mirror of
https://github.com/LCPQ/DEHam
synced 2024-07-30 09:04:19 +02:00
Projection working for 6_2h.
This commit is contained in:
v1j4y
parent
51d2fb62ec
commit
0398124bfe
7
Makefile
7
Makefile
@ -45,12 +45,15 @@ ${OBJ_DIR}/get_s2_mov.o: ${SRC_DIR}/get_s2_mov.c directories chkopts
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${OBJ_DIR}/get_dmat.o: ${SRC_DIR}/get_dmat.c directories chkopts
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${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o $@ $< ${SLEPC_EPS_LIB}
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${OBJ_DIR}/get_proj.o: ${SRC_DIR}/get_proj.c directories chkopts
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${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o $@ $< ${SLEPC_EPS_LIB}
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${OBJ_DIR}/get_val_iaa2.o: ${SRC_DIR}/get_val_iaa2.c directories chkopts
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${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o $@ $< ${SLEPC_EPS_LIB}
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${OBJ_DIR}/ex1.o: ${SRC_DIR}/ex1.c
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-${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o $@ $< ${SLEPC_EPS_LIB}
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${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 ${SRC_DIR}/stimsyr.h chkopts
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-${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 ${SLEPC_EPS_LIB}
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${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_proj.o ${OBJ_DIR}/get_val_iaa2.o ${LIB_DIR}/irpf90.a ${OBJ_DIR}/ex1.o ${SRC_DIR}/read2.h ${SRC_DIR}/get_ntot.h ${SRC_DIR}/stimsyr.h chkopts
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-${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_proj.o ${OBJ_DIR}/get_val_iaa2.o ${LIB_DIR}/irpf90.a ${SLEPC_EPS_LIB}
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# ${RM} ex1.o read2.o
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31
src/ex1.c
31
src/ex1.c
@ -5,6 +5,7 @@
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#include "stimsyr.h"
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#include "get_s2.h"
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#include "get_ntot.h"
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#include "get_proj.h"
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#undef __FUNCT__
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#define __FUNCT__ "main"
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@ -84,13 +85,18 @@ int main(int argc,char **argv)
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//PetscInt idx_to[nlocal], idx_from[nlocal];
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PetscScalar *values;
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int ndim=(getdata.natom/2)*((getdata.natom/2)-1)/2;
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int ndimdmat2=(getdata.natom)*(getdata.natom)*(getdata.natom)*(getdata.natom);
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double a, b, c;
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double gamma_p = 0.0, gamma_m = 0.0;
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double gamma_pfin = 0.0, gamma_mfin = 0.0;
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double nel, s2dens;
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double nelfin, s2densfin;
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int nstates = getdata.ntrou*3;
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double projvec[getdata.nroots*nstates], weightproj=0.0;
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//double densmat2[getdata.natom][getdata.natom][getdata.natom][getdata.natom];
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//memset(densmat2, 0, sizeof(densmat2));
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////double *densmat2;
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////densmat2 = (double *)malloc(sizeof(double)*ndimdmat2);
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//memset(densmat2, 0, sizeof(double)*ndimdmat2);
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if(mpiid==0)printf("Initializing Slepc vars\n");
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ierr = PetscPrintf(PETSC_COMM_WORLD,"\n1-D t-J Eigenproblem, n=%D\n\n",getdata.n);CHKERRQ(ierr);
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@ -250,13 +256,17 @@ int main(int argc,char **argv)
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get_s2(xr, &Istart, &Iend, values, &getdata.natom, &norm, &norm2, &norm3, &norm4, &xymat, &xymat2, &xymat3, &xymat4, &weight3,
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&getdata.s21a1, &getdata.s21a2, &getdata.s21b1, &getdata.s21b2, &getdata.s22a1, &getdata.s22a2,
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&getdata.s22b1, &getdata.s22b2, &getdata.s23a1, &getdata.s23a2,
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&getdata.s23b1, &getdata.s23b2, &getdata.postrou, natomax);
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&getdata.s23b1, &getdata.s23b2, &getdata.postrou1, &getdata.postrou2, &getdata.postrou3, natomax);
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// get_s2_cyclic(xr, &Istart, &Iend, values, &getdata.natom, &norm, &norm2, &norm3, &norm4, &xymat, &xymat2, &xymat3, &xymat4,
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// &getdata.s21a1, &getdata.s21a2, &getdata.s21b1, &getdata.s21b2, &getdata.s22a1, &getdata.s22a2,
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// &getdata.s22b1, &getdata.s22b2, &getdata.s23a1, &getdata.s23a2,
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// &getdata.s23b1, &getdata.s23b2, &getdata.postrou, natomax);
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// get_1rdm(values, &Istart, &Iend, &getdata.natom, &trace1rdm, natomax);
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get_1rdm(values, &Istart, &Iend, &getdata.natom, &trace1rdm, natomax);
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//get_2rdm(values, &Istart, &Iend, &getdata.natom, &trace2rdm, densmat2, natomax);
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//get_2rdm(values, &Istart, &Iend, &getdata.natom, &trace2rdm, natomax);
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get_proj(values, &Istart, &Iend, &getdata.natom, i, projvec, natomax);
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weightproj = 0.0;
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for(ii=0;ii<6;++ii) weightproj += projvec[(i)*6 + ii]*projvec[(i)*6+ii];
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// analyse_(valxr, (Iend-Istart), &Istart, &Iend, &xymat, &norm);
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VecRestoreArray(vec2,&values);
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ierr = VecRestoreArray(xr, &valxr);CHKERRQ(ierr);
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@ -269,7 +279,7 @@ int main(int argc,char **argv)
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MPI_Reduce(&norm2, &normfin2, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
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MPI_Reduce(&norm3, &normfin3, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
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MPI_Reduce(&norm4, &normfin4, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
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// MPI_Reduce(&trace1rdm, &trace1rdmfin, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
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MPI_Reduce(&trace1rdm, &trace1rdmfin, 1, MPI_DOUBLE, MPI_SUM, 0, PETSC_COMM_WORLD);
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// printf("done calc densmat\n");
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// for(ll=0;ll<getdata.natom/2;ll++){
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// for(kk=0;kk<getdata.natom/2;kk++){
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@ -309,11 +319,11 @@ int main(int argc,char **argv)
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if(!mpiid){
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XS=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin/normfin)));
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// XS2=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin2/normfin2)));
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// XS3=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin3/normfin3)));
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XS2=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin2)));
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XS3=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin3)));
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XS4=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin4/normfin4)));
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XS2=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin2/normfin2)));
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XS3=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin3/normfin3)));
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// XS2=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin2)));
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// XS3=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin3)));
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// XS4=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin4)));
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XS4=(1.0/2.0)*(-1.0+sqrt(1.0+(4.0*xymatfin4/normfin4)));
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W3=weight3fin/normfin2;
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// W3=weight3fin;
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@ -337,7 +347,7 @@ int main(int argc,char **argv)
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if (im!=0.0) {
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ierr = PetscPrintf(PETSC_COMM_WORLD," %14f%+14fi %12g\n",(double)re,(double)im,(double)error);CHKERRQ(ierr);
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} else {
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ierr = PetscPrintf(PETSC_COMM_WORLD," %18f %12g %18f %18f %18f %18f\n",(double)re,(double)error,(double)XS,(double)XS2,(double)XS3, (double)W3);CHKERRQ(ierr);
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ierr = PetscPrintf(PETSC_COMM_WORLD," %18f %12g %18f %18f %18f %18f %18f %18f %18f %18f %18f %18f %18f\n",(double)re,(double)error,(double)XS,(double)XS2,(double)XS3, (double)XS4, (double)weightproj, (double)projvec[i*6 + 0], (double)projvec[i*6 + 1], (double)projvec[i*6 + 2], (double)projvec[i*6 + 3], (double)projvec[i*6 + 4], (double)projvec[i*6 + 5]);CHKERRQ(ierr);
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}
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VecScatterDestroy(&scatter);
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VecDestroy(&vec2);
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@ -345,6 +355,7 @@ int main(int argc,char **argv)
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ierr = PetscPrintf(PETSC_COMM_WORLD,"\n");CHKERRQ(ierr);
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}
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//free(densmat2);
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ierr = EPSDestroy(&eps);CHKERRQ(ierr);
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ierr = MatDestroy(&A);CHKERRQ(ierr);
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ierr = VecDestroy(&xr);CHKERRQ(ierr);
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@ -25,16 +25,19 @@
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*/
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void get_1rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom, PetscReal *trace1rdm, const int natomax){
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long int ideter[natomax];
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long int ideter2[natomax];
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int ideter[natomax];
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int ideter2[natomax];
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int kko,kok,kkio;
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long int ii;
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PetscInt iiii;
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long int iii;
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long int iaa2, iaa;
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int ndim=(*natom)*(*natom)/8-(*natom)/2;
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//int ndim=(*natom)*(*natom)/8-(*natom)/2;
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int ndim=(*natom)/2;
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double densmat[ndim][ndim];
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memset(densmat, 0, sizeof(densmat[0][0]) * ndim * ndim);
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memset(ideter , 0, sizeof(ideter[0] ) * natomax);
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memset(ideter2, 0, sizeof(ideter2[0]) * natomax);
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for(kko=0;kko<(*natom/2);kko++){
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for(kok=0;kok<(*natom/2);kok++){
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@ -54,17 +57,23 @@ void get_1rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom,
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densmat[kko][kok]=densmat[kko][kok]+valxr[iiii]*valxr[iaa2];
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}
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}
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if(kko == kok && ideter[kko] != 3){
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if(kko == kok && ideter[kko] != 3l){
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densmat[kko][kko]=densmat[kko][kko]+valxr[iiii]*valxr[iiii];
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}
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}
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if(kko == kok){
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*trace1rdm+=densmat[kko][kko];
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}
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}
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}
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//printf("\nDensmat 1body\n");
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//for(kko=0;kko<(*natom/2);kko++){
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// printf(" %4.4f ", densmat[kko][kko]);
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//}
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//printf("\n");
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} /** END **/
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/*
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@ -81,10 +90,11 @@ void get_1rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom,
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* =====
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* trace = trace
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*/
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void get_2rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom, PetscReal *trace2rdm, double densmat2[*natom][*natom][*natom][*natom], const int natomax){
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//void get_2rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom, PetscReal *trace2rdm, double densmat2[*natom][*natom][*natom][*natom], const int natomax){
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void get_2rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom, PetscReal *trace2rdm, const int natomax){
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long int ideter[natomax];
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long int ideter2[natomax];
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int ideter[natomax];
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int ideter2[natomax];
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int kko,kok,kkio;
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int mmo,mom,mmio;
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long int ii;
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@ -92,6 +102,12 @@ void get_2rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom,
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long int iii;
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long int iaa2, iaa;
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long int nrow=-1, ncol=-1;
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int ndimdmat2=(*natom)*(*natom)*(*natom)*(*natom)/16;
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double dmat2=0.0;
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double densmat2[*natom/2][*natom/2][*natom/2][*natom/2];
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//double *densmat2;
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//densmat2 = (double *)malloc(sizeof(double)*ndimdmat2);
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memset(densmat2, 0, sizeof(double)*ndimdmat2);
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//int ndim=(*natom/2)*((*natom/2)-1)/2;
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//double densmat2[ndim][ndim];
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//memset(densmat2, 0, sizeof(densmat2[0][0]) * ndim * ndim);
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@ -119,21 +135,28 @@ void get_2rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom,
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ideter2[kok]=ideter[mom];
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ideter2[mom]=3;
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adr_(ideter2, &iaa2);
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densmat2[kko][kok][mmo][mom]=densmat2[kko][kok][mmo][mom]+valxr[iiii]*valxr[iaa2];
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//densmat2[kko][kok][mmo][mom]=densmat2[kko][kok][mmo][mom]+valxr[iiii]*valxr[iaa2];
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}
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if(kko == mmo && kok == mom && ideter[kko]==3 && ideter[kok]==3 && kko != kok){
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densmat2[kko][kok][mmo][mom]=densmat2[kko][kok][mmo][mom]+valxr[iiii]*valxr[iiii];
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//densmat2[kko][kok][mmo][mom]=densmat2[kko][kok][mmo][mom]+valxr[iiii]*valxr[iiii];
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}
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if(kko == mmo && kok == mom && ideter[kko]==3 && ideter[kok]==3){
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dmat2 += valxr[iiii]*valxr[iiii];
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}
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}
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printf("%d\t%d\t%d\t%d\t%18f\n",kko,kok,mmo,mom,densmat2[kko][kok][mmo][mom]);
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if(kko == mmo && kok == mom)*trace2rdm+=densmat2[kko][kok][mmo][mom];
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if(kko == mmo && kok == mom){
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printf("%d\t%d\t%d\t%d\t%18f\n",kko,mmo,kok,mom,dmat2);
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//printf("%d\t%d\t%d\t%d\t%18f\n",kko,mmo,kok,mom,densmat2[kko][kok][mmo][mom]);
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}
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}
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}
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dmat2=0.0;
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}
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@ -6,4 +6,5 @@
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#include <string.h>
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void get_1rdm(PetscScalar *, PetscInt *, PetscInt *, int *, PetscReal *, const int natomax);
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void get_2rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom, PetscReal *trace2rdm, double densmat2[*natom][*natom][*natom][*natom], const int natomax);
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//void get_2rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom, PetscReal *trace2rdm, double densmat2[*natom][*natom][*natom][*natom], const int natomax);
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void get_2rdm(PetscScalar *valxr, PetscInt *Istart, PetscInt *Iend, int *natom, PetscReal *trace2rdm, const int natomax);
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10
src/get_s2.c
10
src/get_s2.c
@ -26,7 +26,7 @@ void get_s2(Vec xr, PetscInt *Istart, PetscInt *Iend, PetscScalar *valxr, int *n
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PetscReal *norm, PetscReal *norm2, PetscReal *norm3, PetscReal *norm4,
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PetscReal *xymat, PetscReal *xymat2, PetscReal *xymat3, PetscReal *xymat4, PetscReal *weight3,
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int *s21a1, int *s21a2, int *s21b1, int *s21b2, int *s22a1, int *s22a2,
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int *s22b1, int *s22b2, int *s23a1, int *s23a2, int *s23b1, int *s23b2, int *postrou, const int natomax){
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int *s22b1, int *s22b2, int *s23a1, int *s23a2, int *s23b1, int *s23b2, int *postrou1, int *postrou2, int *postrou3, const int natomax){
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long int iaa2, iaa;
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long int iii;
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int ideter[natomax];
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@ -91,9 +91,9 @@ void get_s2(Vec xr, PetscInt *Istart, PetscInt *Iend, PetscScalar *valxr, int *n
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pos3=kko;
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}
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}
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if(ntrouboit1==1 && pos1 == *postrou)okboit1=1;
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if(ntrouboit2==1 && pos2 == *postrou)okboit2=1;
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if(ntrouboit3==1 && pos3 == *postrou)okboit3=1;
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if(ntrouboit1==1 && pos1 == *postrou1)okboit1=1;
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if(ntrouboit2==1 && pos2 == *postrou2)okboit2=1;
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if(ntrouboit3==1 && pos3 == *postrou3)okboit3=1;
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if(okboit1){
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*norm2=*norm2+valxr[iiii]*valxr[iiii];
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}
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@ -681,6 +681,6 @@ void get_s2(Vec xr, PetscInt *Istart, PetscInt *Iend, PetscScalar *valxr, int *n
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ierr = PetscTime(&tt2);
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//printf(" norm = %18f weight = %18f weight/N = %18f tmpwe = %18f\n", *norm2, *weight3, *weight3/(*norm2),tmpwe);
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//printf(" norm = %18f %18f xymat = %18f %18f | %d %d %d %d %d\n", *norm, *norm3, *xymat, *xymat3, *s22a1, *s22a2, *s22b1, *s22b2, *postrou);
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//printf(" norm = %18f %18f %18f %18f xymat = %18f %18f %18f %18f | %d %d %d %d %d\n", *norm, *norm2, *norm3, *norm4, *xymat, *xymat2, *xymat3, *xymat4, *s21a1, *s21a2, *s21b1, *s21b2, *postrou);
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||||
//ierr = PetscPrintf(PETSC_COMM_WORLD," Time used for the s2 loop: %f\n",tt2-tt1);CHKERRQ(ierr);
|
||||
}
|
||||
|
||||
@ -4,8 +4,11 @@
|
||||
#include <ctype.h>
|
||||
#include <string.h>
|
||||
|
||||
void get_s2(Vec xr, PetscInt *Istart, PetscInt *Iend, PetscScalar *valxr, int *natom, PetscReal *norm, PetscReal *norm2, PetscReal *norm3, PetscReal *norm4, PetscReal *xymat, PetscReal *xymat2, PetscReal *xymat3, PetscReal *xymat4, PetscReal *weight3,
|
||||
int *s21a1, int *s21a2, int *s21b1, int *s21b2, int *s22a1, int *s22a2, int *s22b1, int *s22b2, int *s23a1, int *s23a2, int *s23b1, int *s23b2, int *postrou, const int natomax);
|
||||
void get_s2(Vec xr, PetscInt *Istart, PetscInt *Iend, PetscScalar *valxr, int *natom,
|
||||
PetscReal *norm, PetscReal *norm2, PetscReal *norm3, PetscReal *norm4,
|
||||
PetscReal *xymat, PetscReal *xymat2, PetscReal *xymat3, PetscReal *xymat4, PetscReal *weight3,
|
||||
int *s21a1, int *s21a2, int *s21b1, int *s21b2, int *s22a1, int *s22a2,
|
||||
int *s22b1, int *s22b2, int *s23a1, int *s23a2, int *s23b1, int *s23b2, int *postrou1, int *postrou2, int *postrou3, const int natomax);
|
||||
|
||||
void get_s2_mov(Vec, PetscInt *, PetscInt *, PetscScalar *, int *, PetscReal *, PetscReal *,PetscReal *, PetscReal *, PetscReal *, PetscReal *, PetscReal *, PetscReal *, PetscReal *,
|
||||
int *,
|
||||
|
||||
14
src/read2.c
14
src/read2.c
@ -34,7 +34,7 @@ void Data_new(FILE* file, Data* dat) {
|
||||
|
||||
/* note that fgets doesn't strip the terminating \n, checking its
|
||||
presence would allow to handle lines longer than sizeof(line) */
|
||||
if (count != 30){
|
||||
if (count != 32){
|
||||
count++;
|
||||
switch(count){
|
||||
case 1:
|
||||
@ -266,15 +266,21 @@ void Data_new(FILE* file, Data* dat) {
|
||||
dat->s23b2=atol(line);
|
||||
break;
|
||||
case 27:
|
||||
dat->postrou=atol(line);
|
||||
dat->postrou1=atol(line);
|
||||
break;
|
||||
case 28:
|
||||
dat->fix_trou1=atol(line);
|
||||
dat->postrou2=atol(line);
|
||||
break;
|
||||
case 29:
|
||||
dat->fix_trou2=atol(line);
|
||||
dat->postrou3=atol(line);
|
||||
break;
|
||||
case 30:
|
||||
dat->fix_trou1=atol(line);
|
||||
break;
|
||||
case 31:
|
||||
dat->fix_trou2=atol(line);
|
||||
break;
|
||||
case 32:
|
||||
dat->print_wf = atol(line);
|
||||
break;
|
||||
default:
|
||||
|
||||
@ -34,7 +34,9 @@ typedef struct {
|
||||
int s23a2;
|
||||
int s23b1;
|
||||
int s23b2;
|
||||
int postrou;
|
||||
int postrou1;
|
||||
int postrou2;
|
||||
int postrou3;
|
||||
long int fix_trou1;
|
||||
long int fix_trou2;
|
||||
long int print_wf;
|
||||
|
||||
Loading…
Reference in New Issue
Block a user