mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-12-22 20:34:05 +01:00
Curly Fock
This commit is contained in:
parent
3e6b874f9e
commit
8b131877c4
@ -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)
|
||||
|
||||
|
||||
@ -1,48 +1,31 @@
|
||||
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
|
||||
@ -50,48 +33,69 @@ subroutine form_cF_nc(Foo,Fov,Fvv,cFoo,cFov,cFvv)
|
||||
end do
|
||||
end do
|
||||
|
||||
! Occupied-virtual block
|
||||
END_PROVIDER
|
||||
|
||||
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
|
||||
|
||||
! Virtual-virtual block
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
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
|
||||
|
||||
Loading…
Reference in New Issue
Block a user