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Removed taus

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This commit is contained in:
Anthony Scemama 2019-09-14 14:28:30 +02:00
parent 56c3466c42
commit 10ae28d78d
3 changed files with 14 additions and 24 deletions
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9
devel/cc/CCSD.irp.f
View File

@ -37,7 +37,6 @@ subroutine CCSD
double precision,allocatable :: r2(:,:,:,:) double precision,allocatable :: r2(:,:,:,:)
double precision,allocatable :: tau(:,:,:,:) double precision,allocatable :: tau(:,:,:,:)
double precision,allocatable :: taus(:,:,:,:)
! Hello world ! Hello world
@ -65,7 +64,7 @@ subroutine CCSD
! Guess amplitudes ! Guess amplitudes
allocate(tau(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num),taus(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)) allocate(tau(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num))
! Initialization ! Initialization
@ -76,7 +75,6 @@ subroutine CCSD
Conv = 1d0 Conv = 1d0
nSCF = 0 nSCF = 0
call form_taus_nc(taus)
call form_tau_nc (tau) call form_tau_nc (tau)
EcMP2 = 0.25d0*u_dot_v(OOVV,tau,size(OOVV)) EcMP2 = 0.25d0*u_dot_v(OOVV,tau,size(OOVV))
@ -100,7 +98,7 @@ subroutine CCSD
nSCF = nSCF + 1 nSCF = nSCF + 1
call form_cf_nc (taus, & call form_cf_nc ( &
spin_fock_matrix_mo_oo, & spin_fock_matrix_mo_oo, &
spin_fock_matrix_mo_ov, & spin_fock_matrix_mo_ov, &
spin_fock_matrix_mo_vv, & spin_fock_matrix_mo_vv, &
@ -127,7 +125,6 @@ subroutine CCSD
t2_cc(:,:,:,:) = t2_cc(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:) t2_cc(:,:,:,:) = t2_cc(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
TOUCH t1_cc t2_cc TOUCH t1_cc t2_cc
call form_taus_nc(taus)
call form_tau_nc (tau) call form_tau_nc (tau)
! Compute correlation energy ! Compute correlation energy
@ -166,7 +163,7 @@ subroutine CCSD
deallocate( & deallocate( &
cFvv,cFoo,cFov, & cFvv,cFoo,cFov, &
cWoooo,cWvvvv,cWovvo, & cWoooo,cWvvvv,cWovvo, &
tau,taus, & tau, &
r1,r2) r1,r2)
!------------------------------------------------------------------------ !------------------------------------------------------------------------

4
devel/cc/form_cF_nc.irp.f
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@ -1,4 +1,4 @@
subroutine form_cF_nc(taus,Foo,Fov,Fvv,cFoo,cFov,cFvv) subroutine form_cF_nc(Foo,Fov,Fvv,cFoo,cFov,cFvv)
! Compute F terms in CCSD ! Compute F terms in CCSD
@ -6,8 +6,6 @@ subroutine form_cF_nc(taus,Foo,Fov,Fvv,cFoo,cFov,cFvv)
! Input variables ! Input variables
double precision,intent(in) :: taus(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
double precision,intent(in) :: Foo(spin_occ_num,spin_occ_num) 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) :: Fov(spin_occ_num,spin_vir_num)
double precision,intent(in) :: Fvv(spin_vir_num,spin_vir_num) double precision,intent(in) :: Fvv(spin_vir_num,spin_vir_num)

25
devel/cc/form_taus_nc.irp.f
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@ -1,28 +1,23 @@
subroutine form_taus_nc(taus) BEGIN_PROVIDER [ double precision, taus, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)]
implicit none
BEGIN_DOC
! Tau_s
END_DOC
! Form tau in CCSD integer :: i,j,a,b
implicit none
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: taus(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num)
do b=1,spin_vir_num do b=1,spin_vir_num
do a=1,spin_vir_num do a=1,spin_vir_num
do j=1,spin_occ_num do j=1,spin_occ_num
do i=1,spin_occ_num do i=1,spin_occ_num
taus(i,j,a,b) = t2_cc(i,j,a,b) + 0.5d0*(t1_cc(i,a)*t1_cc(j,b) - t1_cc(i,b)*t1_cc(j,a)) taus(i,j,a,b) = t2_cc(i,j,a,b) + 0.5d0*( &
t1_cc(i,a)*t1_cc(j,b) - &
t1_cc(i,b)*t1_cc(j,a) )
enddo enddo
enddo enddo
enddo enddo
enddo enddo
end subroutine form_taus_nc END_PROVIDER