mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
crossed ring CC and RPA working
This commit is contained in:
parent
cec0fe9205
commit
3dfc2c3526
@ -2,14 +2,14 @@
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T F F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD DCD CCSD CCSD(T)
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F F F F
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# drCCD rCCD lCCD pCCD
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T T F F
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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# drCCD rCCD crCCD lCCD
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T T T T
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# CIS* CIS(D) CID CISD FCI
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F F F F F
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# RPA* RPAx* ppRPA
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T T F
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# RPA* RPAx* crRPA ppRPA
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T T T T
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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@ -38,21 +38,8 @@ subroutine crCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF
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double precision,allocatable :: eV(:)
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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 :: 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 :: u(:,:,:,:)
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double precision,allocatable :: v(:,:,:,:)
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double precision,allocatable :: r2r(:,:,:,:)
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double precision,allocatable :: r2l(:,:,:,:)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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@ -66,7 +53,7 @@ subroutine crCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF
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write(*,*)
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write(*,*)'**************************************'
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write(*,*)'| crossed-ring CCD calculation |'
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write(*,*)'| Crossed-ring CCD calculation |'
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write(*,*)'**************************************'
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write(*,*)
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@ -105,13 +92,10 @@ subroutine crCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF
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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),OVVO(nO,nV,nV,nO))
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allocate(OOVV(nO,nO,nV,nV),OVOV(nO,nV,nO,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:nBas,nO+1:nBas)
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OVOV(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas, 1:nO ,nO+1:nBas)
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OVVO(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas,nO+1:nBas, 1:nO )
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VVVV(:,:,:,:) = dbERI(nO+1:nBas,nO+1:nBas,nO+1:nBas,nO+1:nBas)
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OOVV(:,:,:,:) = dbERI( 1:nO , 1:nO ,nO+1:nBas,nO+1:nBas)
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OVOV(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas, 1:nO ,nO+1:nBas)
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deallocate(dbERI)
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@ -129,9 +113,7 @@ subroutine crCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF
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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(r2r(nO,nO,nV,nV),r2l(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(r2(nO,nO,nV,nV))
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Conv = 1d0
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nSCF = 0
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@ -159,23 +141,9 @@ subroutine crCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF
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! Compute residual
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! Form linear array
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call form_crossed_ring_r(nC,nO,nV,nR,OVOV,OOVV,t2,r2)
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call form_u(nC,nO,nV,nR,OOOO,VVVV,OVOV,t2,u)
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! Form interemediate arrays
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call form_X(nC,nO,nV,nR,OOVV,t2,X1,X2,X3,X4)
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! Form quadratic array
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call form_v(nC,nO,nV,nR,X1,X2,X3,X4,t2,v)
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call form_ring_r(nC,nO,nV,nR,OVVO,OOVV,t2,r2r)
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call form_ladder_r(nC,nO,nV,nR,OOOO,OOVV,VVVV,t2,r2l)
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r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + u(:,:,:,:) + v(:,:,:,:) - r2r(:,:,:,:) - r2l(:,:,:,:)
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r2(:,:,:,:) = OOVV(:,:,:,:) - delta_OOVV(:,:,:,:)*t2(:,:,:,:) + r2(:,:,:,:)
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! Check convergence
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@ -183,7 +151,7 @@ subroutine crCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF
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! Update amplitudes
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t2(:,:,:,:) = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
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t2(:,:,:,:) = t2(:,:,:,:) + r2(:,:,:,:)/delta_OOVV(:,:,:,:)
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! Compute correlation energy
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@ -227,10 +195,10 @@ subroutine crCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF
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write(*,*)
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write(*,*)'----------------------------------------------------'
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write(*,*)' crossed-ring CCD energy '
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write(*,*)' crossed-ring CCD energy '
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write(*,*)'----------------------------------------------------'
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write(*,'(1X,A30,1X,F15.10)')' E(crCCD) = ',ECCD
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write(*,'(1X,A30,1X,F15.10)')' Ec(crCCD) = ',EcCCD
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write(*,'(1X,A30,1X,F15.10)')' E(crCCD) = ',ECCD
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write(*,'(1X,A30,1X,F15.10)')' Ec(crCCD) = ',EcCCD
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write(*,*)'----------------------------------------------------'
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write(*,*)
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@ -39,7 +39,6 @@ subroutine drCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF
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double precision,allocatable :: OOVV(:,:,:,:)
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double precision,allocatable :: OVVO(:,:,:,:)
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double precision,allocatable :: VOOV(:,:,:,:)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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@ -85,11 +84,10 @@ subroutine drCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF
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! Create integral batches
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allocate(OOVV(nO,nO,nV,nV),OVVO(nO,nV,nV,nO),VOOV(nV,nO,nO,nV))
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allocate(OOVV(nO,nO,nV,nV),OVVO(nO,nV,nV,nO))
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OOVV(:,:,:,:) = sERI( 1:nO , 1:nO ,nO+1:nBas,nO+1:nBas)
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OVVO(:,:,:,:) = sERI( 1:nO ,nO+1:nBas,nO+1:nBas, 1:nO )
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VOOV(:,:,:,:) = sERI(nO+1:nBas, 1:nO , 1:nO ,nO+1:nBas)
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deallocate(sERI)
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@ -135,7 +133,7 @@ subroutine drCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF
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! Compute residual
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call form_ring_r(nC,nO,nV,nR,OVVO,VOOV,OOVV,t2,r2)
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call form_ring_r(nC,nO,nV,nR,OVVO,OOVV,t2,r2)
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r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + r2(:,:,:,:)
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70
src/CC/form_crossed_ring_r.f90
Normal file
70
src/CC/form_crossed_ring_r.f90
Normal file
@ -0,0 +1,70 @@
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subroutine form_crossed_ring_r(nC,nO,nV,nR,OVOV,OOVV,t2,r2)
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! Form residuals for crossed-ring CCD
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implicit none
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! Input variables
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integer,intent(in) :: nC,nO,nV,nR
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double precision,intent(in) :: t2(nO,nO,nV,nV)
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double precision,intent(in) :: OVOV(nO,nV,nO,nV)
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double precision,intent(in) :: OOVV(nO,nO,nV,nV)
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! Local variables
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integer :: i,j,k,l
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integer :: a,b,c,d
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double precision,allocatable :: y(:,:,:,:)
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! Output variables
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double precision,intent(out) :: r2(nO,nO,nV,nV)
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r2(:,:,:,:) = 0d0
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allocate(y(nV,nO,nO,nV))
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y(:,:,:,:) = 0d0
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do i=nC+1,nO
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do b=1,nV-nR
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do l=nC+1,nO
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do d=1,nV-nR
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do k=nC+1,nO
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do c=1,nV-nR
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y(b,i,l,d) = y(b,i,l,d) + t2(i,k,c,b)*OOVV(k,l,c,d)
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end do
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end do
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end do
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end do
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end do
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end do
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do i=nC+1,nO
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do j=nC+1,nO
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do a=1,nV-nR
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do b=1,nV-nR
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do k=nC+1,nO
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) - OVOV(k,b,i,c)*t2(k,j,a,c) - OVOV(k,a,j,c)*t2(i,k,c,b)
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end do
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end do
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do l=nC+1,nO
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do d=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) - y(b,i,l,d)*t2(l,j,a,d)
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end do
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end do
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end do
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end do
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end do
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end do
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end subroutine form_crossed_ring_r
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@ -1,4 +1,4 @@
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subroutine form_ring_r(nC,nO,nV,nR,OVVO,VOOV,OOVV,t2,r2)
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subroutine form_ring_r(nC,nO,nV,nR,OVVO,OOVV,t2,r2)
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! Form residuals for ring CCD
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@ -9,7 +9,6 @@ subroutine form_ring_r(nC,nO,nV,nR,OVVO,VOOV,OOVV,t2,r2)
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integer,intent(in) :: nC,nO,nV,nR
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double precision,intent(in) :: t2(nO,nO,nV,nV)
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double precision,intent(in) :: OVVO(nO,nV,nV,nO)
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double precision,intent(in) :: VOOV(nV,nO,nO,nV)
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double precision,intent(in) :: OOVV(nO,nO,nV,nV)
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! Local variables
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@ -50,7 +49,7 @@ subroutine form_ring_r(nC,nO,nV,nR,OVVO,VOOV,OOVV,t2,r2)
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do k=nC+1,nO
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do c=1,nV-nR
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r2(i,j,a,b) = r2(i,j,a,b) + VOOV(a,k,i,c)*t2(k,j,c,b) + OVVO(k,b,c,j)*t2(i,k,a,c)
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r2(i,j,a,b) = r2(i,j,a,b) + OVVO(k,a,c,i)*t2(k,j,c,b) + OVVO(k,b,c,j)*t2(i,k,a,c)
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end do
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end do
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@ -40,7 +40,6 @@ subroutine rCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,
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double precision,allocatable :: OOVV(:,:,:,:)
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double precision,allocatable :: OVVO(:,:,:,:)
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double precision,allocatable :: VOOV(:,:,:,:)
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double precision,allocatable :: r2(:,:,:,:)
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double precision,allocatable :: t2(:,:,:,:)
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@ -93,11 +92,10 @@ subroutine rCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,
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! Create integral batches
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allocate(OOVV(nO,nO,nV,nV),OVVO(nO,nV,nV,nO),VOOV(nV,nO,nO,nV))
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allocate(OOVV(nO,nO,nV,nV),OVVO(nO,nV,nV,nO))
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OOVV(:,:,:,:) = dbERI( 1:nO , 1:nO ,nO+1:nBas,nO+1:nBas)
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OVVO(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas,nO+1:nBas, 1:nO )
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VOOV(:,:,:,:) = dbERI(nO+1:nBas, 1:nO , 1:nO ,nO+1:nBas)
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deallocate(dbERI)
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@ -143,7 +141,7 @@ subroutine rCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,
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! Compute residual
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call form_ring_r(nC,nO,nV,nR,OVVO,VOOV,OOVV,t2,r2)
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call form_ring_r(nC,nO,nV,nR,OVVO,OOVV,t2,r2)
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r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + r2(:,:,:,:)
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@ -9,10 +9,10 @@ program QuAcK
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logical :: dostab
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logical :: doKS
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logical :: doMP2,doMP3,doMP2F12
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logical :: doCCD,doDCD,doCCSD,doCCSDT
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logical :: do_drCCD,do_rCCD,do_lCCD,do_crCCD,do_pCCD
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logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
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logical :: doCIS,doCIS_D,doCID,doCISD,doFCI
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logical :: doRPA,doRPAx,doppRPA
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logical :: doRPA,doRPAx,docrRPA,doppRPA
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logical :: doADC
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logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
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logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
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@ -91,8 +91,6 @@ program QuAcK
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double precision :: start_CISD ,end_CISD ,t_CISD
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double precision :: start_FCI ,end_FCI ,t_FCI
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double precision :: start_RPA ,end_RPA ,t_RPA
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double precision :: start_RPAx ,end_RPAx ,t_RPAx
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double precision :: start_ppRPA ,end_ppRPA ,t_ppRPA
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double precision :: start_ADC ,end_ADC ,t_ADC
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double precision :: start_GF2 ,end_GF2 ,t_GF2
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double precision :: start_GF3 ,end_GF3 ,t_GF3
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@ -160,17 +158,17 @@ program QuAcK
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! Which calculations do you want to do?
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call read_methods(doRHF,doUHF,doKS,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doCCD,doDCD,doCCSD,doCCSDT, &
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do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
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doCIS,doCIS_D,doCID,doCISD,doFCI, &
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doRPA,doRPAx,doppRPA, &
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doG0F2,doevGF2,doqsGF2, &
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doG0F3,doevGF3, &
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doG0W0,doevGW,doqsGW, &
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doufG0W0,doufGW, &
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doG0T0,doevGT,doqsGT, &
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call read_methods(doRHF,doUHF,doKS,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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doCIS,doCIS_D,doCID,doCISD,doFCI, &
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doRPA,doRPAx,docrRPA,doppRPA, &
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doG0F2,doevGF2,doqsGF2, &
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doG0F3,doevGF3, &
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doG0W0,doevGW,doqsGW, &
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doufG0W0,doufGW, &
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doG0T0,doevGT,doqsGT, &
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doMCMP2)
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! Read options for methods
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@ -645,6 +643,24 @@ program QuAcK
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end if
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!------------------------------------------------------------------------
|
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! Perform crossed-ring CCD calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(do_crCCD) then
|
||||
|
||||
call cpu_time(start_CCD)
|
||||
call crCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
|
||||
ERI_MO,ENuc,ERHF,eHF)
|
||||
|
||||
call cpu_time(end_CCD)
|
||||
|
||||
t_CCD = end_CCD - start_CCD
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for crossed-ring CCD = ',t_CCD,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ladder CCD calculation
|
||||
!------------------------------------------------------------------------
|
||||
@ -662,32 +678,11 @@ program QuAcK
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform crossed-ring CCD calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do_crCCD = .false.
|
||||
|
||||
if(do_crCCD) then
|
||||
|
||||
call cpu_time(start_CCD)
|
||||
call ehRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
|
||||
call crCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
|
||||
ERI_MO,ENuc,ERHF,eHF)
|
||||
|
||||
call cpu_time(end_CCD)
|
||||
|
||||
t_CCD = end_CCD - start_CCD
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for crossed-ring CCD = ',t_CCD,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform pair CCD calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(do_pCCD) then
|
||||
if(dopCCD) then
|
||||
|
||||
call cpu_time(start_CCD)
|
||||
call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||
@ -787,7 +782,7 @@ program QuAcK
|
||||
|
||||
if(doRPAx) then
|
||||
|
||||
call cpu_time(start_RPAx)
|
||||
call cpu_time(start_RPA)
|
||||
if(unrestricted) then
|
||||
|
||||
call URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||
@ -798,10 +793,26 @@ program QuAcK
|
||||
call RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
|
||||
|
||||
end if
|
||||
call cpu_time(end_RPAx)
|
||||
call cpu_time(end_RPA)
|
||||
|
||||
t_RPAx = end_RPAx - start_RPAx
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPAx = ',t_RPAx,' seconds'
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPAx = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute cr-RPA excitations
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(docrRPA) then
|
||||
|
||||
call cpu_time(start_RPA)
|
||||
call crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
|
||||
call cpu_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -812,12 +823,12 @@ program QuAcK
|
||||
|
||||
if(doppRPA) then
|
||||
|
||||
call cpu_time(start_ppRPA)
|
||||
call cpu_time(start_RPA)
|
||||
call ppRPA(TDA,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
|
||||
call cpu_time(end_ppRPA)
|
||||
call cpu_time(end_RPA)
|
||||
|
||||
t_ppRPA = end_ppRPA - start_ppRPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_ppRPA,' seconds'
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for pp-RPA = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
@ -1,14 +1,14 @@
|
||||
subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
doMP2,doMP3,doMP2F12, &
|
||||
doCCD,doDCD,doCCSD,doCCSDT, &
|
||||
do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
|
||||
doCIS,doCIS_D,doCID,doCISD,doFCI, &
|
||||
doRPA,doRPAx,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0,doevGT,doqsGT, &
|
||||
subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
doMP2,doMP3,doMP2F12, &
|
||||
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
|
||||
doCIS,doCIS_D,doCID,doCISD,doFCI, &
|
||||
doRPA,doRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0,doevGT,doqsGT, &
|
||||
doMCMP2)
|
||||
|
||||
! Read desired methods
|
||||
@ -19,10 +19,10 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
|
||||
logical,intent(out) :: doRHF,doUHF,doKS,doMOM
|
||||
logical,intent(out) :: doMP2,doMP3,doMP2F12
|
||||
logical,intent(out) :: doCCD,doDCD,doCCSD,doCCSDT
|
||||
logical,intent(out) :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
|
||||
logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
|
||||
logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
|
||||
logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI
|
||||
logical,intent(out) :: doRPA,doRPAx,doppRPA
|
||||
logical,intent(out) :: doRPA,doRPAx,docrRPA,doppRPA
|
||||
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||
logical,intent(out) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
|
||||
logical,intent(out) :: doG0T0,doevGT,doqsGT
|
||||
@ -48,14 +48,15 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
doMP2F12 = .false.
|
||||
|
||||
doCCD = .false.
|
||||
dopCCD = .false.
|
||||
doDCD = .false.
|
||||
doCCSD = .false.
|
||||
doCCSDT = .false.
|
||||
|
||||
do_drCCD = .false.
|
||||
do_rCCD = .false.
|
||||
do_crCCD = .false.
|
||||
do_lCCD = .false.
|
||||
do_pCCD = .false.
|
||||
|
||||
doCIS = .false.
|
||||
doCIS_D = .false.
|
||||
@ -65,6 +66,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
|
||||
doRPA = .false.
|
||||
doRPAx = .false.
|
||||
docrRPA = .false.
|
||||
doppRPA = .false.
|
||||
|
||||
doG0F2 = .false.
|
||||
@ -105,19 +107,20 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
! Read CC methods
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3,answer4
|
||||
if(answer1 == 'T') doCCD = .true.
|
||||
if(answer2 == 'T') doDCD = .true.
|
||||
if(answer3 == 'T') doCCSD = .true.
|
||||
if(answer4 == 'T') doCCSDT = .true.
|
||||
read(1,*) answer1,answer2,answer3,answer4,answer5
|
||||
if(answer1 == 'T') doCCD = .true.
|
||||
if(answer2 == 'T') dopCCD = .true.
|
||||
if(answer3 == 'T') doDCD = .true.
|
||||
if(answer4 == 'T') doCCSD = .true.
|
||||
if(answer5 == 'T') doCCSDT = .true.
|
||||
|
||||
! Read weird CC methods
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3,answer4
|
||||
if(answer1 == 'T') do_drCCD = .true.
|
||||
if(answer2 == 'T') do_rCCD = .true.
|
||||
if(answer3 == 'T') do_lCCD = .true.
|
||||
if(answer4 == 'T') do_pCCD = .true.
|
||||
if(answer3 == 'T') do_crCCD = .true.
|
||||
if(answer4 == 'T') do_lCCD = .true.
|
||||
|
||||
! Read excited state methods
|
||||
|
||||
@ -131,10 +134,11 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
if(doCIS_D) doCIS = .true.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3
|
||||
read(1,*) answer1,answer2,answer3,answer4
|
||||
if(answer1 == 'T') doRPA = .true.
|
||||
if(answer2 == 'T') doRPAx = .true.
|
||||
if(answer3 == 'T') doppRPA = .true.
|
||||
if(answer3 == 'T') docrRPA = .true.
|
||||
if(answer4 == 'T') doppRPA = .true.
|
||||
|
||||
! Read Green function methods
|
||||
|
||||
|
@ -87,12 +87,12 @@ subroutine RPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,
|
||||
|
||||
endif
|
||||
|
||||
if(exchange_kernel) then
|
||||
! if(exchange_kernel) then
|
||||
|
||||
EcRPA(1) = 0.5d0*EcRPA(1)
|
||||
EcRPA(2) = 1.5d0*EcRPA(2)
|
||||
! EcRPA(1) = 0.5d0*EcRPA(1)
|
||||
! EcRPA(2) = 1.5d0*EcRPA(2)
|
||||
|
||||
end if
|
||||
! end if
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
@ -89,12 +89,12 @@ subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
|
||||
|
||||
endif
|
||||
|
||||
if(exchange_kernel) then
|
||||
! if(exchange_kernel) then
|
||||
|
||||
EcRPAx(1) = 0.5d0*EcRPAx(1)
|
||||
EcRPAx(2) = 1.5d0*EcRPAx(2)
|
||||
|
||||
end if
|
||||
! end if
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
@ -1,7 +1,7 @@
|
||||
subroutine ehRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
|
||||
subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
|
||||
ERI,dipole_int,eHF)
|
||||
|
||||
! Perform random phase approximation calculation with exchange (aka TDHF)
|
||||
! Crossed-ring channel of the random phase approximation
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
@ -42,7 +42,7 @@ subroutine ehRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'***********************************************************'
|
||||
write(*,*)'| Random phase approximation calculation: eh channel |'
|
||||
write(*,*)'| Random phase approximation calculation: cr channel |'
|
||||
write(*,*)'***********************************************************'
|
||||
write(*,*)
|
||||
|
||||
@ -70,7 +70,7 @@ subroutine ehRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
|
||||
|
||||
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Omega(:,ispin),rho, &
|
||||
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call print_excitation('ehRPA@HF ',ispin,nS,Omega(:,ispin))
|
||||
call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin))
|
||||
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
endif
|
||||
@ -83,24 +83,24 @@ subroutine ehRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
|
||||
|
||||
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Omega(:,ispin),rho, &
|
||||
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call print_excitation('ehRPA@HF ',ispin,nS,Omega(:,ispin))
|
||||
call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin))
|
||||
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
endif
|
||||
|
||||
if(exchange_kernel) then
|
||||
! if(exchange_kernel) then
|
||||
|
||||
EcRPAx(1) = 0.5d0*EcRPAx(1)
|
||||
EcRPAx(2) = 1.5d0*EcRPAx(2)
|
||||
|
||||
end if
|
||||
! end if
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ehRPA correlation energy (singlet) =',EcRPAx(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ehRPA correlation energy (triplet) =',EcRPAx(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ehRPA correlation energy =',EcRPAx(1) + EcRPAx(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@ehRPA total energy =',ENuc + ERHF + EcRPAx(1) + EcRPAx(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@crRPA correlation energy (singlet) =',EcRPAx(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@crRPA correlation energy (triplet) =',EcRPAx(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@crRPA correlation energy =',EcRPAx(1) + EcRPAx(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@crRPA total energy =',ENuc + ERHF + EcRPAx(1) + EcRPAx(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
@ -109,7 +109,7 @@ subroutine ehRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
|
||||
! if(doACFDT) then
|
||||
|
||||
! write(*,*) '-------------------------------------------------------'
|
||||
! write(*,*) 'Adiabatic connection version of ehRPA correlation energy'
|
||||
! write(*,*) 'Adiabatic connection version of crRPA correlation energy'
|
||||
! write(*,*) '-------------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
@ -127,4 +127,4 @@ subroutine ehRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
|
||||
|
||||
! end if
|
||||
|
||||
end subroutine ehRPA
|
||||
end subroutine crRPA
|
Loading…
Reference in New Issue
Block a user