Modify mp2 option format

src/mp2.F90

@@ -37,6 +37,7 @@ subroutine calcrmp2(cmo,energymo,xint,nproc,myrank,mpi_comm, &
  real(8),intent(in) :: cmo(databasis%nao,databasis%nao), energymo(datamol%nmo)
  real(8),intent(in) :: xint(databasis%nshell*(databasis%nshell+1)/2)
  real(8) :: emp2st(2), emp2stsum(2)
+ character(len=5) cncore, cnvfz
 !
  nao= databasis%nao
  nshell= databasis%nshell
@@ -46,18 +47,20 @@ subroutine calcrmp2(cmo,energymo,xint,nproc,myrank,mpi_comm, &
  noac= datamol%neleca-datajob%ncore
  nvac= datamol%nmo-datamol%neleca-datajob%nvfz
  noac3= noac*(noac+1)/2
+ write(cncore,'(i0)') datajob%ncore
+ write(cnvfz ,'(i0)') datajob%nvfz
 !
  if(datacomp%master) then
- write(datacomp%iout,'(" ==============================================")')
+ write(datacomp%iout,'(" ================================================")')
  write(datacomp%iout,'(" MP2 calculation ")')
- write(datacomp%iout,'(" ==============================================")')
- write(datacomp%iout,'(" Ncore=",i4,",  Nvfz=",i4)') datajob%ncore, datajob%nvfz
- write(datacomp%iout,'(" ----------------------------------------------")')
+ write(datacomp%iout,'(" ================================================")')
+ write(datacomp%iout,'(" Ncore = ",a5,", Nvfz = ",a5)') cncore, cnvfz
+ write(datacomp%iout,'(" ------------------------------------------------")')
  write(datacomp%iout,'(" Number of basis functions =",i5)')nao
  write(datacomp%iout,'(" Number of basis shells =",i5)')nshell
  write(datacomp%iout,'(" Number of correlated occupied MOs =",i5)')noac
  write(datacomp%iout,'(" Number of active virtual MOs =",i5)')nvac
- write(datacomp%iout,'(" ----------------------------------------------")')
+ write(datacomp%iout,'(" ------------------------------------------------")')
  endif
 !
  icount= 0

src/mp2grad.F90

@@ -52,6 +52,7 @@ subroutine calcgradrmp2(cmo,energymo,xint,egrad,nproc,myrank, &
 & 'Os ','Ir ','Pt ','Au ','Hg ','Tl ','Pb ','Bi ','Po ','At ','Rn ','Fr ','Ra ','Ac ','Th ',&
 & 'Pa ','U ','Np ','Pu ','Am ','Cm ','Bk ','Cf ','Es ','Fm ','Md ','No ','Lr ','Rf ','Db ',&
 & 'Sg ','Bh ','Hs ','Mt ','Ds ','Rg ','Cn '/)
+ character(len=5) cncore, cnvfz, cmaxmp2diis, cmaxmp2iter
  data maxfunc/1,3,6,10,15,21,28,36/
 !
  nao= databasis%nao
@@ -67,18 +68,24 @@ subroutine calcgradrmp2(cmo,energymo,xint,egrad,nproc,myrank, &
  nvir= datamol%nmo-datamol%neleca
  noac= nocc-datajob%ncore
  nvac= nvir-datajob%nvfz
+ write(cncore,'(i0)') datajob%ncore
+ write(cnvfz ,'(i0)') datajob%nvfz
+ write(cmaxmp2diis,'(i0)') datajob%maxmp2diis
+ write(cmaxmp2iter,'(i0)') datajob%maxmp2iter
 !
  if(datacomp%master) then
- write(datacomp%iout,'(" ==============================================")')
+ write(datacomp%iout,'(" ================================================")')
  write(datacomp%iout,'(" MP2 energy gradient calculation ")')
- write(datacomp%iout,'(" ==============================================")')
- write(datacomp%iout,'(" Ncore=",i4,", Nvfz=",i4)') datajob%ncore, datajob%nvfz
- write(datacomp%iout,'(" ----------------------------------------------")')
+ write(datacomp%iout,'(" ================================================")')
+ write(datacomp%iout,'(" Ncore = ",a5," , Nvfz = ",a5)') cncore, cnvfz
+ write(datacomp%iout,'(" MaxMP2DIIS = ",a5," , MaxMP2Iter = ",a5)') cmaxmp2diis, cmaxmp2iter
+ write(datacomp%iout,'(" ThreshMP2CPHF=",1p,e9.2)') datajob%threshmp2cphf
+ write(datacomp%iout,'(" ------------------------------------------------")')
  write(datacomp%iout,'(" Number of basis functions =",i5)')nao
  write(datacomp%iout,'(" Number of basis shells =",i5)')nshell
  write(datacomp%iout,'(" Number of correlated occupied MOs =",i5)')noac
  write(datacomp%iout,'(" Number of active virtual MOs =",i5)')nvac
- write(datacomp%iout,'(" ----------------------------------------------")')
+ write(datacomp%iout,'(" ------------------------------------------------")')
  endif
 !
  icount= 0