From dc915d31d7b75b1e682cc7844efc7496e3c2bd9e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 23 Sep 2019 18:35:53 +0200 Subject: [PATCH] Optimized r1_cc --- devel/cc/r1_cc.irp.f | 79 ++++++++++++++++++++++++-------------------- 1 file changed, 44 insertions(+), 35 deletions(-) diff --git a/devel/cc/r1_cc.irp.f b/devel/cc/r1_cc.irp.f index 48a0053..48d48cc 100644 --- a/devel/cc/r1_cc.irp.f +++ b/devel/cc/r1_cc.irp.f @@ -9,48 +9,57 @@ BEGIN_PROVIDER [ double precision, r1_cc, (spin_occ_num,spin_vir_num) ] r1_cc(:,:) = spin_fock_matrix_mo_ov(:,:) - do i=1,spin_occ_num + call dgemm('N','T', & + spin_occ_num, spin_vir_num, spin_vir_num, & + 1.d0, t1_cc, size(t1_cc,1), & + c_spin_fock_matrix_mo_vv, size(c_spin_fock_matrix_mo_vv,1), & + 1.d0, r1_cc, size(r1_cc,1)) + + call dgemm('T','N', & + spin_occ_num, spin_vir_num, spin_occ_num, & + -1.d0, c_spin_fock_matrix_mo_oo, size(c_spin_fock_matrix_mo_oo,1),& + t1_cc, size(t1_cc,1), & + 1.d0, r1_cc, size(r1_cc,1)) + + + call dgemv('T', spin_occ_num*spin_vir_num, & + spin_occ_num*spin_vir_num, & + 1.d0, t2_cc2, spin_occ_num*spin_vir_num, & + c_spin_fock_matrix_mo_ov, 1, & + 1.d0, r1_cc, 1) + + do f=1,spin_vir_num do a=1,spin_vir_num - - do e=1,spin_vir_num - r1_cc(i,a) = r1_cc(i,a) + t1_cc(i,e)*c_spin_fock_matrix_mo_vv(a,e) - end do - - do m=1,spin_occ_num - r1_cc(i,a) = r1_cc(i,a) - t1_cc(m,a)*c_spin_fock_matrix_mo_oo(m,i) - end do - - do m=1,spin_occ_num - do e=1,spin_vir_num - r1_cc(i,a) = r1_cc(i,a) + t2_cc(i,m,a,e)*c_spin_fock_matrix_mo_ov(m,e) - end do - end do - - do n=1,spin_occ_num - do f=1,spin_vir_num + do i=1,spin_occ_num + do n=1,spin_occ_num r1_cc(i,a) = r1_cc(i,a) - t1_cc(n,f)*OVOV(n,a,i,f) end do end do - - do m=1,spin_occ_num - do e=1,spin_vir_num - do f=1,spin_vir_num - r1_cc(i,a) = r1_cc(i,a) - 0.5d0*t2_cc(i,m,e,f)*OVVV(m,a,e,f) - end do - end do - end do - - do m=1,spin_occ_num - do n=1,spin_occ_num - do e=1,spin_vir_num - r1_cc(i,a) = r1_cc(i,a) - 0.5d0*t2_cc(m,n,a,e)*OOVO(n,m,e,i) - end do - end do - end do - end do end do + call dgemv('T', spin_occ_num*spin_vir_num, & + spin_occ_num*spin_vir_num, & + -1.d0, OVOV, spin_occ_num*spin_vir_num, & + t1_cc, 1, & + 1.d0, r1_cc, 1) + + do e=1,spin_vir_num + do f=1,spin_vir_num + call dgemm('N','N', & + spin_occ_num, spin_vir_num, spin_occ_num, & + -0.5d0, t2_cc(1,1,e,f), spin_occ_num, & + OVVV(1,1,e,f), spin_occ_num, & + 1.d0, r1_cc, spin_occ_num) + enddo + enddo + + call dgemm('T','N', & + spin_occ_num, spin_vir_num, spin_occ_num*spin_occ_num*spin_vir_num, & + -0.5d0, OOVO, spin_occ_num*spin_occ_num*spin_vir_num, & + t2_cc, spin_occ_num*spin_occ_num*spin_vir_num, & + 1.d0, r1_cc, spin_occ_num) + ! Final expression for t1 residue r1_cc(:,:) = delta_ov(:,:)*t1_cc(:,:) - r1_cc(:,:)