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DCD

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This commit is contained in:
Pierre-Francois Loos 2020-12-04 13:26:08 +01:00
parent 5b4dd9982c
commit 469475ef5f
5 changed files with 315 additions and 12 deletions
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6
input/methods
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@ -2,10 +2,10 @@
T F F F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD CCSD CCSD(T) # CCD DCD CCSD CCSD(T)
F F F T T F F
# drCCD rCCD lCCD pCCD # drCCD rCCD lCCD pCCD
F F F T F F F F
# CIS* CIS(D) CID CISD # CIS* CIS(D) CID CISD
F F F F F F F F
# RPA* RPAx* ppRPA # RPA* RPAx* ppRPA

4
input/options
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@ -9,9 +9,9 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 T 0.0 F F F F F 256 0.00001 T 5 T 0.00367493 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T T F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
F T T F F T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift

283
src/CC/DCD.f90 Normal file
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@ -0,0 +1,283 @@
subroutine DCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
! DCD module
implicit none
! Input variables
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
double precision,intent(in) :: ENuc,ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: nSCF
double precision :: Conv
double precision :: EcMP2,EcMP3,EcMP4
double precision :: EDCD,EcDCD
double precision,allocatable :: eO(:)
double precision,allocatable :: eV(:)
double precision,allocatable :: delta(:,:,:,:)
double precision,allocatable :: OOOO(:,:,:,:)
double precision,allocatable :: OOVV(:,:,:,:)
double precision,allocatable :: OVOV(:,:,:,:)
double precision,allocatable :: OVVO(:,:,:,:)
double precision,allocatable :: VVVV(:,:,:,:)
double precision,allocatable :: xO(:,:)
double precision,allocatable :: xV(:,:)
double precision,allocatable :: xOV(:,:,:,:)
double precision,allocatable :: r(:,:,:,:)
double precision,allocatable :: t(:,:,:,:)
double precision,allocatable :: tt(:,:,:,:)
integer :: n_diis
integer :: i,j,k,l
integer :: a,b,c,d
double precision :: rcond
double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: t_diis(:,:)
! Hello world
write(*,*)
write(*,*)'**************************************'
write(*,*)'| DCD calculation |'
write(*,*)'**************************************'
write(*,*)
! Form energy denominator
allocate(eO(nO-nC),eV(nV-nR))
allocate(delta(nO-nC,nO-nC,nV-nR,nV-nR))
eO(:) = eHF(nC+1:nO)
eV(:) = eHF(nO+1:nBas-nR)
call form_delta_OOVV(nC,nO,nV,nR,eO,eV,delta)
! Create integral batches
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), &
OVVO(nO-nC,nV-nR,nV-nR,nO-nC), &
VVVV(nV-nR,nV-nR,nV-nR,nV-nR))
OOOO(:,:,:,:) = ERI(nC+1:nO ,nC+1:nO ,nC+1:nO ,nC+1:nO )
OOVV(:,:,:,:) = ERI(nC+1:nO ,nC+1:nO ,nO+1:nBas-nR,nO+1:nBas-nR)
OVOV(:,:,:,:) = ERI(nC+1:nO ,nO+1:nBas-nR,nC+1:nO ,nO+1:nBas-nR)
OVVO(:,:,:,:) = ERI(nC+1:nO ,nO+1:nBas-nR,nO+1:nBas-nR,nC+1:nO )
VVVV(:,:,:,:) = ERI(nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR)
! MP2 guess amplitudes
allocate(t(nO-nC,nO-nC,nV-nR,nV-nR))
t(:,:,:,:) = -OOVV(:,:,:,:)/delta(:,:,:,:)
! Memory allocation for DIIS
allocate(error_diis((nO-nR)**2*(nV-nR)**2,max_diis), &
t_diis((nO-nR)**2*(nV-nR)**2,max_diis))
! Initialization
allocate(tt(nO-nC,nO-nC,nV-nR,nV-nR), &
r(nO-nC,nO-nC,nV-nR,nV-nR), &
xO(nO-nC,nO-nC),xV(nV-nR,nV-nR), &
xOV(nO-nC,nO-nC,nV-nR,nV-nR))
Conv = 1d0
nSCF = 0
n_diis = 0
t_diis(:,:) = 0d0
error_diis(:,:) = 0d0
!------------------------------------------------------------------------
! Main SCF loop
!------------------------------------------------------------------------
write(*,*)
write(*,*)'----------------------------------------------------'
write(*,*)'| DCD calculation |'
write(*,*)'----------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
'|','#','|','E(DCD)','|','Ec(DCD)','|','Conv','|'
write(*,*)'----------------------------------------------------'
do while(Conv > thresh .and. nSCF < maxSCF)
! Compute correlation energy
EcDCD = 0d0
do i=1,nO-nC
do j=1,nO-nC
do a=1,nV-nR
do b=1,nV-nR
EcDCD = EcDCD + (2d0*OOVV(i,j,a,b) - OOVV(i,j,b,a))*t(i,j,a,b)
enddo
enddo
enddo
enddo
! Dump results
EDCD = ERHF + EcDCD
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
'|',nSCF,'|',EDCD+ENuc,'|',EcDCD,'|',Conv,'|'
! Increment
nSCF = nSCF + 1
! Form interemediate arrays
do i=1,nO-nC
do j=1,nO-nC
do a=1,nV-nR
do b=1,nV-nR
tt(i,j,a,b) = 2d0*t(i,j,a,b) - t(i,j,b,a)
enddo
enddo
enddo
enddo
xV(:,:) = 0d0
do a=1,nV-nR
do b=1,nV-nR
do k=1,nO-nC
do l=1,nO-nC
do c=1,nV-nR
xV(a,b) = xV(a,b) + tt(k,l,a,c)*OOVV(l,k,c,b)
end do
end do
end do
end do
end do
xO(:,:) = 0d0
do i=1,nO-nC
do j=1,nO-nC
do k=1,nO-nC
do c=1,nV-nR
do d=1,nV-nR
xO(i,j) = xO(i,j) + tt(i,k,c,d)*OOVV(k,j,d,c)
end do
end do
end do
end do
end do
xOV(:,:,:,:) = 0d0
do i=1,nO-nC
do j=1,nO-nC
do a=1,nV-nR
do b=1,nV-nR
do k=1,nO-nC
do c=1,nV-nR
xOV(i,j,a,b) = xOV(i,j,a,b) + tt(i,k,a,c)*OOVV(k,j,c,b)
end do
end do
end do
end do
end do
end do
! Compute residual
r(:,:,:,:) = OOVV(:,:,:,:) + delta(:,:,:,:)*t(:,:,:,:)
do i=1,nO-nC
do j=1,nO-nC
do a=1,nV-nR
do b=1,nV-nR
do c=1,nV-nR
r(i,j,a,b) = r(i,j,a,b) - 0.5d0*xV(a,c)*t(i,j,c,b) &
- 0.5d0*xV(b,c)*t(j,i,c,a)
do d=1,nV-nR
r(i,j,a,b) = r(i,j,a,b) + VVVV(a,b,c,d)*t(i,j,c,d)
end do
end do
do k=1,nO-nC
r(i,j,a,b) = r(i,j,a,b) - 0.5d0*xO(k,i)*t(k,j,a,b) &
- 0.5d0*xO(k,j)*t(k,i,b,a)
do l=1,nO-nC
r(i,j,a,b) = r(i,j,a,b) + OOOO(i,j,k,l)*t(k,l,a,b)
end do
end do
do k=1,nO-nC
do c=1,nV-nR
r(i,j,a,b) = r(i,j,a,b) + xOV(i,k,a,c)*tt(k,j,c,b) &
- OVOV(k,a,i,c)*t(k,j,c,b) &
- OVOV(k,b,i,c)*t(k,j,a,c) &
- OVOV(k,b,j,c)*t(k,i,c,a) &
- OVOV(k,a,j,c)*t(k,i,b,c) &
+ tt(i,k,a,c)*OVVO(k,b,c,j) &
+ tt(j,k,b,c)*OVVO(k,a,c,i)
end do
end do
end do
end do
end do
end do
! Check convergence
Conv = maxval(abs(r(:,:,:,:)))
! Update amplitudes
t(:,:,:,:) = t(:,:,:,:) - r(:,:,:,:)/delta(:,:,:,:)
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,(nO-nC)**2*(nV-nR)**2,(nO-nC)**2*(nV-nR)**2,n_diis,error_diis,t_diis,-r/delta,t)
! Reset DIIS if required
if(abs(rcond) < 1d-15) n_diis = 0
enddo
write(*,*)'----------------------------------------------------'
!------------------------------------------------------------------------
! End of SCF loop
!------------------------------------------------------------------------
! Did it actually converge?
if(nSCF == maxSCF) then
write(*,*)
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)' Convergence failed '
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)
stop
endif
end subroutine DCD

22
src/QuAcK/QuAcK.f90
View File

@ -8,7 +8,7 @@ program QuAcK
logical :: doRHF,doUHF,doMOM logical :: doRHF,doUHF,doMOM
logical :: doKS logical :: doKS
logical :: doMP2,doMP3,doMP2F12 logical :: doMP2,doMP3,doMP2F12
logical :: doCCD,doCCSD,doCCSDT logical :: doCCD,doDCD,doCCSD,doCCSDT
logical :: do_drCCD,do_rCCD,do_lCCD,do_pCCD logical :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
logical :: doCIS,doCIS_D,doCID,doCISD logical :: doCIS,doCIS_D,doCID,doCISD
logical :: doRPA,doRPAx,doppRPA logical :: doRPA,doRPAx,doppRPA
@ -81,6 +81,7 @@ program QuAcK
double precision :: start_MOM ,end_MOM ,t_MOM double precision :: start_MOM ,end_MOM ,t_MOM
double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO double precision :: start_AOtoMO ,end_AOtoMO ,t_AOtoMO
double precision :: start_CCD ,end_CCD ,t_CCD double precision :: start_CCD ,end_CCD ,t_CCD
double precision :: start_DCD ,end_DCD ,t_DCD
double precision :: start_CCSD ,end_CCSD ,t_CCSD double precision :: start_CCSD ,end_CCSD ,t_CCSD
double precision :: start_CIS ,end_CIS ,t_CIS double precision :: start_CIS ,end_CIS ,t_CIS
double precision :: start_CID ,end_CID ,t_CID double precision :: start_CID ,end_CID ,t_CID
@ -156,7 +157,7 @@ program QuAcK
call read_methods(doRHF,doUHF,doKS,doMOM, & call read_methods(doRHF,doUHF,doKS,doMOM, &
doMP2,doMP3,doMP2F12, & doMP2,doMP3,doMP2F12, &
doCCD,doCCSD,doCCSDT, & doCCD,doDCD,doCCSD,doCCSDT, &
do_drCCD,do_rCCD,do_lCCD,do_pCCD, & do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
doCIS,doCIS_D,doCID,doCISD, & doCIS,doCIS_D,doCID,doCISD, &
doRPA,doRPAx,doppRPA, & doRPA,doRPAx,doppRPA, &
@ -528,6 +529,23 @@ program QuAcK
end if end if
!------------------------------------------------------------------------
! Perform DCD calculation
!------------------------------------------------------------------------
if(doDCD) then
call cpu_time(start_DCD)
call DCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
ERI_MO,ENuc,ERHF,eHF)
call cpu_time(end_DCD)
t_DCD = end_DCD - start_DCD
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for DCD = ',t_DCD,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Perform CCSD or CCSD(T) calculation ! Perform CCSD or CCSD(T) calculation
!------------------------------------------------------------------------ !------------------------------------------------------------------------

12
src/QuAcK/read_methods.f90
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@ -1,6 +1,6 @@
subroutine read_methods(doRHF,doUHF,doKS,doMOM, & subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
doMP2,doMP3,doMP2F12, & doMP2,doMP3,doMP2F12, &
doCCD,doCCSD,doCCSDT, & doCCD,doDCD,doCCSD,doCCSDT, &
do_drCCD,do_rCCD,do_lCCD,do_pCCD, & do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
doCIS,doCIS_D,doCID,doCISD, & doCIS,doCIS_D,doCID,doCISD, &
doRPA,doRPAx,doppRPA, & doRPA,doRPAx,doppRPA, &
@ -17,7 +17,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
logical,intent(out) :: doRHF,doUHF,doKS,doMOM logical,intent(out) :: doRHF,doUHF,doKS,doMOM
logical,intent(out) :: doMP2,doMP3,doMP2F12 logical,intent(out) :: doMP2,doMP3,doMP2F12
logical,intent(out) :: doCCD,doCCSD,doCCSDT logical,intent(out) :: doCCD,doDCD,doCCSD,doCCSDT
logical,intent(out) :: do_drCCD,do_rCCD,do_lCCD,do_pCCD logical,intent(out) :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD
logical,intent(out) :: doRPA,doRPAx,doppRPA logical,intent(out) :: doRPA,doRPAx,doppRPA
@ -46,6 +46,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
doMP2F12 = .false. doMP2F12 = .false.
doCCD = .false. doCCD = .false.
doDCD = .false.
doCCSD = .false. doCCSD = .false.
doCCSDT = .false. doCCSDT = .false.
@ -98,10 +99,11 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
! Read CC methods ! Read CC methods
read(1,*) read(1,*)
read(1,*) answer1,answer2,answer3 read(1,*) answer1,answer2,answer3,answer4
if(answer1 == 'T') doCCD = .true. if(answer1 == 'T') doCCD = .true.
if(answer2 == 'T') doCCSD = .true. if(answer2 == 'T') doDCD = .true.
if(answer3 == 'T') doCCSDT = .true. if(answer3 == 'T') doCCSD = .true.
if(answer4 == 'T') doCCSDT = .true.
! Read weird CC methods ! Read weird CC methods
read(1,*) read(1,*)