From 8b131877c45f1f75324ef5e0707ad1b9253cc994 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 14 Sep 2019 14:42:46 +0200 Subject: [PATCH] Curly Fock --- devel/cc/CCSD.irp.f | 23 +++------ devel/cc/form_cF_nc.irp.f | 102 ++++++++++++++++++++------------------ 2 files changed, 60 insertions(+), 65 deletions(-) diff --git a/devel/cc/CCSD.irp.f b/devel/cc/CCSD.irp.f index 26b7c47..c7f4f93 100644 --- a/devel/cc/CCSD.irp.f +++ b/devel/cc/CCSD.irp.f @@ -25,10 +25,6 @@ subroutine CCSD double precision :: EcCCT double precision :: get_two_e_integral,u_dot_v - double precision,allocatable :: cFvv(:,:) - double precision,allocatable :: cFoo(:,:) - double precision,allocatable :: cFov(:,:) - double precision,allocatable :: cWoooo(:,:,:,:) double precision,allocatable :: cWvvvv(:,:,:,:) double precision,allocatable :: cWovvo(:,:,:,:) @@ -62,9 +58,11 @@ subroutine CCSD ! Initialization - allocate(cFvv(spin_vir_num,spin_vir_num),cFoo(spin_occ_num,spin_occ_num),cFov(spin_occ_num,spin_vir_num), & - cWoooo(spin_occ_num,spin_occ_num,spin_occ_num,spin_occ_num),cWvvvv(spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num),cWovvo(spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num), & - r1(spin_occ_num,spin_vir_num),r2(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)) + allocate(cWoooo(spin_occ_num,spin_occ_num,spin_occ_num,spin_occ_num), & + cWvvvv(spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num), & + cWovvo(spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num), & + r1(spin_occ_num,spin_vir_num), & + r2(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)) Conv = 1d0 nSCF = 0 @@ -90,20 +88,14 @@ subroutine CCSD nSCF = nSCF + 1 - call form_cf_nc ( & - spin_fock_matrix_mo_oo, & - spin_fock_matrix_mo_ov, & - spin_fock_matrix_mo_vv, & - cFoo,cFov,cFvv) - call form_cw_nc (cWoooo,cWovvo,cWvvvv) ! Compute residuals call form_r1_nc(spin_fock_matrix_mo_ov, & - cFoo,cFov,cFvv,r1) + c_spin_fock_matrix_mo_oo,c_spin_fock_matrix_mo_ov,c_spin_fock_matrix_mo_vv,r1) - call form_r2_nc(cFoo,cFov,cFvv, & + call form_r2_nc(c_spin_fock_matrix_mo_oo,c_spin_fock_matrix_mo_ov,c_spin_fock_matrix_mo_vv, & cWoooo,cWvvvv,cWovvo,r2) ! Check convergence @@ -150,7 +142,6 @@ subroutine CCSD ! Deallocate memory deallocate( & - cFvv,cFoo,cFov, & cWoooo,cWvvvv,cWovvo, & r1,r2) diff --git a/devel/cc/form_cF_nc.irp.f b/devel/cc/form_cF_nc.irp.f index ad5d298..0f9e492 100644 --- a/devel/cc/form_cF_nc.irp.f +++ b/devel/cc/form_cF_nc.irp.f @@ -1,97 +1,101 @@ -subroutine form_cF_nc(Foo,Fov,Fvv,cFoo,cFov,cFvv) - -! Compute F terms in CCSD - +BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_oo, (spin_occ_num,spin_occ_num) ] implicit none - -! Input variables - - double precision,intent(in) :: Foo(spin_occ_num,spin_occ_num) - double precision,intent(in) :: Fov(spin_occ_num,spin_vir_num) - double precision,intent(in) :: Fvv(spin_vir_num,spin_vir_num) - -! Local variables - - integer :: i,j,m,n - integer :: a,b,e,f - double precision,external :: Kronecker_Delta - -! Output variables - - double precision,intent(out) :: cFoo(spin_occ_num,spin_occ_num) - double precision,intent(out) :: cFov(spin_occ_num,spin_vir_num) - double precision,intent(out) :: cFvv(spin_vir_num,spin_vir_num) - -! Occupied-occupied block - + BEGIN_DOC + ! Curly F in Occupied-Occupied block + END_DOC + double precision,external :: Kronecker_Delta + integer :: i,j,m,n + integer :: a,b,e,f + do m=1,spin_occ_num do i=1,spin_occ_num - - cFoo(m,i) = (1d0 - Kronecker_delta(m,i))*Foo(m,i) - + + c_spin_fock_matrix_mo_oo(m,i) = (1d0 - Kronecker_delta(m,i))*spin_fock_matrix_mo_oo(m,i) + do e=1,spin_vir_num - cFoo(m,i) = cFoo(m,i) + 0.5d0*t1_cc(i,e)*Fov(m,e) + c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + 0.5d0*t1_cc(i,e)*spin_fock_matrix_mo_ov(m,e) end do - + do e=1,spin_vir_num do n=1,spin_occ_num - cFoo(m,i) = cFoo(m,i) + t1_cc(n,e)*OOOV(m,n,i,e) + c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + t1_cc(n,e)*OOOV(m,n,i,e) end do end do - + do e=1,spin_vir_num do n=1,spin_occ_num do f=1,spin_vir_num - cFoo(m,i) = cFoo(m,i) + 0.5d0*taus(i,n,e,f)*OOVV(m,n,e,f) + c_spin_fock_matrix_mo_oo(m,i) = c_spin_fock_matrix_mo_oo(m,i) + 0.5d0*taus(i,n,e,f)*OOVV(m,n,e,f) end do end do end do - + end do end do + +END_PROVIDER -! Occupied-virtual block - cFov(:,:) = Fov(:,:) +BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_ov, (spin_occ_num,spin_vir_num) ] + implicit none + BEGIN_DOC + ! Curly F in Occupied-Virtual block + END_DOC + + integer :: i,j,m,n + integer :: a,b,e,f + c_spin_fock_matrix_mo_ov(:,:) = spin_fock_matrix_mo_ov(:,:) + do m=1,spin_occ_num do e=1,spin_vir_num do n=1,spin_occ_num do f=1,spin_vir_num - cFov(m,e) = cFov(m,e) + t1_cc(n,f)*OOVV(m,n,e,f) + c_spin_fock_matrix_mo_ov(m,e) = c_spin_fock_matrix_mo_ov(m,e) + t1_cc(n,f)*OOVV(m,n,e,f) end do end do - + end do end do + +END_PROVIDER -! Virtual-virtual block + +BEGIN_PROVIDER [ double precision, c_spin_fock_matrix_mo_vv, (spin_vir_num,spin_vir_num) ] + implicit none + BEGIN_DOC + ! Curly F in Occupied-Virtual block + END_DOC + + double precision,external :: Kronecker_Delta + integer :: i,j,m,n + integer :: a,b,e,f do a=1,spin_vir_num do e=1,spin_vir_num - - cFvv(a,e) = (1d0 - Kronecker_delta(a,e))*Fvv(a,e) - + + c_spin_fock_matrix_mo_vv(a,e) = (1d0 - Kronecker_delta(a,e))*spin_fock_matrix_mo_vv(a,e) + do m=1,spin_occ_num - cFvv(a,e) = cFvv(a,e) - 0.5d0*t1_cc(m,a)*Fov(m,e) + c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) - 0.5d0*t1_cc(m,a)*spin_fock_matrix_mo_ov(m,e) end do - + do m=1,spin_occ_num do f=1,spin_vir_num - cFvv(a,e) = cFvv(a,e) + t1_cc(m,f)*OVVV(m,a,f,e) + c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) + t1_cc(m,f)*OVVV(m,a,f,e) end do end do - + do m=1,spin_occ_num do n=1,spin_occ_num do f=1,spin_vir_num - cFvv(a,e) = cFvv(a,e) - 0.5d0*taus(m,n,a,f)*OOVV(m,n,e,f) + c_spin_fock_matrix_mo_vv(a,e) = c_spin_fock_matrix_mo_vv(a,e) - 0.5d0*taus(m,n,a,f)*OOVV(m,n,e,f) end do end do end do - + end do end do +END_PROVIDER -end subroutine form_cF_nc