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https://github.com/pfloos/quack
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regularized MP2
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e006fb5a01
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@ -1,7 +1,7 @@
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# RHF UHF KS MOM
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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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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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@ -13,7 +13,7 @@
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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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F F T F F
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F F F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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130
src/MP/MP2.f90
130
src/MP/MP2.f90
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@ -1,6 +1,6 @@
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subroutine MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2)
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! Perform second-order Moller-Plesset calculation
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! Perform second-order Moller-Plesset calculation with and without regularizers
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implicit none
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@ -19,7 +19,15 @@ subroutine MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2)
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! Local variables
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integer :: i,j,a,b
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double precision :: eps,E2a,E2b
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double precision :: kappa,sigm1,sigm2
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double precision :: Dijab
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double precision :: fs,fs2,fk
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double precision :: E2d,E2ds,E2ds2,E2dk
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double precision :: E2x,E2xs,E2xs2,E2xk
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double precision :: EcsMP2,Ecs2MP2,EckMP2
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! Output variables
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@ -33,43 +41,129 @@ subroutine MP2(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,e,EcMP2)
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write(*,*)'************************************************'
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write(*,*)
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! Compute MP2 energy
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!---------------------------------------------!
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! Parameters for regularized MP2 calculations !
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!---------------------------------------------!
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kappa = 1.1d0
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sigm1 = 0.7d0
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sigm2 = 0.4d0
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!--------------------------------------------------!
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! Compute conventinal and regularized MP2 energies !
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!--------------------------------------------------!
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E2d = 0d0
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E2ds = 0d0
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E2ds2 = 0d0
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E2dk = 0d0
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E2x = 0d0
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E2xs = 0d0
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E2xs2 = 0d0
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E2xk = 0d0
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E2a = 0d0
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E2b = 0d0
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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eps = e(i) + e(j) - e(a) - e(b)
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Dijab = e(a) + e(b) - e(i) - e(j)
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! Second-order ring diagram
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! Second-order ring diagram
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E2a = E2a + ERI(i,j,a,b)*ERI(i,j,a,b)/eps
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fs = (1d0 - exp(-kappa*Dijab))/Dijab
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fs2 = (1d0 - exp(-sigm1*Dijab*Dijab))/Dijab
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fk = (1d0 - exp(-sigm2*Dijab))**2/Dijab
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! Second-order exchange diagram
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E2d = E2d - ERI(i,j,a,b)*ERI(i,j,a,b)/Dijab
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E2ds = E2ds - ERI(i,j,a,b)*ERI(i,j,a,b)*fs
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E2ds2 = E2ds2 - ERI(i,j,a,b)*ERI(i,j,a,b)*fs2
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E2dk = E2dk - ERI(i,j,a,b)*ERI(i,j,a,b)*fk
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E2b = E2b + ERI(i,j,a,b)*ERI(i,j,b,a)/eps
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! Second-order exchange diagram
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enddo
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E2x = E2x - ERI(i,j,a,b)*ERI(i,j,b,a)/Dijab
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E2xs = E2xs - ERI(i,j,a,b)*ERI(i,j,b,a)*fs
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E2xs2 = E2xs2 - ERI(i,j,a,b)*ERI(i,j,b,a)*fs2
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E2xk = E2xk - ERI(i,j,a,b)*ERI(i,j,b,a)*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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EcMP2 = 2d0*E2a - E2b
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EcMP2 = 2d0*E2d - E2x
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EcsMP2 = 2d0*E2ds - E2xs
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Ecs2MP2 = 2d0*E2ds2 - E2xs2
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EckMP2 = 2d0*E2dk - E2xk
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!------------!
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! MP2 energy !
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!------------!
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write(*,*)
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write(*,'(A32)') '--------------------------'
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write(*,'(A32)') ' MP2 calculation '
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write(*,'(A32)') '--------------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 correlation energy = ',EcMP2
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write(*,'(A32,1X,F16.10)') ' Direct part = ',2d0*E2a
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write(*,'(A32,1X,F16.10)') ' Exchange part = ',-E2b
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write(*,'(A32,1X,F16.10)') ' Direct part = ',2d0*E2d
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write(*,'(A32,1X,F16.10)') ' Exchange part = ',-E2x
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write(*,'(A32)') '--------------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 electronic energy = ',EHF + EcMP2
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write(*,'(A32,1X,F16.10)') ' MP2 total energy = ',ENuc + EHF + EcMP2
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write(*,'(A32)') '--------------------------'
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write(*,*)
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!-------------------!
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! sigma1-MP2 energy !
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!-------------------!
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write(*,*)
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write(*,'(A32)') '--------------------------'
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write(*,'(A32)') ' sigma-MP2 calculation '
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write(*,'(A32)') '--------------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 correlation energy = ',EcsMP2
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write(*,'(A32,1X,F16.10)') ' Direct part = ',2d0*E2ds
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write(*,'(A32,1X,F16.10)') ' Exchange part = ',-E2xs
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write(*,'(A32)') '--------------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 electronic energy = ',EHF + EcsMP2
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write(*,'(A32,1X,F16.10)') ' MP2 total energy = ',ENuc + EHF + EcsMP2
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write(*,'(A32)') '--------------------------'
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write(*,*)
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!--------------------!
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! sigma^2-MP2 energy !
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!--------------------!
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write(*,*)
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write(*,'(A32)') '--------------------------'
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write(*,'(A32)') ' sigma^2-MP2 calculation '
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write(*,'(A32)') '--------------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 correlation energy = ',Ecs2MP2
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write(*,'(A32,1X,F16.10)') ' Direct part = ',2d0*E2ds2
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write(*,'(A32,1X,F16.10)') ' Exchange part = ',-E2xs2
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write(*,'(A32)') '--------------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 electronic energy = ',EHF + Ecs2MP2
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write(*,'(A32,1X,F16.10)') ' MP2 total energy = ',ENuc + EHF + Ecs2MP2
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write(*,'(A32)') '--------------------------'
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write(*,*)
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!------------------!
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! kappa-MP2 energy !
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!------------------!
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write(*,*)
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write(*,'(A32)') '--------------------------'
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write(*,'(A32)') ' kappa-MP2 calculation '
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write(*,'(A32)') '--------------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 correlation energy = ',EckMP2
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write(*,'(A32,1X,F16.10)') ' Direct part = ',2d0*E2dk
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write(*,'(A32,1X,F16.10)') ' Exchange part = ',-E2xk
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write(*,'(A32)') '--------------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 electronic energy = ',EHF + EckMP2
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write(*,'(A32,1X,F16.10)') ' MP2 total energy = ',ENuc + EHF + EckMP2
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write(*,'(A32)') '--------------------------'
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write(*,*)
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end subroutine MP2
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