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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
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@ -1,29 +1,39 @@
1 6
S 8 1.00
17880.0000000 0.0007380
2683.0000000 0.0056770
611.5000000 0.0288830
173.5000000 0.1085400
56.6400000 0.2909070
20.4200000 0.4483240
7.8100000 0.2580260
1.6530000 0.0150630
S 8 1.00
17880.0000000 -0.0001720
2683.0000000 -0.0013570
611.5000000 -0.0067370
173.5000000 -0.0276630
56.6400000 -0.0762080
20.4200000 -0.1752270
7.8100000 -0.1070380
1.6530000 0.5670500
1 10
S 9 1.00
6863.0000000 0.0002360
1030.0000000 0.0018260
234.7000000 0.0094520
66.5600000 0.0379570
21.6900000 0.1199650
7.7340000 0.2821620
2.9160000 0.4274040
1.1300000 0.2662780
0.1101000 -0.0072750
S 9 1.00
6863.0000000 -0.0000430
1030.0000000 -0.0003330
234.7000000 -0.0017360
66.5600000 -0.0070120
21.6900000 -0.0231260
7.7340000 -0.0581380
2.9160000 -0.1145560
1.1300000 -0.1359080
0.1101000 0.5774410
S 1 1.00
0.4869000 1.0000000
0.2577000 1.0000000
S 1 1.00
0.0440900 1.0000000
P 3 1.00
28.3900000 0.0460870
6.2700000 0.2401810
1.6950000 0.5087440
7.4360000 0.0107360
1.5770000 0.0628540
0.4352000 0.2481800
P 1 1.00
0.4317000 1.0000000
0.1438000 1.0000000
P 1 1.00
0.0499400 1.0000000
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
1 5 5 0 0
1 2 2 0 0
# 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
S 8 1.00
17880.0000000 0.0007380
2683.0000000 0.0056770
611.5000000 0.0288830
173.5000000 0.1085400
56.6400000 0.2909070
20.4200000 0.4483240
7.8100000 0.2580260
1.6530000 0.0150630
S 8 1.00
17880.0000000 -0.0001720
2683.0000000 -0.0013570
611.5000000 -0.0067370
173.5000000 -0.0276630
56.6400000 -0.0762080
20.4200000 -0.1752270
7.8100000 -0.1070380
1.6530000 0.5670500
1 10
S 9 1.00
6863.0000000 0.0002360
1030.0000000 0.0018260
234.7000000 0.0094520
66.5600000 0.0379570
21.6900000 0.1199650
7.7340000 0.2821620
2.9160000 0.4274040
1.1300000 0.2662780
0.1101000 -0.0072750
S 9 1.00
6863.0000000 -0.0000430
1030.0000000 -0.0003330
234.7000000 -0.0017360
66.5600000 -0.0070120
21.6900000 -0.0231260
7.7340000 -0.0581380
2.9160000 -0.1145560
1.1300000 -0.1359080
0.1101000 0.5774410
S 1 1.00
0.4869000 1.0000000
0.2577000 1.0000000
S 1 1.00
0.0440900 1.0000000
P 3 1.00
28.3900000 0.0460870
6.2700000 0.2401810
1.6950000 0.5087440
7.4360000 0.0107360
1.5770000 0.0628540
0.4352000 0.2481800
P 1 1.00
0.4317000 1.0000000
0.1438000 1.0000000
P 1 1.00
0.0499400 1.0000000
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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@ -0,0 +1,34 @@
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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@ -0,0 +1,34 @@
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