Cleaning

src/ao_two_e_ints/cholesky.irp.f

@@ -29,7 +29,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
   double precision, pointer        :: L(:,:), L_old(:,:)
 
 
-  double precision, parameter :: s = 1.d-2
+  double precision, parameter :: s = 3.d-2
   double precision, parameter :: dscale = 1.d0
 
   double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
@@ -135,7 +135,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
     L_old => L
     allocate(L(ndim,rank+nq), stat=ierr)
     if (ierr /= 0) then
-      print *,  irp_here, ': allocation failed : (Delta(np,nq))'
+      print *,  irp_here, ': allocation failed : (L(ndim,rank+nq))'
       stop -1
     endif
 

src/ccsd/ccsd_space_orb_sub.irp.f

@@ -1549,12 +1549,26 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
   double precision, allocatable :: X_vvvo(:,:,:), Y_vvvv(:,:,:)
   allocate(X_vvvo(nV,nV,nO), Y_vvvv(nV,nV,nV))
 !  ! B1(a,b,beta,gam) = cc_space_v_vvvv(a,b,beta,gam)
-  call gen_v_space(cc_nVa,cc_nVa,cc_nVa,1, cc_list_vir,cc_list_vir,cc_list_vir,(/ gam /), B1)
+
+  call gen_v_space(cc_nVa,cc_nVa,cc_nVa,1, &
+     cc_list_vir,cc_list_vir,cc_list_vir,(/ cc_list_vir(gam) /), B1)
+
 
   !$omp parallel &
   !$omp shared(nO,nV,B1,cc_space_v_vvvv,cc_space_v_vvov,X_vvvo,gam) &
   !$omp private(a,b,beta) &
   !$omp default(none)
+
+!  !$omp do
+!    do beta = 1, nV
+!      do b = 1, nV
+!        do a = 1, nV
+!          B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam)
+!        enddo
+!      enddo
+!    enddo
+!  !$omp end do nowait
+
   do i = 1, nO
     !$omp do
       do b = 1, nV

src/utils_cc/mo_integrals_cc.irp.f

@@ -99,36 +99,6 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
     enddo
     !$OMP END PARALLEL DO
 
-!    !$OMP PARALLEL &
-!    !$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,cholesky_mo_transp,cholesky_ao_num,v1) &
-!    !$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer,v2)&
-!    !$OMP DEFAULT(NONE)
-!    allocate(buffer(n1,n3,n2), v2(cholesky_ao_num,n2))
-!    !$OMP DO
-!    do i4 = 1, n4
-!      idx4 = list4(i4)
-!      do i2=1,n2
-!        idx2 = list2(i2)
-!        do k=1,cholesky_ao_num
-!          v2(k,i2) = cholesky_mo_transp(k,idx2,idx4)
-!        enddo
-!      enddo
-!      call dgemm('T','N', n1*n3, n2, cholesky_ao_num, 1.d0, &
-!         v1, cholesky_ao_num, &
-!         v2, cholesky_ao_num, 0.d0, buffer, n1*n3)
-!      do i3 = 1, n3
-!        do i2 = 1, n2
-!          do i1 = 1, n1
-!            v(i1,i2,i3,i4) = buffer(i1,i3,i2)
-!          enddo
-!        enddo
-!      enddo
-!    enddo
-!    !$OMP END DO
-!    deallocate(buffer, v2)
-!    !$OMP END PARALLEL
-!    deallocate(v1)
-
   else
     double precision              :: get_two_e_integral