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Cleaning

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This commit is contained in:
Anthony Scemama 2019-09-14 15:06:02 +02:00
parent 34c08ae5a6
commit 1fa7c93458
3 changed files with 15 additions and 28 deletions
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8
devel/cc/CCSD.irp.f
View File

@ -21,7 +21,7 @@ subroutine CCSD
integer :: nSCF
double precision :: Conv
double precision :: EcMP2
double precision :: ECCSD,EcCCSD
double precision :: ECCSD
double precision :: EcCCT
double precision :: get_two_e_integral,u_dot_v
@ -83,10 +83,6 @@ subroutine CCSD
t2_cc(:,:,:,:) = t2_cc(:,:,:,:) - r2_cc(:,:,:,:)/delta_OOVV(:,:,:,:)
TOUCH t1_cc t2_cc
! Compute correlation energy
call CCSD_Ec_nc(spin_fock_matrix_mo_ov,EcCCSD)
! Dump results
ECCSD = ERHF + EcCCSD
@ -120,9 +116,7 @@ subroutine CCSD
!------------------------------------------------------------------------
if(doCCSDT) then
write(*,*) "Starting (T) calculation"
! call cpu_time(start_CCSDT)V
call CCSDT(EcCCT)
! call cpu_time(end_CCSDT)
call write_time(6)
! t_CCSDT = end_CCSDT - start_CCSDT

25
devel/cc/CCSD_Ec_nc.irp.f
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@ -1,23 +1,13 @@
subroutine CCSD_Ec_nc(Fov,EcCCSD)
! Compute the CCSD correlatio energy in non-conanical form
implicit none
! Input variables
double precision,intent(in) :: Fov(spin_occ_num,spin_vir_num)
BEGIN_PROVIDER [ double precision, EcCCSD ]
implicit none
BEGIN_DOC
! CCSD correlation energy in non-canonical form
END_DOC
! Local variables
integer :: i,j,a,b
! Output variables
double precision,intent(out) :: EcCCSD
! Compute CCSD correlation energy
EcCCSD = 0d0
! Singles contribution
@ -25,7 +15,7 @@ subroutine CCSD_Ec_nc(Fov,EcCCSD)
do i=1,spin_occ_num
do a=1,spin_vir_num
EcCCSD = EcCCSD + Fov(i,a)*t1_cc(i,a)
EcCCSD = EcCCSD + spin_fock_matrix_mo_ov(i,a)*t1_cc(i,a)
end do
end do
@ -46,4 +36,5 @@ subroutine CCSD_Ec_nc(Fov,EcCCSD)
end do
end do
end subroutine CCSD_Ec_nc
END_PROVIDER

10
devel/cc/r2_cc.irp.f
View File

@ -150,11 +150,13 @@ BEGIN_PROVIDER [ double precision, r2_cc, (spin_occ_num,spin_occ_num,spin_vir_nu
do b=1,spin_vir_num
do a=1,spin_vir_num
x = 0.5d0*cWvvvv(a,b,e,f)
do j=1,spin_occ_num
do i=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + x*tau_cc(i,j,e,f)
if (x /= 0.d0) then
do j=1,spin_occ_num
do i=1,spin_occ_num
r2_cc(i,j,a,b) = r2_cc(i,j,a,b) + x*tau_cc(i,j,e,f)
end do
end do
end do
endif
end do
end do
end do