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@ -29,7 +29,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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double precision, pointer :: L(:,:), L_old(:,:)
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double precision, parameter :: s = 1.d-2
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double precision, parameter :: s = 3.d-2
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double precision, parameter :: dscale = 1.d0
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double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
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@ -135,7 +135,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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L_old => L
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allocate(L(ndim,rank+nq), stat=ierr)
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if (ierr /= 0) then
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print *, irp_here, ': allocation failed : (Delta(np,nq))'
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print *, irp_here, ': allocation failed : (L(ndim,rank+nq))'
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stop -1
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endif
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@ -1549,12 +1549,26 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
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double precision, allocatable :: X_vvvo(:,:,:), Y_vvvv(:,:,:)
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allocate(X_vvvo(nV,nV,nO), Y_vvvv(nV,nV,nV))
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! ! B1(a,b,beta,gam) = cc_space_v_vvvv(a,b,beta,gam)
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call gen_v_space(cc_nVa,cc_nVa,cc_nVa,1, cc_list_vir,cc_list_vir,cc_list_vir,(/ gam /), B1)
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call gen_v_space(cc_nVa,cc_nVa,cc_nVa,1, &
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cc_list_vir,cc_list_vir,cc_list_vir,(/ cc_list_vir(gam) /), B1)
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!$omp parallel &
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!$omp shared(nO,nV,B1,cc_space_v_vvvv,cc_space_v_vvov,X_vvvo,gam) &
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!$omp private(a,b,beta) &
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!$omp default(none)
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! !$omp do
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! do beta = 1, nV
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! do b = 1, nV
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! do a = 1, nV
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! B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam)
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! enddo
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! enddo
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! enddo
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! !$omp end do nowait
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do i = 1, nO
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!$omp do
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do b = 1, nV
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@ -99,36 +99,6 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
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enddo
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!$OMP END PARALLEL DO
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! !$OMP PARALLEL &
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! !$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,cholesky_mo_transp,cholesky_ao_num,v1) &
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! !$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer,v2)&
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! !$OMP DEFAULT(NONE)
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! allocate(buffer(n1,n3,n2), v2(cholesky_ao_num,n2))
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! !$OMP DO
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! do i4 = 1, n4
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! idx4 = list4(i4)
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! do i2=1,n2
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! idx2 = list2(i2)
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! do k=1,cholesky_ao_num
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! v2(k,i2) = cholesky_mo_transp(k,idx2,idx4)
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! enddo
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! enddo
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! call dgemm('T','N', n1*n3, n2, cholesky_ao_num, 1.d0, &
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! v1, cholesky_ao_num, &
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! v2, cholesky_ao_num, 0.d0, buffer, n1*n3)
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! do i3 = 1, n3
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! do i2 = 1, n2
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! do i1 = 1, n1
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! v(i1,i2,i3,i4) = buffer(i1,i3,i2)
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! enddo
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! enddo
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! enddo
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! enddo
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! !$OMP END DO
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! deallocate(buffer, v2)
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! !$OMP END PARALLEL
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! deallocate(v1)
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else
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double precision :: get_two_e_integral
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