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https://github.com/pfloos/quack
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GMP2
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@ -1,7 +1,7 @@
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# RHF UHF GHF ROHF
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# RHF UHF GHF ROHF
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F F T F
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F F T F
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# MP2 MP3
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# MP2 MP3
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F F
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T F
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# CCD pCCD DCD CCSD CCSD(T)
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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F F F F F
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# drCCD rCCD crCCD lCCD
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# drCCD rCCD crCCD lCCD
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@ -22,6 +22,7 @@ subroutine GMP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e)
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integer :: i,j,a,b
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integer :: i,j,a,b
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double precision :: kappa,sigm1,sigm2
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double precision :: kappa,sigm1,sigm2
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double precision :: num
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double precision :: Dijab
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double precision :: Dijab
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double precision :: fs,fs2,fk
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double precision :: fs,fs2,fk
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@ -76,28 +77,29 @@ subroutine GMP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e)
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fs2 = (1d0 - exp(-sigm2*Dijab*Dijab))/Dijab
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fs2 = (1d0 - exp(-sigm2*Dijab*Dijab))/Dijab
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fk = (1d0 - exp(-kappa*Dijab))**2/Dijab
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fk = (1d0 - exp(-kappa*Dijab))**2/Dijab
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E2d = E2d - 0.25d0*(ERI(i,j,a,b)-ERI(i,j,b,a))**2/Dijab
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num = 0.25d0*(ERI(i,j,a,b)**2 + ERI(i,j,b,a)**2)
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E2ds = E2ds - ERI(i,j,a,b)*ERI(i,j,a,b)*fs
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E2d = E2d - num/Dijab
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E2ds2 = E2ds2 - ERI(i,j,a,b)*ERI(i,j,a,b)*fs2
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E2ds = E2ds - num*fs
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E2dk = E2dk - ERI(i,j,a,b)*ERI(i,j,a,b)*fk
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E2ds2 = E2ds2 - num*fs2
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E2dk = E2dk - num*fk
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! Second-order exchange diagram
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! Second-order exchange diagram
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E2x = E2x - ERI(i,j,a,b)*ERI(i,j,b,a)/Dijab
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num = 0.5d0*ERI(i,j,a,b)*ERI(i,j,b,a)
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E2x = 0d0
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E2x = E2x + num/Dijab
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E2xs = E2xs - ERI(i,j,a,b)*ERI(i,j,b,a)*fs
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E2xs = E2xs + num*fs
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E2xs2 = E2xs2 - ERI(i,j,a,b)*ERI(i,j,b,a)*fs2
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E2xs2 = E2xs2 + num*fs2
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E2xk = E2xk - ERI(i,j,a,b)*ERI(i,j,b,a)*fk
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E2xk = E2xk + num*fk
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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EcMP2 = E2d - E2x
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EcMP2 = E2d + E2x
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EcsMP2 = E2ds - E2xs
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EcsMP2 = E2ds + E2xs
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Ecs2MP2 = E2ds2 - E2xs2
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Ecs2MP2 = E2ds2 + E2xs2
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EckMP2 = E2dk - E2xk
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EckMP2 = E2dk + E2xk
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!------------!
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!------------!
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! MP2 energy !
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! MP2 energy !
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@ -109,7 +111,7 @@ subroutine GMP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e)
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write(*,'(A32)') '---------------------------'
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write(*,'(A32)') '---------------------------'
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write(*,'(A32,1X,F16.10)') ' GMP2 correlation energy = ',EcMP2
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write(*,'(A32,1X,F16.10)') ' GMP2 correlation energy = ',EcMP2
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write(*,'(A32,1X,F16.10)') ' Direct part = ',E2d
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write(*,'(A32,1X,F16.10)') ' Direct part = ',E2d
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write(*,'(A32,1X,F16.10)') ' Exchange part = ',-E2x
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write(*,'(A32,1X,F16.10)') ' Exchange part = ',E2x
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write(*,'(A32)') '---------------------------'
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write(*,'(A32)') '---------------------------'
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write(*,'(A32,1X,F16.10)') ' GMP2 electronic energy = ',EHF + EcMP2
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write(*,'(A32,1X,F16.10)') ' GMP2 electronic energy = ',EHF + EcMP2
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write(*,'(A32,1X,F16.10)') ' GMP2 total energy = ',ENuc + EHF + EcMP2
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write(*,'(A32,1X,F16.10)') ' GMP2 total energy = ',ENuc + EHF + EcMP2
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@ -128,7 +130,7 @@ subroutine GMP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e)
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write(*,'(A32)') '---------------------------'
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write(*,'(A32)') '---------------------------'
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write(*,'(A32,1X,F16.10)') ' GMP2 correlation energy = ',EcsMP2
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write(*,'(A32,1X,F16.10)') ' GMP2 correlation energy = ',EcsMP2
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write(*,'(A32,1X,F16.10)') ' Direct part = ',E2ds
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write(*,'(A32,1X,F16.10)') ' Direct part = ',E2ds
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write(*,'(A32,1X,F16.10)') ' Exchange part = ',-E2xs
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write(*,'(A32,1X,F16.10)') ' Exchange part = ',E2xs
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write(*,'(A32)') '---------------------------'
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write(*,'(A32)') '---------------------------'
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write(*,'(A32,1X,F16.10)') ' GMP2 electronic energy = ',EHF + EcsMP2
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write(*,'(A32,1X,F16.10)') ' GMP2 electronic energy = ',EHF + EcsMP2
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write(*,'(A32,1X,F16.10)') ' GMP2 total energy = ',ENuc + EHF + EcsMP2
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write(*,'(A32,1X,F16.10)') ' GMP2 total energy = ',ENuc + EHF + EcsMP2
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@ -145,7 +147,7 @@ subroutine GMP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e)
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write(*,'(A32)') '---------------------------'
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write(*,'(A32)') '---------------------------'
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write(*,'(A32,1X,F16.10)') ' GMP2 correlation energy = ',Ecs2MP2
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write(*,'(A32,1X,F16.10)') ' GMP2 correlation energy = ',Ecs2MP2
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write(*,'(A32,1X,F16.10)') ' Direct part = ',E2ds2
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write(*,'(A32,1X,F16.10)') ' Direct part = ',E2ds2
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write(*,'(A32,1X,F16.10)') ' Exchange part = ',-E2xs2
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write(*,'(A32,1X,F16.10)') ' Exchange part = ',E2xs2
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write(*,'(A32)') '---------------------------'
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write(*,'(A32)') '---------------------------'
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write(*,'(A32,1X,F16.10)') ' GMP2 electronic energy = ',EHF + Ecs2MP2
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write(*,'(A32,1X,F16.10)') ' GMP2 electronic energy = ',EHF + Ecs2MP2
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write(*,'(A32,1X,F16.10)') ' GMP2 total energy = ',ENuc + EHF + Ecs2MP2
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write(*,'(A32,1X,F16.10)') ' GMP2 total energy = ',ENuc + EHF + Ecs2MP2
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@ -120,21 +120,19 @@ subroutine GQuAcK(doGHF,dostab,doMP2,dophRPA,dophRPAx,doppRPA,doG0W0,doevGW,doqs
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write(*,*) 'AO to MO transformation... Please be patient'
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write(*,*) 'AO to MO transformation... Please be patient'
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write(*,*)
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write(*,*)
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! Read and transform dipole-related integrals
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dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:)
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do ixyz=1,ncart
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call AOtoMO_transform(nBas2,cHF,dipole_int_MO(:,:,ixyz))
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end do
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! 4-index transform
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allocate(Ca(nBas,nBas2),Cb(nBas,nBas2),ERI_tmp(nBas2,nBas2,nBas2,nBas2))
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allocate(Ca(nBas,nBas2),Cb(nBas,nBas2),ERI_tmp(nBas2,nBas2,nBas2,nBas2))
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Ca(:,:) = cHF(1:nBas,1:nBas2)
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Ca(:,:) = cHF(1:nBas,1:nBas2)
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Cb(:,:) = cHF(nBas+1:nBas2,1:nBas2)
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Cb(:,:) = cHF(nBas+1:nBas2,1:nBas2)
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! Transform dipole-related integrals
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do ixyz=1,ncart
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call AOtoMO_transform_GHF(nBas,nBas2,Ca,Cb,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
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end do
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! 4-index transform
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call AOtoMO_integral_transform_GHF(nBas,nBas2,Ca,Ca,Ca,Ca,ERI_AO,ERI_tmp)
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call AOtoMO_integral_transform_GHF(nBas,nBas2,Ca,Ca,Ca,Ca,ERI_AO,ERI_tmp)
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ERI_MO(:,:,:,:) = ERI_tmp(:,:,:,:)
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ERI_MO(:,:,:,:) = ERI_tmp(:,:,:,:)
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