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https://github.com/pfloos/quack
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UHF code
This commit is contained in:
parent
cf996baa88
commit
60269ea3ce
29
input/basis
29
input/basis
@ -1,9 +1,20 @@
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1 3
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S 3 1.00
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38.3600000 0.0238090
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5.7700000 0.1548910
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1.2400000 0.4699870
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S 1 1.00
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0.2976000 1.0000000
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P 1 1.00
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1.2750000 1.0000000
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1 5
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S 6 1.00
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1264.5857000 0.0019448
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189.9368100 0.0148351
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43.1590890 0.0720906
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12.0986630 0.2371542
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3.8063232 0.4691987
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1.2728903 0.3565202
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S 3 1.00
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3.1964631 -0.1126487
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0.7478133 -0.2295064
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0.2199663 1.1869167
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S 1 1.00
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0.0823099 1.0000000
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P 3 1.00
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3.1964631 0.0559802
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0.7478133 0.2615506
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0.2199663 0.7939723
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P 1 1.00
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0.0823099 1.0000000
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@ -1,14 +1,14 @@
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# HF MOM
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T F
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# MP2 MP3 MP2-F12
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F F F
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T T F
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# CCD CCSD CCSD(T)
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F F F
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T F F
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# CIS TDHF ADC
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F F F
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# GF2 GF3
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F F
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# G0W0 evGW qsGW
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T F F
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F F F
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# MCMP2
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F
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@ -1,4 +1,4 @@
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# nAt nEl nCore nRyd
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1 2 0 0
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1 4 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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Be 0.0 0.0 0.0
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29
input/weight
29
input/weight
@ -1,9 +1,20 @@
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1 3
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S 3 1.00
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38.3600000 0.0238090
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5.7700000 0.1548910
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1.2400000 0.4699870
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S 1 1.00
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0.2976000 1.0000000
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P 1 1.00
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1.2750000 1.0000000
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1 5
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S 6 1.00
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1264.5857000 0.0019448
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189.9368100 0.0148351
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43.1590890 0.0720906
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12.0986630 0.2371542
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3.8063232 0.4691987
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1.2728903 0.3565202
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S 3 1.00
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3.1964631 -0.1126487
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0.7478133 -0.2295064
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0.2199663 1.1869167
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S 1 1.00
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0.0823099 1.0000000
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P 3 1.00
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3.1964631 0.0559802
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0.7478133 0.2615506
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0.2199663 0.7939723
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P 1 1.00
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0.0823099 1.0000000
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@ -22,7 +22,7 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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integer :: nV
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integer :: nSCF
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double precision :: Conv
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double precision :: EcMP2
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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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@ -108,7 +108,7 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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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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write(*,'(1X,A10,1X,F10.6)') 'Ec(MP2) = ',EcMP2
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EcMP4 = 0d0
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! Initialization
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@ -163,6 +163,8 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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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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! Dump results
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ECCD = ERHF + EcCCD
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@ -190,4 +192,12 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
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endif
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! Moller-Plesset energies
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write(*,*)
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write(*,'(1X,A15,1X,F10.6)') 'Ec(MP2) = ',EcMP2
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write(*,'(1X,A15,1X,F10.6)') 'Ec(MP3) = ',EcMP3
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write(*,'(1X,A15,1X,F10.6)') 'Ec(MP4-SDQ) = ',EcMP4
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write(*,*)
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end subroutine CCD
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@ -1,78 +0,0 @@
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subroutine EOM_CCSD(ispin,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,e,ERI)
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! Compute EOM-CCSD excitation energies: see Stanton & Bartlett JCP 98 7029 (1993)
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: ispin
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integer,intent(in) :: maxSCF
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double precision,intent(in) :: thresh
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integer,intent(in) :: max_diis
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integer,intent(in) :: nBas,nC,nO,nV,nR
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double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: nH,nP,nHH,nPP,nSCF,n_diis
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double precision :: Conv
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double precision,external :: Kronecker_delta
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double precision,allocatable :: B_ADC(:,:),X_ADC(:,:),e_ADC(:),SigInf(:,:),G_ADC(:,:)
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double precision,allocatable :: db_ERI(:,:,:,:),eOld(:),error_diis(:,:),e_diis(:,:)
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integer :: i,j,k,l
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integer :: a,b,c,d
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integer :: p,q,r,s
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integer :: nADC,iADC,jADC
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! Hello world
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write(*,*)
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write(*,*)'***********************************'
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write(*,*)'| EOM-CCSD calculation |'
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write(*,*)'***********************************'
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write(*,*)
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! Number of holes
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nH = nO
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nHH = nH*nH
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! Number of particles
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nP = nV
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nPP = nP*nP
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write(*,*) 'Total states: ',nH + nP
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write(*,*) 'Hole states: ',nH
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write(*,*) 'Particle states: ',nP
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! Size of EOM-CCSD matrices
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nEOM = nH + nP + nH*nPP + nHH*nP + nHH*nPP
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write(*,'(1X,A25,I3,A6,I6)') 'Size of EOM-CCSD matrix: ',nEOM,' x ',nEOM
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! Memory allocation
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allocate()
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! Construct EOM-CCSD matrix
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H(:,:) = 0d0
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iEOM = 1
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jEOM = 1
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H(iEOM,jEOM) = ECCSD
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do p=1,nO
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jADC = jADC + 1
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B_ADC(jADC,jADC) = e(p)
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enddo
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end subroutine EOM_CCSD
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237
src/MCQC/UHF.f90
Normal file
237
src/MCQC/UHF.f90
Normal file
@ -0,0 +1,237 @@
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subroutine UHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,nV,S,T,V,Hc,ERI,X,ENuc,EUHF)
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! Perform unrestricted Hartree-Fock calculation
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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integer,intent(in) :: guess_type
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin),nV(nspin)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ENuc
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! Local variables
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integer :: nSCF
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integer :: nBasSq
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integer :: n_diis
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double precision :: conv
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double precision :: rcond(nspin)
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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double precision :: Ex(nspin)
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double precision :: Ec(nsp)
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double precision :: EUHF
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double precision,allocatable :: eps(:,:)
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double precision,allocatable :: c(:,:,:)
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double precision,allocatable :: cp(:,:,:)
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double precision,allocatable :: J(:,:,:)
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double precision,allocatable :: F(:,:,:)
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double precision,allocatable :: Fp(:,:,:)
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double precision,allocatable :: Fx(:,:,:)
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double precision,allocatable :: err(:,:,:)
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double precision,allocatable :: err_diis(:,:,:)
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double precision,allocatable :: F_diis(:,:,:)
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double precision,external :: trace_matrix
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double precision,allocatable :: P(:,:,:)
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integer :: ispin
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'* Unrestricted Hartree-Fock calculation *'
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write(*,*)'************************************************'
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write(*,*)
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! Useful stuff
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nBasSq = nBas*nBas
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! Memory allocation
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allocate(eps(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin), &
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J(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
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Fx(nBas,nBas,nspin),err(nBas,nBas,nspin),P(nBas,nBas,nspin), &
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err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
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! Guess coefficients and eigenvalues
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if(guess_type == 1) then
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do ispin=1,nspin
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F(:,:,ispin) = Hc(:,:)
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end do
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else if(guess_type == 2) then
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do ispin=1,nspin
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call random_number(F(:,:,ispin))
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end do
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end if
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! Initialization
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nSCF = 0
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conv = 1d0
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n_diis = 0
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F_diis(:,:,:) = 0d0
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err_diis(:,:,:) = 0d0
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!------------------------------------------------------------------------
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! Main SCF loop
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!------------------------------------------------------------------------
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write(*,*)
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write(*,*)'------------------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(KS)','|','Ex(KS)','|','Ec(KS)','|','Conv','|','nEl','|'
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write(*,*)'------------------------------------------------------------------------------------------'
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do while(conv > thresh .and. nSCF < maxSCF)
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! Increment
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nSCF = nSCF + 1
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! Transform Fock matrix in orthogonal basis
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do ispin=1,nspin
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Fp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(F(:,:,ispin),X(:,:)))
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end do
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! Diagonalize Fock matrix to get eigenvectors and eigenvalues
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cp(:,:,:) = Fp(:,:,:)
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do ispin=1,nspin
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call diagonalize_matrix(nBas,cp(:,:,ispin),eps(:,ispin))
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end do
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! Back-transform eigenvectors in non-orthogonal basis
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do ispin=1,nspin
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c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
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end do
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! Compute density matrix
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do ispin=1,nspin
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P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
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end do
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! Build Coulomb repulsion
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do ispin=1,nspin
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call Coulomb_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
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end do
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! Compute exchange potential
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do ispin=1,nspin
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call exchange_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),Fx(:,:,ispin))
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end do
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! Build Fock operator
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do ispin=1,nspin
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F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + Fx(:,:,ispin)
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end do
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! Check convergence
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do ispin=1,nspin
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err(:,:,ispin) = matmul(F(:,:,ispin),matmul(P(:,:,ispin),S(:,:))) - matmul(matmul(S(:,:),P(:,:,ispin)),F(:,:,ispin))
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end do
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conv = maxval(abs(err(:,:,:)))
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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do ispin=1,nspin
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call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis,err_diis(:,:,ispin),F_diis(:,:,ispin),err(:,:,ispin),F(:,:,ispin))
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end do
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! Reset DIIS if required
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if(minval(rcond(:)) < 1d-15) n_diis = 0
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!------------------------------------------------------------------------
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! Compute UHF energy
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!------------------------------------------------------------------------
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! Kinetic energy
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do ispin=1,nspin
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ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:)))
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end do
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! Potential energy
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do ispin=1,nspin
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EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
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end do
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! Coulomb energy
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EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
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EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
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EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
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! Exchange energy
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do ispin=1,nspin
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Ex(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),Fx(:,:,ispin)))
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end do
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! Total energy
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EUHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:))
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! Dump results
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',EUHF + ENuc,'|',sum(Ex(:)),'|',sum(Ec(:)),'|',conv,'|'
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end do
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write(*,*)'------------------------------------------------------------------------------------------'
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!------------------------------------------------------------------------
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! End of SCF loop
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!------------------------------------------------------------------------
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! Did it actually converge?
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if(nSCF == maxSCF) then
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write(*,*)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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stop
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end if
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! Compute final UHF energy
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call print_UHF(nBas,nO(:),eps(:,:),c(:,:,:),ENuc,ET(:),EV(:),EJ(:),Ex(:),Ec(:),EUHF)
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end subroutine UHF
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71
src/MCQC/form_u.f90
Normal file
71
src/MCQC/form_u.f90
Normal file
@ -0,0 +1,71 @@
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subroutine form_u(nO,nV,OOOO,VVVV,OVOV,t2,u)
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! Form linear array in CCD
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implicit none
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! Input variables
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integer,intent(in) :: nO,nV
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double precision,intent(in) :: t2(nO,nO,nV,nV)
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double precision,intent(in) :: OOOO(nO,nO,nO,nO)
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double precision,intent(in) :: VVVV(nV,nV,nV,nV)
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double precision,intent(in) :: OVOV(nO,nV,nO,nV)
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! Local variables
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|
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integer :: i,j,k,l
|
||||
integer :: a,b,c,d
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: u(nO,nO,nV,nV)
|
||||
|
||||
u(:,:,:,:) = 0d0
|
||||
|
||||
do i=1,nO
|
||||
do j=1,nO
|
||||
do a=1,nV
|
||||
do b=1,nV
|
||||
do c=1,nV
|
||||
do d=1,nV
|
||||
u(i,j,a,b) = u(i,j,a,b) + 0.5d0*VVVV(a,b,c,d)*t2(i,j,c,d)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i=1,nO
|
||||
do j=1,nO
|
||||
do k=1,nO
|
||||
do l=1,nO
|
||||
do a=1,nV
|
||||
do b=1,nV
|
||||
u(i,j,a,b) = u(i,j,a,b) + 0.5d0*OOOO(k,l,i,j)*t2(k,l,a,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i=1,nO
|
||||
do j=1,nO
|
||||
do k=1,nO
|
||||
do a=1,nV
|
||||
do b=1,nV
|
||||
do c=1,nV
|
||||
u(i,j,a,b) = u(i,j,a,b) - OVOV(k,b,j,c)*t2(i,k,a,c) &
|
||||
+ OVOV(k,a,j,c)*t2(i,k,b,c) &
|
||||
- OVOV(k,a,i,c)*t2(j,k,b,c) &
|
||||
+ OVOV(k,b,i,c)*t2(j,k,a,c)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine form_u
|
||||
102
src/MCQC/print_UHF.f90
Normal file
102
src/MCQC/print_UHF.f90
Normal file
@ -0,0 +1,102 @@
|
||||
subroutine print_UHF(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
|
||||
|
||||
! Print one- and two-electron energies and other stuff for UHF calculation
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO(nspin)
|
||||
double precision,intent(in) :: eps(nBas,nspin)
|
||||
double precision,intent(in) :: c(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ET(nspin)
|
||||
double precision,intent(in) :: EV(nspin)
|
||||
double precision,intent(in) :: EJ(nsp)
|
||||
double precision,intent(in) :: Ex(nspin)
|
||||
double precision,intent(in) :: Ec(nsp)
|
||||
double precision,intent(in) :: Ew
|
||||
|
||||
integer :: HOMO(nspin)
|
||||
integer :: LUMO(nspin)
|
||||
double precision :: Gap(nspin)
|
||||
|
||||
! HOMO and LUMO
|
||||
|
||||
HOMO(:) = nO(:)
|
||||
|
||||
LUMO(:) = HOMO(:) + 1
|
||||
|
||||
Gap(1) = eps(LUMO(1),1) - eps(HOMO(1),1)
|
||||
Gap(2) = eps(LUMO(2),2) - eps(HOMO(2),2)
|
||||
|
||||
! Dump results
|
||||
|
||||
|
||||
write(*,*)
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40)') ' Summary '
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',sum(ET(:)) + sum(EV(:)),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy: ',ET(1) + EV(1),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy: ',ET(2) + EV(2),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',sum(ET(:)),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy: ',ET(1),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy: ',ET(2),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',sum(EV(:)),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Two-electron a energy: ',sum(EJ(:)) + sum(Ex(:)) + sum(Ec(:)),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1) + Ec(1),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2) + Ec(2),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2) + Ec(3),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Coulomb energy: ',sum(EJ(:)),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Coulomb aa energy: ',EJ(1),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Coulomb ab energy: ',EJ(2),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Coulomb bb energy: ',EJ(3),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',sum(Ec(:)),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',Ec(1),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Correlation ab energy: ',Ec(2),' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',Ec(3),' au'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',Ew,' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' UHF energy: ',Ew + ENuc,' au'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40,F13.6,A3)') ' UHF HOMO a energy:',eps(HOMO(1),1)*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' UHF LUMO a energy:',eps(LUMO(1),1)*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' UHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40,F13.6,A3)') ' UHF HOMO b energy:',eps(HOMO(2),2)*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' UHF LUMO b energy:',eps(LUMO(2),2)*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
! Print results
|
||||
|
||||
write(*,'(A50)') '-----------------------------------------'
|
||||
write(*,'(A50)') 'UHF spin-up orbital coefficients '
|
||||
write(*,'(A50)') '-----------------------------------------'
|
||||
call matout(nBas,nBas,c(:,:,1))
|
||||
write(*,'(A50)') '-----------------------------------------'
|
||||
write(*,'(A50)') 'UHF spin-down orbital coefficients '
|
||||
write(*,'(A50)') '-----------------------------------------'
|
||||
call matout(nBas,nBas,c(:,:,2))
|
||||
write(*,*)
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A50)') ' UHF spin-up orbital energies '
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call matout(nBas,1,eps(:,1))
|
||||
write(*,*)
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A50)') ' UHF spin-down orbital energies '
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call matout(nBas,1,eps(:,2))
|
||||
write(*,*)
|
||||
|
||||
end subroutine print_UHF
|
||||
Loading…
Reference in New Issue
Block a user