Modify memory requirement in mp2grad

cmsi · Aug 15, 2021 · ee839b7 · ee839b7
1 parent 3f4cbc1
commit ee839b7
Showing 1 changed file with 8 additions and 3 deletions.
diff --git a/src/mp2grad.F90 b/src/mp2grad.F90
@@ -24,6 +24,7 @@ subroutine calcgradrmp2(cmo,energymo,xint,egrad,nproc,myrank, &
 ! xint (Exchange integral matrix)
 ! Out : egrad (MP2 energy gradients)
 !
+!$ use omp_lib
  use modtype, only : typejob, typemol, typebasis, typecomp
  implicit none
  type(typejob),intent(in) :: datajob
@@ -36,7 +37,7 @@ subroutine calcgradrmp2(cmo,energymo,xint,egrad,nproc,myrank, &
  integer :: nocc2, nocc3, nvir2, nao, nshell, nao2, nao3
  integer :: mem1, mem2, mem2i, mem3, mem3i, mem4, mem5
  integer :: mem5i, mem6, memmin345, memmin16, msize, memmin3, memmin4, memmin5
- integer :: numi3, numi4, numi5, numi, npass, ii, jj
+ integer :: numi3, numi4, numi5, numi, npass, ii, jj, nthread
  real(8),parameter :: zero=0.0D+00, three=3.0D+00, p12=1.2D+00
  real(8),intent(in) :: cmo(databasis%nao,databasis%nao), energymo(databasis%nao)
  real(8),intent(in) :: xint(databasis%nshell*(databasis%nshell+1)/2)
@@ -68,6 +69,10 @@ subroutine calcgradrmp2(cmo,energymo,xint,egrad,nproc,myrank, &
  nvir= datamol%nmo-datamol%neleca
  noac= nocc-datajob%ncore
  nvac= nvir-datajob%nvfz
+ nthread= 1
+!$omp parallel
+!$ nthread= omp_get_num_threads()
+!$omp end parallel
  write(cncore,'(i0)') datajob%ncore
  write(cnvfz ,'(i0)') datajob%nvfz
  write(cmaxmp2diis,'(i0)') datajob%maxmp2diis
@@ -168,8 +173,8 @@ subroutine calcgradrmp2(cmo,energymo,xint,egrad,nproc,myrank, &
  mem3= nao*noac
  mem3i= maxdim**3+nao*maxdim**2
  mem4= 2*nproc*maxsize+nao2+nocc*nvac+2*numab*noac*numirecv+2*numab
- mem5= 2*nao2+nao*maxdim**2
- mem5i= nao*maxdim**2+nao
+ mem5= nao2+nao2*nthread+nao*maxdim**2
+ mem5i= nao*maxdim**2+nao*nthread
  mem6= 2*nocc*nvir+2*nao3+nshell*(nshell+1)/2+2*numov*datajob%maxmp2diis &
 & +datajob%maxmp2diis*(datajob%maxmp2diis+1)/2+2*nao2
 !