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DEHam
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Fixed issues with OSX and int to real conversion (nt1 and nt2) now compiles and runs on osx. Added two examples

This commit is contained in:
vijay gopal chilkuri 2020-03-05 15:25:26 +01:00
parent ac24dd6dc1
commit 20390f5ad5
6 changed files with 34 additions and 7 deletions
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2
Makefile
View File

@ -52,5 +52,5 @@ ${OBJ_DIR}/ex1.o: ${SRC_DIR}/ex1.c
-${CC} ${SLEPC_INCLUDE} ${PETSC_CC_INCLUDES} -c -o $@ $< ${SLEPC_EPS_LIB}
${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 ${SLEPC_EPS_LIB}# -lifcore -lirc -lcomposerxe_gen_helpers_core_2.3
-${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}
# ${RM} ex1.o read2.o

14
examples/small.inp Normal file
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@ -0,0 +1,14 @@
8
140
1
1
0
true
1,2,3,1,2,3,4,5,6,7
2,3,4,8,7,6,5,6,7,8
1,1,1,2,2,2,2,3,3,3
.1430,-0.20,0.0000
.1430,-0.20,0.0000
-1.00,0.0,0.00
1
1

14
examples/three.inp Normal file
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@ -0,0 +1,14 @@
3
1
1
1
1
true
1,2,1,2,3,4,5
2,3,6,5,4,5,6
1,1,2,2,2,3,3
.1430,-0.20,0.0000
.1430,-0.20,0.0000
-1.00,0.0,0.00
1
1

7
src/ex1.c
View File

@ -123,9 +123,9 @@ int main(int argc,char **argv)
&getdata.FAM1,
tcol,
val);
if(i%getdata.npar == 0 && mpiid==0){
ierr = PetscPrintf(PETSC_COMM_WORLD," i: %d \n",i);CHKERRQ(ierr);
}
// if(i%getdata.npar == 0 && mpiid==0){
// ierr = PetscPrintf(PETSC_COMM_WORLD," i: %d \n",i);CHKERRQ(ierr);
// }
for(ll=0;ll<getdata.nnz;ll++){
for(kk=0;kk<tcountcol[ll]+1;kk++){
@ -164,7 +164,6 @@ int main(int argc,char **argv)
tol = 1.e-9;
maxit = 10000000;
ierr = EPSSetTolerances(eps,tol,maxit);CHKERRQ(ierr);
nev = 4;
ncv = 10;
mpd = 10;
nev = getdata.nroots;

2
src/nt1.irp.f
View File

@ -15,6 +15,6 @@ BEGIN_PROVIDER [integer(C_SIZE_T), nt1]
natom2 = fix_trou2 - fix_trou1
endif
endif
nt1= nint(gamma(real(natom2+1,16))/(gamma(real(natom2-ntrou+1,16))*gamma(real(ntrou+1,16))),selected_int_kind(16))
nt1= nint(gamma(1.0*(natom2+1))/(gamma(1.0*(natom2-ntrou+1))*gamma(1.0*(ntrou+1))),selected_int_kind(16))
write(6,*)'nt1',nt1
END_PROVIDER

2
src/nt2.irp.f
View File

@ -6,6 +6,6 @@ BEGIN_PROVIDER [integer(C_SIZE_T), nt2]
! call combin(idet2(1,nt2+1),natrest,ial0,nt2,32,jrangmax)
nt2= nint(gamma(real(natom-ntrou+1,16))/((gamma(real(nalpha+1,16))*gamma(real(nbeta+1,16)))),selected_int_kind(16))
nt2= nint(gamma(1.0*(natom-ntrou+1))/((gamma(1.0*(nalpha+1))*gamma(1.0*(nbeta+1)))),selected_int_kind(16))
print *,"nt2=",nt2
END_PROVIDER