
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if (transB) val |= 0x2;
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switch (val) {
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case 0: // notransA, notransB
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m = rowA;
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n = colB;
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k = colA;
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f_dgemm('N', 'N', n, m, k, alpha, B, n, A, k, beta, C, n);
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break;
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case 1: // transA, notransB
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m = colA;
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n = colB;
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k = rowA;
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f_dgemm('N', 'T', n, m, k, alpha, B, n, A, colA, beta, C, n);
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break;
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case 2: // notransA, transB
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//m = rowA;
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//n = rowB;
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//k = colB;
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m = rowA;
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n = rowB;
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k = colA;
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f_dgemm('T', 'N', n, m, k, alpha, B, colB, A, k, beta, C, n);
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break;
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case 3: // transA, transB
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m = colA;
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n = rowB;
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k = rowA;
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f_dgemm('T', 'T', n, m, k, alpha, B, colB, A, colA, beta, C, n);
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break;
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default:
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printf("Impossible !!!!\n");
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break;
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}
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}
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void printRealMatrix(double *orthoMatrix, int rows, int cols){
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int i,j;
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for(i=0;i<rows;++i){
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for(j=0;j<cols;++j){
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printf(" %3.5f ",orthoMatrix[i*cols + j]);
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}
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printf("\n");
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}
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}
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