LCPQ/DEHam
2
0
Fork 0
mirror of https://github.com/LCPQ/DEHam synced 2024-12-22 04:13:44 +01:00
Code Issues Releases Wiki Activity

now calculates ntot automatically

Browse Source
This commit is contained in:
vijay gopal chilkuri 2018-01-28 18:41:28 +01:00
parent 9ebcefaa84
commit 900765665f
4 changed files with 50 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
Makefile
View File

@ -27,6 +27,9 @@ directories: ${OBJ_DIR} ${LIB_DIR} ${BIN_DIR}
${LIB_DIR}/irpf90.a: directories
cd ${SRC_DIR} && irpf90 init && $(MAKE) irpf90.a && cp irpf90.a ../${LIB_DIR}
${OBJ_DIR}/get_ntot.o: ${SRC_DIR}/get_ntot.c directories chkopts
${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o $@ $< ${SLEPC_EPS_LIB}
${OBJ_DIR}/read2.o: ${SRC_DIR}/read2.c directories chkopts
${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o $@ $< ${SLEPC_EPS_LIB}
@ -48,6 +51,6 @@ ${OBJ_DIR}/get_val_iaa2.o: ${SRC_DIR}/get_val_iaa2.c directories chkopts
${OBJ_DIR}/ex1.o: ${SRC_DIR}/ex1.c
-${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o $@ $< ${SLEPC_EPS_LIB}
${BIN_DIR}/ex1: ${OBJ_DIR}/read2.o ${OBJ_DIR}/get_s2_mov.o ${OBJ_DIR}/get_s2_cyclic.o ${OBJ_DIR}/get_s2.o ${OBJ_DIR}/get_dmat.o ${OBJ_DIR}/get_val_iaa2.o ${LIB_DIR}/irpf90.a ${OBJ_DIR}/ex1.o ${SRC_DIR}/read2.h ${SRC_DIR}/stimsyr.h chkopts
-${CLINKER} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -o ${BIN_DIR}/ex1 ${OBJ_DIR}/ex1.o ${OBJ_DIR}/read2.o ${OBJ_DIR}/get_s2.o ${OBJ_DIR}/get_s2_mov.o ${OBJ_DIR}/get_s2_cyclic.o ${OBJ_DIR}/get_dmat.o ${OBJ_DIR}/get_val_iaa2.o ${LIB_DIR}/irpf90.a ${SLEPC_EPS_LIB}# -lifcore -lirc -lcomposerxe_gen_helpers_core_2.3
${BIN_DIR}/ex1: ${OBJ_DIR}/get_ntot.o ${OBJ_DIR}/read2.o ${OBJ_DIR}/get_s2_mov.o ${OBJ_DIR}/get_s2_cyclic.o ${OBJ_DIR}/get_s2.o ${OBJ_DIR}/get_dmat.o ${OBJ_DIR}/get_val_iaa2.o ${LIB_DIR}/irpf90.a ${OBJ_DIR}/ex1.o ${SRC_DIR}/read2.h ${SRC_DIR}/get_ntot.h ${SRC_DIR}/stimsyr.h chkopts
-${CLINKER} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -o ${BIN_DIR}/ex1 ${OBJ_DIR}/ex1.o ${OBJ_DIR}/read2.o ${OBJ_DIR}/get_ntot.o ${OBJ_DIR}/get_s2.o ${OBJ_DIR}/get_s2_mov.o ${OBJ_DIR}/get_s2_cyclic.o ${OBJ_DIR}/get_dmat.o ${OBJ_DIR}/get_val_iaa2.o ${LIB_DIR}/irpf90.a ${SLEPC_EPS_LIB}# -lifcore -lirc -lcomposerxe_gen_helpers_core_2.3
# ${RM} ex1.o read2.o

6
src/ex1.c
View File

@ -4,6 +4,7 @@
#include "read2.h"
#include "stimsyr.h"
#include "get_s2.h"
#include "get_ntot.h"
#undef __FUNCT__
#define __FUNCT__ "main"
@ -44,6 +45,8 @@ int main(int argc,char **argv)
PetscInt nlocal;
Data_new(file, &getdata);
getdata.n = get_ntot(getdata.FAM1, getdata.natom, getdata.isz, getdata.ntrou, getdata.fix_trou1, getdata.fix_trou2);
nlocal = getdata.n/getdata.npar;
//printf("n=%ld\t nsites=%d\t nnz=%ld\t npar=%ld\t ntrou=%ld\t isz=%ld\n",getdata.n,getdata.natom, getdata.nnz,getdata.npar,getdata.ntrou,getdata.isz);
@ -89,9 +92,6 @@ int main(int argc,char **argv)
double nelfin, s2densfin;
double densmat2[getdata.natom][getdata.natom][getdata.natom][getdata.natom];
memset(densmat2, 0, sizeof(densmat2));
// fn = x^2+x^3
//PetscInt range[] ={165094,310638,438886,551954,651820,740324,819168,889916,953994,1012690,1067154,1118398,1167296,1214584,1260860,1306584,1352078,1517172,1662716,1790964,1904032,2003898,2092402,2171246,2241994,2306072,2364768,2419232,2470476,2519374,2566662,2612938,2658662,2704156,2869250,3014794,3143042,3256110,3355976,3444480,3523324,3594072,3658150,3716846,3771310,3822554,3871452,3918740,3965016,4010740,4056234,4221328,4366872,4495120,4608188,4708054,4796558,4875402,4946150,5010228,5068924,5123388,5174632,5223530,5270818,5317094,5362818,5408312,5573406,5718950,5847198,5960266,6060132,6148636,6227480,6298228,6362306,6421002,6475466,6526710,6575608,6622896,6669172,6714896,6760390,6925484,7071028,7199276,7312344,7412210,7500714,7579558,7650306,7714384,7773080,7827544,7878788,7927686,7974974,8021250,8066974,8112468,8277562,8423106,8551354,8664422,8764288,8852792,8931636,9002384,9066462,9125158,9179622,9230866,9279764,9327052,9373328,9419052,9464546,9629640,9775184,9903432,10016500,10116366,10204870,10283714,10354462,10418540,10477236,10531700,10582944,10631842,10679130,10725406,10771130,10816624,10981718,11127262,11255510,11368578,11468444,11556948,11635792,11706540,11770618,11829314,11883778,11935022,11983920,12031208,12077484,12123208,12168702,12333796,12479340,12607588,12720656,12820522,12909026,12987870,13058618,13122696,13181392,13235856,13287100,13335998,13383286,13429562,13475286,13520780,13685874,13831418,13959666,14072734,14172600,14261104,14339948,14410696,14474774,14533470,14587934,14639178,14688076,14735364,14781640,14827364,14872858,15037952,15183496,15311744,15424812,15524678,15613182,15692026,15762774,15826852,15885548,15940012,15991256,16040154,16087442,16133718,16179442,16224936};
SlepcInitialize(&argc,&argv,(char*)0,NULL);
ierr = PetscPrintf(PETSC_COMM_WORLD,"\n1-D t-J Eigenproblem, n=%D\n\n",getdata.n);CHKERRQ(ierr);

39
src/get_ntot.c Normal file
View File

@ -0,0 +1,39 @@
#include "get_ntot.h"
int get_ntot(_Bool FAM1, int natom, long int isz, long int ntrou, long int fix_trou1, long int fix_trou2){
int tnt1, tnt2;
int natom2;
if(FAM1){
if(fix_trou1 == fix_trou2){
natom2 = natom/2;
}
else{
natom2 = fix_trou2 - fix_trou1;
}
}
else{
natom2 = natom;
}
tnt1 = (int)exp(lgamma((double)(natom2+1)) - (lgamma((double)(natom2-ntrou+1)) + lgamma((double)(ntrou+1))));
int nalpha, nbeta;
if((((natom-ntrou) + 2*isz) % 2) == 0){
nalpha=(natom-ntrou+2*isz)/2;
nbeta=(natom -ntrou-2*isz)/2;
if(((natom-ntrou)/2) == isz){
nbeta=0;
}
}
else{
nalpha=(natom-ntrou+2*isz+1)/2;
nbeta=(natom -ntrou-2*isz-1)/2;
if(((natom-ntrou+1)/2) == isz){
nbeta=0;
}
}
tnt2 = (int) exp(lgamma((double)(natom-ntrou+1)) - (lgamma((double)(nalpha+1)) + lgamma((double)(nbeta+1))));
//printf("nalpha=%d nbeta=%d | | %d %d ntot=%d\n",nalpha, nbeta, tnt1, tnt2, tnt1*tnt2);
return tnt1*tnt2;
}

3
src/get_ntot.h Normal file
View File

@ -0,0 +1,3 @@
#include <tgmath.h>
int get_ntot(_Bool Fam1, int natom, long int isz, long int ntrou, long int fix_trou1, long int fix_trou2);