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mirror of https://github.com/pfloos/quack synced 2024-06-15 01:35:29 +02:00

clean up pCCD

This commit is contained in:
Pierre-Francois Loos 2020-10-08 17:19:48 +02:00
parent 1c50739c98
commit 85fd543d1b
6 changed files with 46 additions and 54 deletions

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@ -1,11 +1,11 @@
# RHF UHF MOM
F T F
# MP2* MP3 MP2-F12
T F F
# MP2* MP3 MP2-F12
F F F
# CCD CCSD CCSD(T)
F F F
T F F
# drCCD rCCD lCCD pCCD
F F F F
F F F T
# CIS* CIS(D) CID CISD
F F F F
# RPA* RPAx* ppRPA
@ -13,7 +13,7 @@
# G0F2 evGF2 G0F3 evGF3
F F F F
# G0W0* evGW* qsGW
T F F
F F F
# G0T0 evGT qsGT
F F F
# MCMP2

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@ -5,7 +5,7 @@
# CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip
F T T T T
T T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
@ -13,6 +13,6 @@
# ACFDT: AC Kx XBS
T F T
# BSE: BSE dBSE dTDA evDyn
T F T F
T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

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@ -7,8 +7,8 @@ subroutine form_delta_OV(nC,nO,nV,nR,eO,eV,delta)
! Input variables
integer,intent(in) :: nC,nO,nV,nR
double precision,intent(in) :: eO(nO)
double precision,intent(in) :: eV(nV)
double precision,intent(in) :: eO(nO-nC)
double precision,intent(in) :: eV(nV-nR)
! Local variables
@ -18,7 +18,7 @@ subroutine form_delta_OV(nC,nO,nV,nR,eO,eV,delta)
double precision,intent(out) :: delta(nO,nV)
do i=nC+1,nO
do i=1,nO-nC
do a=1,nV-nR
delta(i,a) = eV(a) - eO(i)
enddo

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@ -23,7 +23,9 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
double precision :: Conv
double precision :: ECCD,EcCCD
double precision,allocatable :: delta_OOVV(:,:)
double precision,allocatable :: eO(:)
double precision,allocatable :: eV(:)
double precision,allocatable :: delta_OV(:,:)
double precision,allocatable :: OOOO(:,:)
double precision,allocatable :: OOVV(:,:)
@ -40,6 +42,7 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
double precision :: rcond
double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: t_diis(:,:)
double precision,external :: trace_matrix
! Hello world
@ -51,36 +54,28 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
! Form energy denominator
allocate(delta_OOVV(nO,nV))
allocate(eO(nO-nC),eV(nV-nR),delta_OV(nO-nC,nV-nR))
delta_OOVV(:,:) = 0d0
eO(:) = eHF(nC+1:nO)
eV(:) = eHF(nO+1:nBas-nR)
do i=nC+1,nO
do a=1,nV-nR
delta_OOVV(i,a) = 2d0*(eHF(nO+a) - eHF(i))
enddo
enddo
call form_delta_OV(nC,nO,nV,nR,eO,eV,delta_OV)
! Create integral batches
allocate(OOOO(nO,nO),OOVV(nO,nV),OVOV(nO,nV),OVVO(nO,nV),VVVV(nV,nV))
allocate(OOOO(nO-nC,nO-nC),OOVV(nO-nC,nV-nR),OVOV(nO-nC,nV-nR),OVVO(nO-nC,nV-nR),VVVV(nV-nR,nV-nR))
OOOO(:,:) = 0d0
OOVV(:,:) = 0d0
OVVO(:,:) = 0d0
VVVV(:,:) = 0d0
do i=nC+1,nO
do j=nC+1,nO
OOOO(i,j) = ERI(i,i,j,j)
do i=1,nO-nC
do j=1,nO-nC
OOOO(i,j) = ERI(nC+i,nC+i,nC+j,nC+j)
end do
end do
do i=nC+1,nO
do i=1,nO-nC
do a=1,nV-nR
OOVV(i,a) = ERI(i,i,nO+a,nO+a)
OVOV(i,a) = ERI(i,nO+a,i,nO+a)
OVVO(i,a) = ERI(i,nO+a,nO+a,i)
OOVV(i,a) = ERI(nC+i,nC+i,nO+a,nO+a)
OVOV(i,a) = ERI(nC+i,nO+a,nC+i,nO+a)
OVVO(i,a) = ERI(nC+i,nO+a,nO+a,nC+i)
end do
end do
@ -92,17 +87,17 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
! MP2 guess amplitudes
allocate(t(nO,nV))
allocate(t(nO-nC,nV-nR))
t(:,:) = - OOVV(:,:)/delta_OOVV(:,:)
t(:,:) = -0.5d0*OOVV(:,:)/delta_OV(:,:)
! Memory allocation for DIIS
allocate(error_diis(nO*nV,max_diis),t_diis(nO*nV,max_diis))
allocate(error_diis((nO-nC)*(nV-nR),max_diis),t_diis((nO-nC)*(nV-nR),max_diis))
! Initialization
allocate(r(nO,nV),y(nO,nO))
allocate(r(nO-nC,nV-nR),y(nO-nC,nO-nC))
Conv = 1d0
nSCF = 0
@ -130,24 +125,17 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
! Form intermediate array
y(:,:) = 0d0
do i=nC+1,nO
do j=nC+1,nO
do b=1,nV-nR
y(i,j) = y(i,j) + OOVV(j,b)*t(i,b)
end do
end do
end do
y(:,:) = matmul(t,transpose(OOVV))
! Compute residual
do i=nC+1,nO
do i=1,nO-nC
do a=1,nV-nR
r(i,a) = OOVV(i,a) + delta_OOVV(i,a)*t(i,a) &
r(i,a) = OOVV(i,a) + 2d0*delta_OV(i,a)*t(i,a) &
- 2d0*(2d0*OVOV(i,a) - OVVO(i,a) - OOVV(i,a)*t(i,a))*t(i,a)
do j=nC+1,nO
do j=1,nO-nC
r(i,a) = r(i,a) - 2d0*OOVV(j,a)*t(j,a)*t(i,a) + OOOO(j,i)*t(j,a) + y(i,j)*t(j,a)
end do
@ -164,16 +152,11 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
! Update amplitudes
t(:,:) = t(:,:) - r(:,:)/delta_OOVV(:,:)
t(:,:) = t(:,:) - 0.5d0*r(:,:)/delta_OV(:,:)
! Compute correlation energy
EcCCD = 0d0
do i=nC+1,nO
do a=1,nV-nR
EcCCD = EcCCD + t(i,a)*OOVV(i,a)
end do
end do
EcCCD = trace_matrix(nO,matmul(t,transpose(OOVV)))
! Dump results
@ -182,7 +165,7 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nO*nV,nO*nV,n_diis,error_diis,t_diis,-r/delta_OOVV,t)
call DIIS_extrapolation(rcond,nO*nV,nO*nV,n_diis,error_diis,t_diis,-0.5d0*r/delta_OV,t)
! Reset DIIS if required

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@ -268,6 +268,14 @@ program QuAcK
if(doRHF) then
! Check that RHF calculation is worth doing...
if(nO(1) /= nO(2)) then
write(*,*) ' !!! The system does not appear to be closed shell !!!'
write(*,*)
stop
end if
call cpu_time(start_HF)
call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int,X,ERHF,eHF,cHF,PHF)

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@ -0,0 +1 @@
*.mod