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non-canonical CCSD

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This commit is contained in:
Pierre-Francois Loos 2019-09-11 14:47:18 +02:00
parent 9793c23357
commit 5ab11e50bb
10 changed files with 608 additions and 52 deletions
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60
input/basis
View File

@ -1,29 +1,39 @@
1 6 1 10
S 8 1.00 S 9 1.00
17880.0000000 0.0007380 6863.0000000 0.0002360
2683.0000000 0.0056770 1030.0000000 0.0018260
611.5000000 0.0288830 234.7000000 0.0094520
173.5000000 0.1085400 66.5600000 0.0379570
56.6400000 0.2909070 21.6900000 0.1199650
20.4200000 0.4483240 7.7340000 0.2821620
7.8100000 0.2580260 2.9160000 0.4274040
1.6530000 0.0150630 1.1300000 0.2662780
S 8 1.00 0.1101000 -0.0072750
17880.0000000 -0.0001720 S 9 1.00
2683.0000000 -0.0013570 6863.0000000 -0.0000430
611.5000000 -0.0067370 1030.0000000 -0.0003330
173.5000000 -0.0276630 234.7000000 -0.0017360
56.6400000 -0.0762080 66.5600000 -0.0070120
20.4200000 -0.1752270 21.6900000 -0.0231260
7.8100000 -0.1070380 7.7340000 -0.0581380
1.6530000 0.5670500 2.9160000 -0.1145560
1.1300000 -0.1359080
0.1101000 0.5774410
S 1 1.00 S 1 1.00
0.4869000 1.0000000 0.2577000 1.0000000
S 1 1.00
0.0440900 1.0000000
P 3 1.00 P 3 1.00
28.3900000 0.0460870 7.4360000 0.0107360
6.2700000 0.2401810 1.5770000 0.0628540
1.6950000 0.5087440 0.4352000 0.2481800
P 1 1.00 P 1 1.00
0.4317000 1.0000000 0.1438000 1.0000000
P 1 1.00
0.0499400 1.0000000
D 1 1.00 D 1 1.00
2.2020000 1.0000000 0.3480000 1.0000000
D 1 1.00
0.1803000 1.0000000
F 1 1.00
0.3250000 1.0000000

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 5 5 0 0 1 2 2 0 0
# Znuc x y z # Znuc x y z
Ne 0.0 0.0 0.0 Be 0.0 0.0 0.0

60
input/weight
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@ -1,29 +1,39 @@
1 6 1 10
S 8 1.00 S 9 1.00
17880.0000000 0.0007380 6863.0000000 0.0002360
2683.0000000 0.0056770 1030.0000000 0.0018260
611.5000000 0.0288830 234.7000000 0.0094520
173.5000000 0.1085400 66.5600000 0.0379570
56.6400000 0.2909070 21.6900000 0.1199650
20.4200000 0.4483240 7.7340000 0.2821620
7.8100000 0.2580260 2.9160000 0.4274040
1.6530000 0.0150630 1.1300000 0.2662780
S 8 1.00 0.1101000 -0.0072750
17880.0000000 -0.0001720 S 9 1.00
2683.0000000 -0.0013570 6863.0000000 -0.0000430
611.5000000 -0.0067370 1030.0000000 -0.0003330
173.5000000 -0.0276630 234.7000000 -0.0017360
56.6400000 -0.0762080 66.5600000 -0.0070120
20.4200000 -0.1752270 21.6900000 -0.0231260
7.8100000 -0.1070380 7.7340000 -0.0581380
1.6530000 0.5670500 2.9160000 -0.1145560
1.1300000 -0.1359080
0.1101000 0.5774410
S 1 1.00 S 1 1.00
0.4869000 1.0000000 0.2577000 1.0000000
S 1 1.00
0.0440900 1.0000000
P 3 1.00 P 3 1.00
28.3900000 0.0460870 7.4360000 0.0107360
6.2700000 0.2401810 1.5770000 0.0628540
1.6950000 0.5087440 0.4352000 0.2481800
P 1 1.00 P 1 1.00
0.4317000 1.0000000 0.1438000 1.0000000
P 1 1.00
0.0499400 1.0000000
D 1 1.00 D 1 1.00
2.2020000 1.0000000 0.3480000 1.0000000
D 1 1.00
0.1803000 1.0000000
F 1 1.00
0.3250000 1.0000000

56
src/QuAcK/CCSD_Ec_nc.f90 Normal file
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@ -0,0 +1,56 @@
subroutine CCSD_Ec_nc(nO,nV,t1,t2,Fov,OOVV,EcCCSD)
! Compute the CCSD correlatio energy in non-conanical form
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: t2(nO,nO,nV,nV)
double precision,intent(in) :: Fov(nO,nV)
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
! Local variables
integer :: i,j,a,b
! Output variables
double precision,intent(out) :: EcCCSD
! Compute CCSD correlation energy
EcCCSD = 0d0
! Singles contribution
do i=1,nO
do a=1,nO
EcCCSD = EcCCSD + Fov(i,a)*t1(i,a)
end do
end do
! Doubles contribution
do i=1,nO
do j=1,nO
do a=1,nO
do b=1,nO
EcCCSD = EcCCSD &
+ 0.5d0*OOVV(i,j,a,b)*t1(i,a)*t1(j,b) &
+ 0.25d0*OOVV(i,j,a,b)*t2(i,j,a,b)
end do
end do
end do
end do
end subroutine CCSD_Ec_nc

107
src/QuAcK/form_cF_nc.f90 Normal file
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@ -0,0 +1,107 @@
subroutine form_cF_nc(nO,nV,t1,taus,Foo,Fov,Fvv,OOOV,OOVV,OVVV,cFoo,cFov,cFvv)
! Compute F terms in CCSD
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: taus(nO,nO,nV,nV)
double precision,intent(in) :: Foo(nO,nO)
double precision,intent(in) :: Fov(nO,nV)
double precision,intent(in) :: Fvv(nV,nV)
double precision,intent(in) :: OOOV(nO,nO,nO,nV)
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
double precision,intent(in) :: OVVV(nO,nV,nV,nV)
! Local variables
integer :: i,j,m,n
integer :: a,b,e,f
double precision,external :: Kronecker_Delta
! Output variables
double precision,intent(out) :: cFoo(nO,nO)
double precision,intent(out) :: cFov(nO,nV)
double precision,intent(out) :: cFvv(nV,nV)
! Occupied-occupied block
do m=1,nO
do i=1,nO
cFoo(m,i) = (1d0 - Kronecker_delta(m,i))*Foo(m,i)
do e=1,nV
cFoo(m,i) = cFoo(m,i) + 0.5d0*t1(i,e)*Fov(m,e)
end do
do e=1,nV
do n=1,nO
cFoo(m,i) = cFoo(m,i) + t1(n,e)*OOOV(m,n,i,e)
end do
end do
do e=1,nV
do n=1,nO
do f=1,nV
cFoo(m,i) = cFoo(m,i) + 0.5d0*taus(i,n,e,f)*OOVV(m,n,e,f)
end do
end do
end do
end do
end do
! Occupied-virtual block
cFov(:,:) = Fov(:,:)
do m=1,nO
do e=1,nV
do n=1,nO
do f=1,nV
cFov(m,e) = cFov(m,e) + t1(n,f)*OOVV(m,n,e,f)
end do
end do
end do
end do
! Virtual-virtual block
do a=1,nV
do e=1,nV
cFvv(a,e) = (1d0 - Kronecker_delta(a,e))*Fvv(a,e)
do m=1,nO
cFvv(a,e) = cFvv(a,e) - 0.5d0*t1(m,a)*Fov(m,e)
end do
do m=1,nO
do f=1,nV
cFvv(a,e) = cFvv(a,e) + t1(m,f)*OVVV(m,a,f,e)
end do
end do
do m=1,nO
do n=1,nO
do f=1,nV
cFvv(a,e) = cFvv(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 subroutine form_cF_nc

114
src/QuAcK/form_cW_nc.f90 Normal file
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@ -0,0 +1,114 @@
subroutine form_cW_nc(nO,nV,t1,t2,tau,OOOO,OOOV,OOVO,OOVV,OVVO,OVVV,VOVV,VVVV,cWoooo,cWovvo,cWvvvv)
! Compute W terms in CCSD
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: t2(nO,nO,nV,nV)
double precision,intent(in) :: tau(nO,nO,nV,nV)
double precision,intent(in) :: OOOO(nO,nO,nO,nO)
double precision,intent(in) :: OOOV(nO,nO,nO,nV)
double precision,intent(in) :: OOVO(nO,nO,nV,nO)
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
double precision,intent(in) :: OVVO(nO,nV,nV,nO)
double precision,intent(in) :: OVVV(nO,nV,nV,nV)
double precision,intent(in) :: VOVV(nV,nO,nV,nV)
double precision,intent(in) :: VVVV(nV,nV,nV,nV)
! Local variables
integer :: i,j,m,n
integer :: a,b,e,f
double precision,external :: Kronecker_Delta
! Output variables
double precision,intent(out) :: cWoooo(nO,nO,nO,nO)
double precision,intent(out) :: cWovvo(nO,nV,nV,nO)
double precision,intent(out) :: cWvvvv(nV,nV,nV,nV)
! OOOO block
cWoooo(:,:,:,:) = OOOO(:,:,:,:)
do m=1,nO
do n=1,nO
do i=1,nO
do j=1,nO
do e=1,nV
cWoooo(m,n,i,j) = cWoooo(m,n,i,j) + t1(j,e)*OOOV(m,n,i,e) - t1(i,e)*OOOV(m,n,j,e)
end do
do e=1,nV
do f=1,nV
cWoooo(m,n,i,j) = cWoooo(m,n,i,j) + 0.25d0*tau(i,j,e,f)*OOVV(m,n,e,f)
end do
end do
end do
end do
end do
end do
! OVVO block
cWovvo(:,:,:,:) = OVVO(:,:,:,:)
do m=1,nO
do b=1,nV
do e=1,nV
do j=1,nO
do f=1,nV
cWovvo(m,b,e,j) = cWovvo(m,b,e,j) + t1(j,f)*OVVV(m,b,e,f)
end do
do n=1,nO
cWovvo(m,b,e,j) = cWovvo(m,b,e,j) - t1(n,b)*OOVO(m,n,e,j)
end do
do n=1,nO
do f=1,nV
cWovvo(m,b,e,j) = cWovvo(m,b,e,j) &
- ( 0.5d0*t2(j,n,f,b) - t1(j,f)*t1(n,b) )*OOVV(m,n,e,f)
end do
end do
end do
end do
end do
end do
! VVVV block
cWvvvv(:,:,:,:) = VVVV(:,:,:,:)
do a=1,nV
do b=1,nV
do e=1,nV
do f=1,nV
do m=1,nO
cWvvvv(a,b,e,f) = cWvvvv(a,b,e,f) - t1(m,b)*VOVV(a,m,e,f) + t1(m,a)*VOVV(b,m,e,f)
end do
do m=1,nO
do n=1,nO
cWvvvv(a,b,e,f) = cWvvvv(a,b,e,f) + 0.25d0*tau(m,n,a,b)*OOVV(m,n,e,f)
end do
end do
end do
end do
end do
end do
end subroutine form_cW_nc

82
src/QuAcK/form_r1_nc.f90 Normal file
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@ -0,0 +1,82 @@
subroutine form_r1_nc(nO,nV,t1,t2,delta_ov,Fov,cFoo,cFov,cFvv,OOVO,OVOV,OVVV,r1)
! Form residues for t1 in non-canonical CCSD
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: t2(nO,nO,nV,nV)
double precision,intent(in) :: delta_ov(nO,nV)
double precision,intent(in) :: Fov(nO,nV)
double precision,intent(in) :: cFoo(nO,nO)
double precision,intent(in) :: cFov(nO,nV)
double precision,intent(in) :: cFvv(nV,nV)
double precision,intent(in) :: OOVO(nO,nO,nV,nO)
double precision,intent(in) :: OVOV(nO,nV,nO,nV)
double precision,intent(in) :: OVVV(nO,nV,nV,nV)
! Local variables
integer :: i,j,m,n
integer :: a,b,e,f
! Output variables
double precision,intent(out) :: r1(nO,nV)
r1(:,:) = Fov(:,:)
do i=1,nO
do a=1,nV
do e=1,nV
r1(i,a) = r1(i,a) + t1(i,e)*cFvv(e,a)
end do
do m=1,nO
r1(i,a) = r1(i,a) - t1(m,a)*cFoo(m,i)
end do
do m=1,nO
do e=1,nV
r1(i,a) = r1(i,a) + t2(i,m,a,e)*cFov(m,e)
end do
end do
do n=1,nO
do f=1,nV
r1(i,a) = r1(i,a) - t1(n,f)*OVOV(n,a,i,f)
end do
end do
do m=1,nO
do e=1,nV
do f=1,nV
r1(i,a) = r1(i,a) - 0.5d0*t2(i,m,e,f)*OVVV(m,a,e,f)
end do
end do
end do
do m=1,nO
do n=1,nO
do e=1,nV
r1(i,a) = r1(i,a) - 0.5d0*t2(m,n,a,e)*OOVO(n,m,e,i)
end do
end do
end do
end do
end do
! Final expression for t1 residue
r1(:,:) = delta_ov(:,:)*t1(:,:) - r1(:,:)
end subroutine form_r1_nc

109
src/QuAcK/form_r2_nc.f90 Normal file
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@ -0,0 +1,109 @@
subroutine form_r2_nc(nO,nV,t1,t2,tau,delta_oovv,cFoo,cFov,cFvv,cWoooo,cWvvvv,cWovvo,OVOO,OOVV,OVVO,VVVO,r2)
! Form t2 residues in non-canonical CCSD
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: cFoo(nO,nO)
double precision,intent(in) :: cFov(nO,nV)
double precision,intent(in) :: cFvv(nV,nV)
double precision,intent(in) :: delta_oovv(nO,nO,nV,nV)
double precision,intent(in) :: cWoooo(nO,nO,nO,nO)
double precision,intent(in) :: cWvvvv(nV,nV,nV,nV)
double precision,intent(in) :: cWovvo(nO,nV,nV,nO)
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: t2(nO,nO,nV,nV)
double precision,intent(in) :: tau(nO,nO,nV,nV)
double precision,intent(in) :: OVOO(nO,nV,nO,nO)
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
double precision,intent(in) :: OVVO(nO,nV,nV,nO)
double precision,intent(in) :: VVVO(nV,nV,nV,nO)
! Local variables
integer :: i,j,m,n
integer :: a,b,e,f
! Output variables
double precision,intent(out) :: r2(nO,nO,nV,nV)
r2(:,:,:,:) = OOVV(:,:,:,:)
do i=1,nO
do j=1,nO
do a=1,nV
do b=1,nV
do e=1,nV
r2(i,j,a,b) = r2(i,j,a,b) + t2(i,j,a,e)*cFvv(b,e)
r2(i,j,a,b) = r2(i,j,a,b) - t2(i,j,b,e)*cFvv(a,e)
end do
do m=1,nO
do e=1,nV
r2(i,j,a,b) = r2(i,j,a,b) - 0.5d0*t2(i,j,a,e)*t1(m,b)*cFov(m,e)
r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*t2(i,j,b,e)*t1(m,a)*cFov(m,e)
end do
end do
do m=1,nO
r2(i,j,a,b) = r2(i,j,a,b) - t2(i,m,a,b)*cFoo(m,j)
r2(i,j,a,b) = r2(i,j,a,b) + t2(j,m,a,b)*cFoo(m,i)
end do
do m=1,nO
do e=1,nV
r2(i,j,a,b) = r2(i,j,a,b) - 0.5d0*t2(i,m,a,b)*t1(j,e)*cFov(m,e)
r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*t2(j,m,a,b)*t1(i,e)*cFov(m,e)
end do
end do
do m=1,nO
do n=1,nO
r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*tau(m,n,a,b)*cWoooo(m,n,i,j)
end do
end do
do e=1,nV
do f=1,nV
r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*tau(i,j,e,f)*cWvvvv(a,b,e,f)
end do
end do
do m=1,nO
do e=1,nV
r2(i,j,a,b) = r2(i,j,a,b) &
+ t2(i,m,a,e)*cWovvo(m,b,e,j) - t1(i,e)*t1(m,a)*OVVO(m,b,e,j) &
- t2(j,m,a,e)*cWovvo(m,b,e,i) + t1(j,e)*t1(m,a)*OVVO(m,b,e,i) &
- t2(i,m,b,e)*cWovvo(m,a,e,j) + t1(i,e)*t1(m,b)*OVVO(m,a,e,j) &
+ t2(j,m,b,e)*cWovvo(m,a,e,i) - t1(j,e)*t1(m,b)*OVVO(m,a,e,i)
end do
end do
do e=1,nV
r2(i,j,a,b) = r2(i,j,a,b) + t1(i,e)*VVVO(a,b,e,j) - t1(j,e)*VVVO(a,b,e,i)
end do
do m=1,nO
r2(i,j,a,b) = r2(i,j,a,b) - t1(m,a)*OVOO(m,b,i,j) + t1(m,b)*OVOO(m,a,i,j)
end do
end do
end do
end do
end do
! Final expression of the t2 residue
r2(:,:,:,:) = delta_oovv(:,:,:,:)*t2(:,:,:,:) - r2(:,:,:,:)
end subroutine form_r2_nc

34
src/QuAcK/form_tau_nc.f90 Normal file
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subroutine form_tau_nc(nO,nV,t1,t2,tau)
! Form tau in CCSD
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: t2(nO,nO,nV,nV)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: tau(nO,nO,nV,nV)
do i=1,nO
do j=1,nO
do a=1,nV
do b=1,nV
tau(i,j,a,b) = t2(i,j,a,b) + t1(i,a)*t1(j,b) - t1(i,b)*t1(j,a)
enddo
enddo
enddo
enddo
end subroutine form_tau_nc

34
src/QuAcK/form_taus_nc.f90 Normal file
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subroutine form_taus_nc(nO,nV,t1,t2,taus)
! Form tau in CCSD
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: t2(nO,nO,nV,nV)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: taus(nO,nO,nV,nV)
do i=1,nO
do j=1,nO
do a=1,nV
do b=1,nV
taus(i,j,a,b) = t2(i,j,a,b) + 0.5d0*(t1(i,a)*t1(j,b) - t1(i,b)*t1(j,a))
enddo
enddo
enddo
enddo
end subroutine form_taus_nc