mirror of
https://github.com/pfloos/quack
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debug pCCD
This commit is contained in:
parent
eee1a1c6b4
commit
f43cf3f4e4
35
input/basis
35
input/basis
@ -1,9 +1,30 @@
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1 3
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S 3
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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1 6
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S 8
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1 17880.0000000 0.0007380
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2 2683.0000000 0.0056770
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3 611.5000000 0.0288830
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4 173.5000000 0.1085400
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5 56.6400000 0.2909070
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6 20.4200000 0.4483240
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7 7.8100000 0.2580260
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8 1.6530000 0.0150630
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S 8
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1 17880.0000000 -0.0001720
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2 2683.0000000 -0.0013570
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3 611.5000000 -0.0067370
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4 173.5000000 -0.0276630
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5 56.6400000 -0.0762080
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6 20.4200000 -0.1752270
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7 7.8100000 -0.1070380
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8 1.6530000 0.5670500
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S 1
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1 0.2976000 1.0000000
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1 0.4869000 1.0000000
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P 3
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1 28.3900000 0.0460870
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2 6.2700000 0.2401810
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3 1.6950000 0.5087440
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P 1
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1 1.2750000 1.0000000
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1 0.4317000 1.0000000
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D 1
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1 2.2020000 1.0000000
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@ -3,9 +3,9 @@
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# MP2 MP3 MP2-F12
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T F F
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# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
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F F F T T T T
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F F F F F F T
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# CIS RPA RPAx ppRPA ADC
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F T T T F
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F F F F F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0 evGW qsGW
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@ -1,4 +1,4 @@
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# nAt nEla nElb nCore nRyd
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1 1 1 0 0
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1 5 5 0 0
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# Znuc x y z
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He 0.0 0.0 0.0
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Ne 0.0 0.0 0.0
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@ -1,3 +1,3 @@
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1
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He 0.0000000000 0.0000000000 0.0000000000
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Ne 0.0000000000 0.0000000000 0.0000000000
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35
input/weight
35
input/weight
@ -1,9 +1,30 @@
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1 3
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S 3
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1 38.3600000 0.0238090
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2 5.7700000 0.1548910
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3 1.2400000 0.4699870
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1 6
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S 8
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1 17880.0000000 0.0007380
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2 2683.0000000 0.0056770
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3 611.5000000 0.0288830
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4 173.5000000 0.1085400
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5 56.6400000 0.2909070
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6 20.4200000 0.4483240
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7 7.8100000 0.2580260
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8 1.6530000 0.0150630
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S 8
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1 17880.0000000 -0.0001720
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2 2683.0000000 -0.0013570
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3 611.5000000 -0.0067370
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4 173.5000000 -0.0276630
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5 56.6400000 -0.0762080
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6 20.4200000 -0.1752270
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7 7.8100000 -0.1070380
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8 1.6530000 0.5670500
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S 1
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1 0.2976000 1.0000000
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1 0.4869000 1.0000000
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P 3
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1 28.3900000 0.0460870
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2 6.2700000 0.2401810
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3 1.6950000 0.5087440
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P 1
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1 1.2750000 1.0000000
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1 0.4317000 1.0000000
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D 1
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1 2.2020000 1.0000000
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@ -447,7 +447,7 @@ program QuAcK
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if(do_pCCD) then
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call cpu_time(start_CCD)
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call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nO(1),nV(1),ERI_MO_basis,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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t_CCD = end_CCD - start_CCD
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@ -1,4 +1,4 @@
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subroutine pCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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subroutine pCCD(maxSCF,thresh,max_diis,nBas,nO,nV,ERI,ENuc,ERHF,eHF)
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! pair CCD module
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@ -10,110 +10,86 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas,nEl
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integer,intent(in) :: nBas,nO,nV
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double precision,intent(in) :: ENuc,ERHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: nBas2
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integer :: nO
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integer :: nV
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integer :: i,j,a,b
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integer :: nSCF
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double precision :: Conv
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double precision :: EcMP2,EcMP3,EcMP4
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double precision :: ECCD,EcCCD
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double precision,allocatable :: seHF(:)
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double precision,allocatable :: sERI(:,:,:,:)
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double precision,allocatable :: dbERI(:,:,:,:)
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double precision,allocatable :: eO(:)
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double precision,allocatable :: eV(:)
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double precision,allocatable :: delta_OOVV(:,:,:,:)
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double precision,allocatable :: delta_OOVV(:,:)
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double precision,allocatable :: OOOO(:,:,:,:)
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double precision,allocatable :: OOVV(:,:,:,:)
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double precision,allocatable :: OVOV(:,:,:,:)
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double precision,allocatable :: VVVV(:,:,:,:)
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double precision,allocatable :: OOOO(:,:)
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double precision,allocatable :: OOVV(:,:)
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double precision,allocatable :: OVOV(:,:)
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double precision,allocatable :: OVVO(:,:)
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double precision,allocatable :: VVVV(:,:)
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double precision,allocatable :: X1(:,:,:,:)
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double precision,allocatable :: X2(:,:)
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double precision,allocatable :: X3(:,:)
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double precision,allocatable :: X4(:,:,:,:)
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double precision,allocatable :: X(:,:)
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double precision,allocatable :: Y(:,:)
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double precision,allocatable :: u(:,:,:,:)
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double precision,allocatable :: v(:,:,:,:)
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double precision,allocatable :: r(:,:)
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double precision,allocatable :: t(:,:)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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double precision,external :: trace_matrix
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! Hello world
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write(*,*)
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write(*,*)'**************************************'
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write(*,*)'| CCD calculation |'
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write(*,*)'| pair CCD calculation |'
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write(*,*)'**************************************'
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write(*,*)
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! Spatial to spin orbitals
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nBas2 = 2*nBas
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allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
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call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
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call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
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! Antysymmetrize ERIs
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allocate(dbERI(nBas2,nBas2,nBas2,nBas2))
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call antisymmetrize_ERI(2,nBas2,sERI,dbERI)
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deallocate(sERI)
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! Define occupied and virtual spaces
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nO = 2*nEl
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nV = nBas2 - nO
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! Form energy denominator
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allocate(eO(nO),eV(nV))
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allocate(delta_OOVV(nO,nO,nV,nV))
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allocate(delta_OOVV(nO,nV))
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eO(:) = seHF(1:nO)
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eV(:) = seHF(nO+1:nBas2)
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call form_delta_OOVV(nO,nV,eO,eV,delta_OOVV)
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deallocate(seHF)
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do i=1,nO
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do a=1,nV
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delta_OOVV(i,a) = 2d0*(eHF(nO+a) - eHF(i))
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enddo
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enddo
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! Create integral batches
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allocate(OOOO(nO,nO,nO,nO),OOVV(nO,nO,nV,nV),OVOV(nO,nV,nO,nV),VVVV(nV,nV,nV,nV))
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allocate(OOOO(nO,nO),OOVV(nO,nV),OVOV(nO,nV),OVVO(nO,nV),VVVV(nV,nV))
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OOOO(:,:,:,:) = dbERI( 1:nO , 1:nO , 1:nO , 1:nO )
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OOVV(:,:,:,:) = dbERI( 1:nO , 1:nO ,nO+1:nBas2,nO+1:nBas2)
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OVOV(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas2, 1:nO ,nO+1:nBas2)
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VVVV(:,:,:,:) = dbERI(nO+1:nBas2,nO+1:nBas2,nO+1:nBas2,nO+1:nBas2)
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do i=1,nO
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do j=1,nO
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OOOO(i,j) = ERI(i,i,j,j)
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end do
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end do
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deallocate(dbERI)
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do i=1,nO
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do a=1,nV
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OOVV(i,a) = ERI(i,i,nO+a,nO+a)
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OVOV(i,a) = ERI(i,nO+a,i,nO+a)
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OVVO(i,a) = ERI(i,nO+a,nO+a,i)
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end do
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end do
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do a=1,nV
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do b=1,nV
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VVVV(a,b) = ERI(nO+a,nO+a,nO+b,nO+b)
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end do
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end do
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! MP2 guess amplitudes
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allocate(t2(nO,nO,nV,nV))
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allocate(t(nO,nV))
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t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
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EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
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EcMP4 = 0d0
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t(:,:) = - OOVV(:,:)/delta_OOVV(:,:)
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! Initialization
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allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
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allocate(X1(nO,nO,nO,nO),X2(nV,nV),X3(nO,nO),X4(nO,nO,nV,nV))
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allocate(r(nO,nV),X(nV,nV),Y(nO,nO))
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Conv = 1d0
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nSCF = 0
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@ -135,35 +111,36 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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nSCF = nSCF + 1
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! Form linear array
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! Form intermediate array
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call form_u(nO,nV,OOOO,VVVV,OVOV,t2,u)
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! Form interemediate arrays
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call form_X(nO,nV,OOVV,t2,X1,X2,X3,X4)
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! Form quadratic array
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call form_v(nO,nV,X1,X2,X3,X4,t2,v)
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X(:,:) = matmul(transpose(OOVV(:,:)),t(:,:))
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Y(:,:) = matmul(t(:,:),transpose(OOVV(:,:)))
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! Compute residual
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r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + u(:,:,:,:) + v(:,:,:,:)
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do i=1,nO
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do a=1,nV
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r(i,a) = - 2d0*(X(a,a) + Y(i,i))*t(i,a)
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end do
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end do
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r(:,:) = r(:,:) + OOVV(:,:) + delta_OOVV(:,:)*t(:,:) &
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- 2d0*(2d0*OVOV(:,:) - OVVO(:,:) - OOVV(:,:)*t(:,:))*t(:,:) &
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+ matmul(t(:,:),transpose(VVVV(:,:))) &
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+ matmul(transpose(OOOO(:,:)),t(:,:)) &
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+ matmul(Y(:,:),t)
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! Check convergence
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Conv = maxval(abs(r2(:,:,:,:)))
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Conv = maxval(abs(r(:,:)))
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! Update amplitudes
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t2(:,:,:,:) = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
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t(:,:) = t(:,:) - r(:,:)/delta_OOVV(:,:)
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! Compute correlation energy
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EcCCD = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
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if(nSCF == 1) EcMP3 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2 + v/delta_OOVV,.true.))
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EcCCD = trace_matrix(nO,matmul(t(:,:),transpose(OOVV(:,:))))
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! Dump results
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