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FC for CCD

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This commit is contained in:
Pierre-Francois Loos 2020-10-19 14:20:35 +02:00
parent a5cf80f709
commit efaf67b649
8 changed files with 83 additions and 82 deletions
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4
input/methods
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@ -1,9 +1,9 @@
# RHF UHF KS MOM # RHF UHF KS MOM
T F F F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F T F
# CCD CCSD CCSD(T)
F F F F F F
# CCD CCSD CCSD(T)
T F F
# drCCD rCCD lCCD pCCD # drCCD rCCD lCCD pCCD
F F F F F F F F
# CIS* CIS(D) CID CISD # CIS* CIS(D) CID CISD

31
src/CC/CCD.f90
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@ -90,11 +90,11 @@ subroutine CCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,e
! Form energy denominator ! Form energy denominator
allocate(eO(nO),eV(nV)) allocate(eO(nO-nC),eV(nV-nR))
allocate(delta_OOVV(nO,nO,nV,nV)) allocate(delta_OOVV(nO-nC,nO-nC,nV-nR,nV-nR))
eO(:) = seHF(1:nO) eO(:) = seHF(nC+1:nO)
eV(:) = seHF(nO+1:nBas) eV(:) = seHF(nO+1:nBas-nR)
call form_delta_OOVV(nC,nO,nV,nR,eO,eV,delta_OOVV) call form_delta_OOVV(nC,nO,nV,nR,eO,eV,delta_OOVV)
@ -102,18 +102,19 @@ subroutine CCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,e
! Create integral batches ! Create integral batches
allocate(OOOO(nO,nO,nO,nO),OOVV(nO,nO,nV,nV),OVOV(nO,nV,nO,nV),VVVV(nV,nV,nV,nV)) allocate(OOOO(nO-nC,nO-nC,nO-nC,nO-nC),OOVV(nO-nC,nO-nC,nV-nR,nV-nR), &
OVOV(nO-nC,nV-nR,nO-nC,nV-nR),VVVV(nV-nR,nV-nR,nV-nR,nV-nR))
OOOO(:,:,:,:) = dbERI( 1:nO , 1:nO , 1:nO , 1:nO ) OOOO(:,:,:,:) = dbERI(nC+1:nO ,nC+1:nO ,nC+1:nO ,nC+1:nO )
OOVV(:,:,:,:) = dbERI( 1:nO , 1:nO ,nO+1:nBas,nO+1:nBas) OOVV(:,:,:,:) = dbERI(nC+1:nO ,nC+1:nO ,nO+1:nBas-nR,nO+1:nBas-nR)
OVOV(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas, 1:nO ,nO+1:nBas) OVOV(:,:,:,:) = dbERI(nC+1:nO ,nO+1:nBas-nR,nC+1:nO ,nO+1:nBas-nR)
VVVV(:,:,:,:) = dbERI(nO+1:nBas,nO+1:nBas,nO+1:nBas,nO+1:nBas) VVVV(:,:,:,:) = dbERI(nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR)
deallocate(dbERI) deallocate(dbERI)
! MP2 guess amplitudes ! MP2 guess amplitudes
allocate(t2(nO,nO,nV,nV)) allocate(t2(nO-nC,nO-nC,nV-nR,nV-nR))
t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:) t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
@ -122,12 +123,12 @@ subroutine CCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,e
! Memory allocation for DIIS ! Memory allocation for DIIS
allocate(error_diis(nO*nO*nV*nV,max_diis),t_diis(nO*nO*nV*nV,max_diis)) allocate(error_diis((nO-nR)**2*(nV-nR)**2,max_diis),t_diis((nO-nR)**2*(nV-nR)**2,max_diis))
! Initialization ! Initialization
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV)) allocate(r2(nO-nC,nO-nC,nV-nR,nV-nR),u(nO-nC,nO-nC,nV-nR,nV-nR),v(nO-nC,nO-nC,nV-nR,nV-nR))
allocate(X1(nO,nO,nO,nO),X2(nV,nV),X3(nO,nO),X4(nO,nO,nV,nV)) allocate(X1(nO-nC,nO-nC,nO-nC,nO-nC),X2(nV-nR,nV-nR),X3(nO-nC,nO-nC),X4(nO-nC,nO-nC,nV-nR,nV-nR))
Conv = 1d0 Conv = 1d0
nSCF = 0 nSCF = 0
@ -171,7 +172,7 @@ subroutine CCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,e
! Check convergence ! Check convergence
Conv = maxval(abs(r2(nC+1:nO,nC+1:nO,1:nV-nR,1:nV-nR))) Conv = maxval(abs(r2(:,:,:,:)))
! Update amplitudes ! Update amplitudes
@ -190,7 +191,7 @@ subroutine CCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,e
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nO*nO*nV*nV,nO*nO*nV*nV,n_diis,error_diis,t_diis,-r2/delta_OOVV,t2) call DIIS_extrapolation(rcond,(nO-nC)**2*(nV-nR)**2,(nO-nC)**2*(nV-nR)**2,n_diis,error_diis,t_diis,-r2/delta_OOVV,t2)
! Reset DIIS if required ! Reset DIIS if required

8
src/CC/CCD_correlation_energy.f90
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@ -7,8 +7,8 @@ subroutine CCD_correlation_energy(nC,nO,nV,nR,OOVV,t2,EcCCD)
! Input variables ! Input variables
integer,intent(in) :: nC,nO,nV,nR integer,intent(in) :: nC,nO,nV,nR
double precision,intent(in) :: OOVV(nO,nO,nV,nV) double precision,intent(in) :: OOVV(nO-nC,nO-nC,nV-nR,nV-nR)
double precision,intent(in) :: t2(nO,nO,nV,nV) double precision,intent(in) :: t2(nO-nC,nO-nC,nV-nR,nV-nR)
! Local variables ! Local variables
@ -19,8 +19,8 @@ subroutine CCD_correlation_energy(nC,nO,nV,nR,OOVV,t2,EcCCD)
double precision,intent(out) :: EcCCD double precision,intent(out) :: EcCCD
EcCCD = 0d0 EcCCD = 0d0
do i=nC+1,nO do i=1,nO-nC
do j=nC+1,nO do j=1,nO-nC
do a=1,nV-nR do a=1,nV-nR
do b=1,nV-nR do b=1,nV-nR

12
src/CC/MP3_correlation_energy.f90
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@ -7,10 +7,10 @@ subroutine MP3_correlation_energy(nC,nO,nV,nR,OOVV,t2,v,delta_OOVV,EcMP3)
! Input variables ! Input variables
integer,intent(in) :: nC,nO,nV,nR integer,intent(in) :: nC,nO,nV,nR
double precision,intent(in) :: OOVV(nO,nO,nV,nV) double precision,intent(in) :: OOVV(nO-nC,nO-nC,nV-nR,nV-nR)
double precision,intent(in) :: t2(nO,nO,nV,nV) double precision,intent(in) :: t2(nO-nC,nO-nC,nV-nR,nV-nR)
double precision,intent(in) :: v(nO,nO,nV,nV) double precision,intent(in) :: v(nO-nC,nO-nC,nV-nR,nV-nR)
double precision,intent(in) :: delta_OOVV(nO,nO,nV,nV) double precision,intent(in) :: delta_OOVV(nO-nC,nO-nC,nV-nR,nV-nR)
! Local variables ! Local variables
@ -21,8 +21,8 @@ subroutine MP3_correlation_energy(nC,nO,nV,nR,OOVV,t2,v,delta_OOVV,EcMP3)
double precision,intent(out) :: EcMP3 double precision,intent(out) :: EcMP3
EcMP3 = 0d0 EcMP3 = 0d0
do i=nC+1,nO do i=1,nO-nC
do j=nC+1,nO do j=1,nO-nC
do a=1,nV-nR do a=1,nV-nR
do b=1,nV-nR do b=1,nV-nR

36
src/CC/form_X.f90
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@ -7,8 +7,8 @@ subroutine form_X(nC,nO,nV,nR,OOVV,t2,X1,X2,X3,X4)
! Input variables ! Input variables
integer,intent(in) :: nC,nO,nV,nR integer,intent(in) :: nC,nO,nV,nR
double precision,intent(in) :: t2(nO,nO,nV,nV) double precision,intent(in) :: t2(nO-nC,nO-nC,nV-nR,nV-nR)
double precision,intent(in) :: OOVV(nO,nO,nV,nV) double precision,intent(in) :: OOVV(nO-nC,nO-nC,nV-nR,nV-nR)
! Local variables ! Local variables
@ -17,10 +17,10 @@ subroutine form_X(nC,nO,nV,nR,OOVV,t2,X1,X2,X3,X4)
! Output variables ! Output variables
double precision,intent(out) :: X1(nO,nO,nO,nO) double precision,intent(out) :: X1(nO-nC,nO-nC,nO-nC,nO-nC)
double precision,intent(out) :: X2(nV,nV) double precision,intent(out) :: X2(nV-nR,nV-nR)
double precision,intent(out) :: X3(nO,nO) double precision,intent(out) :: X3(nO-nC,nO-nC)
double precision,intent(out) :: X4(nO,nO,nV,nV) double precision,intent(out) :: X4(nO-nC,nO-nC,nV-nR,nV-nR)
! Initialization ! Initialization
@ -31,10 +31,10 @@ subroutine form_X(nC,nO,nV,nR,OOVV,t2,X1,X2,X3,X4)
! Build X1 ! Build X1
do k=nC+1,nO do k=1,nO-nC
do l=nC+1,nO do l=1,nO-nC
do i=nC+1,nO do i=1,nO-nC
do j=nC+1,nO do j=1,nO-nC
do c=1,nV-nR do c=1,nV-nR
do d=1,nV-nR do d=1,nV-nR
X1(k,l,i,j) = X1(k,l,i,j) + OOVV(k,l,c,d)*t2(i,j,c,d) X1(k,l,i,j) = X1(k,l,i,j) + OOVV(k,l,c,d)*t2(i,j,c,d)
@ -49,8 +49,8 @@ subroutine form_X(nC,nO,nV,nR,OOVV,t2,X1,X2,X3,X4)
do b=1,nV-nR do b=1,nV-nR
do c=1,nV-nR do c=1,nV-nR
do k=nC+1,nO do k=1,nO-nC
do l=nC+1,nO do l=1,nO-nC
do d=1,nV-nR do d=1,nV-nR
X2(b,c) = X2(b,c) + OOVV(k,l,c,d)*t2(k,l,b,d) X2(b,c) = X2(b,c) + OOVV(k,l,c,d)*t2(k,l,b,d)
enddo enddo
@ -61,9 +61,9 @@ subroutine form_X(nC,nO,nV,nR,OOVV,t2,X1,X2,X3,X4)
! Build X3 ! Build X3
do k=nC+1,nO do k=1,nO-nC
do j=nC+1,nO do j=1,nO-nC
do l=nC+1,nO do l=1,nO-nC
do c=1,nV-nR do c=1,nV-nR
do d=1,nV-nR do d=1,nV-nR
X3(k,j) = X3(k,j) + OOVV(k,l,c,d)*t2(j,l,c,d) X3(k,j) = X3(k,j) + OOVV(k,l,c,d)*t2(j,l,c,d)
@ -75,11 +75,11 @@ subroutine form_X(nC,nO,nV,nR,OOVV,t2,X1,X2,X3,X4)
! Build X4 ! Build X4
do i=nC+1,nO do i=1,nO-nC
do l=nC+1,nO do l=1,nO-nC
do a=1,nV-nR do a=1,nV-nR
do d=1,nV-nR do d=1,nV-nR
do k=nC+1,nO do k=1,nO-nC
do c=1,nV-nR do c=1,nV-nR
X4(i,l,a,d) = X4(i,l,a,d) + OOVV(k,l,c,d)*t2(i,k,a,c) X4(i,l,a,d) = X4(i,l,a,d) + OOVV(k,l,c,d)*t2(i,k,a,c)
enddo enddo

10
src/CC/form_delta_OOVV.f90
View File

@ -7,8 +7,8 @@ subroutine form_delta_OOVV(nC,nO,nV,nR,eO,eV,delta)
! Input variables ! Input variables
integer,intent(in) :: nC,nO,nV,nR integer,intent(in) :: nC,nO,nV,nR
double precision,intent(in) :: eO(nO) double precision,intent(in) :: eO(nO-nC)
double precision,intent(in) :: eV(nV) double precision,intent(in) :: eV(nV-nR)
! Local variables ! Local variables
@ -16,10 +16,10 @@ subroutine form_delta_OOVV(nC,nO,nV,nR,eO,eV,delta)
! Output variables ! Output variables
double precision,intent(out) :: delta(nO,nO,nV,nV) double precision,intent(out) :: delta(nO-nC,nO-nC,nV-nR,nV-nR)
do i=nC+1,nO do i=1,nO-nC
do j=nC+1,nO do j=1,nO-nC
do a=1,nV-nR do a=1,nV-nR
do b=1,nV-nR do b=1,nV-nR

28
src/CC/form_u.f90
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@ -7,10 +7,10 @@ subroutine form_u(nC,nO,nV,nR,OOOO,VVVV,OVOV,t2,u)
! Input variables ! Input variables
integer,intent(in) :: nC,nO,nV,nR integer,intent(in) :: nC,nO,nV,nR
double precision,intent(in) :: t2(nO,nO,nV,nV) double precision,intent(in) :: t2(nO-nC,nO-nC,nV-nR,nV-nR)
double precision,intent(in) :: OOOO(nO,nO,nO,nO) double precision,intent(in) :: OOOO(nO-nC,nO-nC,nO-nC,nO-nC)
double precision,intent(in) :: VVVV(nV,nV,nV,nV) double precision,intent(in) :: VVVV(nV-nR,nV-nR,nV-nR,nV-nR)
double precision,intent(in) :: OVOV(nO,nV,nO,nV) double precision,intent(in) :: OVOV(nO-nC,nV-nR,nO-nC,nV-nR)
! Local variables ! Local variables
@ -19,12 +19,12 @@ subroutine form_u(nC,nO,nV,nR,OOOO,VVVV,OVOV,t2,u)
! Output variables ! Output variables
double precision,intent(out) :: u(nO,nO,nV,nV) double precision,intent(out) :: u(nO-nC,nO-nC,nV-nR,nV-nR)
u(:,:,:,:) = 0d0 u(:,:,:,:) = 0d0
do i=nC+1,nO do i=1,nO-nC
do j=nC+1,nO do j=1,nO-nC
do a=1,nV-nR do a=1,nV-nR
do b=1,nV-nR do b=1,nV-nR
do c=1,nV-nR do c=1,nV-nR
@ -37,10 +37,10 @@ subroutine form_u(nC,nO,nV,nR,OOOO,VVVV,OVOV,t2,u)
enddo enddo
enddo enddo
do i=nC+1,nO do i=1,nO-nC
do j=nC+1,nO do j=1,nO-nC
do k=nC+1,nO do k=1,nO-nC
do l=nC+1,nO do l=1,nO-nC
do a=1,nV-nR do a=1,nV-nR
do b=1,nV-nR do b=1,nV-nR
u(i,j,a,b) = u(i,j,a,b) + 0.5d0*OOOO(k,l,i,j)*t2(k,l,a,b) u(i,j,a,b) = u(i,j,a,b) + 0.5d0*OOOO(k,l,i,j)*t2(k,l,a,b)
@ -51,9 +51,9 @@ subroutine form_u(nC,nO,nV,nR,OOOO,VVVV,OVOV,t2,u)
enddo enddo
enddo enddo
do i=nC+1,nO do i=1,nO-nC
do j=nC+1,nO do j=1,nO-nC
do k=nC+1,nO do k=1,nO-nC
do a=1,nV-nR do a=1,nV-nR
do b=1,nV-nR do b=1,nV-nR
do c=1,nV-nR do c=1,nV-nR

36
src/CC/form_v.f90
View File

@ -7,11 +7,11 @@ subroutine form_v(nC,nO,nV,nR,X1,X2,X3,X4,t2,v)
! Input variables ! Input variables
integer,intent(in) :: nC,nO,nV,nR integer,intent(in) :: nC,nO,nV,nR
double precision,intent(in) :: t2(nO,nO,nV,nV) double precision,intent(in) :: t2(nO-nC,nO-nC,nV-nR,nV-nR)
double precision,intent(in) :: X1(nO,nO,nO,nO) double precision,intent(in) :: X1(nO-nC,nO-nC,nO-nC,nO-nC)
double precision,intent(in) :: X2(nV,nV) double precision,intent(in) :: X2(nV-nR,nV-nR)
double precision,intent(in) :: X3(nO,nO) double precision,intent(in) :: X3(nO-nC,nO-nC)
double precision,intent(in) :: X4(nO,nO,nV,nV) double precision,intent(in) :: X4(nO-nC,nO-nC,nV-nR,nV-nR)
! Local variables ! Local variables
@ -20,16 +20,16 @@ subroutine form_v(nC,nO,nV,nR,X1,X2,X3,X4,t2,v)
! Output variables ! Output variables
double precision,intent(out) :: v(nO,nO,nV,nV) double precision,intent(out) :: v(nO-nC,nO-nC,nV-nR,nV-nR)
v(:,:,:,:) = 0d0 v(:,:,:,:) = 0d0
do i=nC+1,nO do i=1,nO-nC
do j=nC+1,nO do j=1,nO-nC
do a=1,nV-nR do a=1,nV-nR
do b=1,nV-nR do b=1,nV-nR
do k=nC+1,nO do k=1,nO-nC
do l=nC+1,nO do l=1,nO-nC
v(i,j,a,b) = v(i,j,a,b) + 0.25d0*X1(k,l,i,j)*t2(k,l,a,b) v(i,j,a,b) = v(i,j,a,b) + 0.25d0*X1(k,l,i,j)*t2(k,l,a,b)
enddo enddo
enddo enddo
@ -38,8 +38,8 @@ subroutine form_v(nC,nO,nV,nR,X1,X2,X3,X4,t2,v)
enddo enddo
enddo enddo
do i=nC+1,nO do i=1,nO-nC
do j=nC+1,nO do j=1,nO-nC
do a=1,nV-nR do a=1,nV-nR
do b=1,nV-nR do b=1,nV-nR
do c=1,nV-nR do c=1,nV-nR
@ -50,11 +50,11 @@ subroutine form_v(nC,nO,nV,nR,X1,X2,X3,X4,t2,v)
enddo enddo
enddo enddo
do i=nC+1,nO do i=1,nO-nC
do j=nC+1,nO do j=1,nO-nC
do a=1,nV-nR do a=1,nV-nR
do b=1,nV-nR do b=1,nV-nR
do k=nC+1,nO do k=1,nO-nC
v(i,j,a,b) = v(i,j,a,b) - 0.5d0*(X3(k,j)*t2(i,k,a,b) + X3(k,i)*t2(k,j,a,b)) v(i,j,a,b) = v(i,j,a,b) - 0.5d0*(X3(k,j)*t2(i,k,a,b) + X3(k,i)*t2(k,j,a,b))
enddo enddo
enddo enddo
@ -62,11 +62,11 @@ subroutine form_v(nC,nO,nV,nR,X1,X2,X3,X4,t2,v)
enddo enddo
enddo enddo
do i=nC+1,nO do i=1,nO-nC
do j=nC+1,nO do j=1,nO-nC
do a=1,nV-nR do a=1,nV-nR
do b=1,nV-nR do b=1,nV-nR
do k=nC+1,nO do k=1,nO-nC
do c=1,nV-nR do c=1,nV-nR
v(i,j,a,b) = v(i,j,a,b) + (X4(i,k,a,c)*t2(j,k,b,c) + X4(i,k,b,c)*t2(k,j,a,c)) v(i,j,a,b) = v(i,j,a,b) + (X4(i,k,a,c)*t2(j,k,b,c) + X4(i,k,b,c)*t2(k,j,a,c))
enddo enddo