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https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
passing Fock matrix and others in R branch
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@ -1,8 +1,6 @@
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! ---
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subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, docrCCD, dolCCD, &
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maxSCF, thresh, max_diis, nBas, nOrb, nC, nO, nV, nR, Hc, ERI_AO, ERI_MO, ENuc, ERHF, eHF, cHF)
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subroutine RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
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maxSCF,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR,Hc,ERI_AO,ERI_MO,ENuc, &
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ERHF,eHF,cHF,PHF,FHF)
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! Coupled-cluster module
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@ -27,7 +25,8 @@ subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, d
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas, nOrb
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integer,intent(in) :: nBas
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integer,intent(in) :: nOrb
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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@ -36,6 +35,8 @@ subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, d
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nOrb)
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double precision,intent(in) :: cHF(nBas,nOrb)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: FHF(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_MO(nOrb,nOrb,nOrb,nOrb)
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@ -166,9 +167,8 @@ subroutine RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, d
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if(dopCCD) then
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call wall_time(start_CC)
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call pCCD(dotest, maxSCF, thresh, max_diis, nBas, nOrb, &
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nC, nO, nV, nR, Hc, ERI_AO, ENuc, ERHF, eHF, cHF)
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call pCCD(dotest,maxSCF,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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Hc,ERI_AO,ENuc,ERHF,eHF,cHF,PHF,FHF)
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call wall_time(end_CC)
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t_CC = end_CC - start_CC
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@ -1,8 +1,5 @@
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! ---
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subroutine pCCD(dotest, maxIt, thresh, max_diis, nBas, nOrb, &
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nC, nO, nV, nR, Hc, ERI_AO, ENuc, ERHF, eHF, cHF)
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subroutine pCCD(dotest,maxIt,thresh,max_diis,nBas,nOrb,nC,nO,nV,nR, &
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Hc,ERI_AO,ENuc,ERHF,eHF,cHF,PHF,FHF)
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! pair CCD module
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@ -16,15 +13,23 @@ subroutine pCCD(dotest, maxIt, thresh, max_diis, nBas, nOrb, &
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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integer,intent(in) :: nBas, nOrb, nC, nO, nV, nR
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integer,intent(in) :: nBas
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integer,intent(in) :: nOrb
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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double precision,intent(in) :: ENuc,ERHF
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double precision,intent(in) :: eHF(nOrb)
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double precision,intent(in) :: cHF(nBas,nOrb)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: FHF(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: mu,nu
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integer :: p,q,r,s,t,u,w
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integer :: pq,rs
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integer :: i,j,a,b
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@ -35,6 +40,7 @@ subroutine pCCD(dotest, maxIt, thresh, max_diis, nBas, nOrb, &
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double precision :: CvgOrb
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double precision :: ECC
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double precision :: EcCC
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double precision :: dECC
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double precision,allocatable :: eO(:)
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double precision,allocatable :: eV(:)
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@ -93,18 +99,18 @@ subroutine pCCD(dotest, maxIt, thresh, max_diis, nBas, nOrb, &
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O = nO - nC
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V = nV - nR
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N = O + V ! nOrb - nC - nR
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N = O + V
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!------------------------------------!
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! Star Loop for orbital optimization !
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!------------------------------------!
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allocate(ERI_MO(N,N,N,N))
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allocate(c(nBas,N), h(N,N))
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allocate(eO(O), eV(V), delta_OV(O,V))
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allocate(OOOO(O,O), OOVV(O,V), OVOV(O,V), OVVO(O,V), VVVV(V,V))
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allocate(c(nBas,N),h(N,N))
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allocate(eO(O),eV(V),delta_OV(O,V))
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allocate(OOOO(O,O),OOVV(O,V),OVOV(O,V),OVVO(O,V),VVVV(V,V))
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do i = 1, N
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do i=1,N
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c(:,i) = cHF(:,nC+i)
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enddo
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@ -116,20 +122,34 @@ subroutine pCCD(dotest, maxIt, thresh, max_diis, nBas, nOrb, &
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write(*,*)'| Orbital Optimization for pCCD |'
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write(*,*)'----------------------------------------------------'
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do while(CvgOrb > thresh .and. nItOrb < 1)
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do while(CvgOrb > thresh .and. nItOrb < maxIt)
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nItOrb = nItOrb + 1
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! Transform integrals
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h = matmul(transpose(c), matmul(Hc, c))
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h = matmul(transpose(c),matmul(Hc,c))
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call AOtoMO_ERI_RHF(nBas, N, c(1,1), ERI_AO(1,1,1,1), ERI_MO(1,1,1,1))
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call AOtoMO_ERI_RHF(nBas,N,c(1,1),ERI_AO(1,1,1,1),ERI_MO(1,1,1,1))
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! Form energy denominator
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eO(:) = eHF(nC+1:nO)
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eV(:) = eHF(nO+1:nOrb-nR)
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eO(:) = 0d0
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eV(:) = 0d0
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do mu=1,nBas
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do nu=1,nBas
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do i=1,O
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eO(i) = eO(i) + c(mu,i)*FHF(mu,nu)*c(nu,i)
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end do
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do a=1,V
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eV(a) = eV(a) + c(mu,O+a)*FHF(mu,nu)*c(nu,O+a)
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end do
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end do
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end do
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do i=1,O
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do a=1,V
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@ -170,6 +190,7 @@ subroutine pCCD(dotest, maxIt, thresh, max_diis, nBas, nOrb, &
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nItAmp = 0
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ECC = ERHF
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EcCC = 0d0
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dECC = ECC
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n_diis = 0
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t2(:,:) = 0d0
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@ -573,9 +594,13 @@ subroutine pCCD(dotest, maxIt, thresh, max_diis, nBas, nOrb, &
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! Check convergence of orbital optimization
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CvgOrb = maxval(abs(grad))
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write(*,*) ' Iteration',nItOrb,'for pCCD orbital optimization'
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write(*,*) ' Convergence of orbital gradient = ',CvgOrb
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write(*,'(A10,I4,A30)') ' Iteration',nItOrb,'for pCCD orbital optimization'
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write(*,*) '----------------------------------------------------------'
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write(*,'(A40,F16.10,A3)') ' Convergence of orbital gradient = ',CvgOrb,' au'
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write(*,'(A40,F16.10,A3)') ' Energy difference = ',ECC-dECC,' au'
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write(*,*)
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dECC = ECC
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!-------------------------!
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! Compute orbital Hessian !
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@ -703,18 +728,18 @@ subroutine pCCD(dotest, maxIt, thresh, max_diis, nBas, nOrb, &
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deallocate(Kap)
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write(*,*) 'e^kappa'
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call matout(N, N, ExpKap)
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call matout(N,N,ExpKap)
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write(*,*)
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write(*,*) 'Old orbitals'
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call matout(nBas, N, c)
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call matout(nBas,N,c)
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write(*,*)
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c = matmul(c, ExpKap)
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c = matmul(c,ExpKap)
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deallocate(ExpKap)
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write(*,*) 'Rotated orbitals'
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call matout(nBas, N, c)
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call matout(nBas,N,c)
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write(*,*)
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end do
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@ -1,8 +1,5 @@
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! ---
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subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, ZNuc, rNuc, ENuc, &
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nBas, nOrb, nO, S, T, V, Hc, ERI, dipole_int, X, ERHF, eHF, c, P)
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subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nOrb,nO,S,T,V,Hc,ERI,dipole_int,X,ERHF,eHF,c,P,F)
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! Perform restricted Hartree-Fock calculation
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@ -19,7 +16,8 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
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double precision,intent(in) :: thresh
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double precision,intent(in) :: level_shift
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integer,intent(in) :: nBas, nOrb
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integer,intent(in) :: nBas
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integer,intent(in) :: nOrb
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integer,intent(in) :: nO
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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@ -53,7 +51,6 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
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double precision,allocatable :: J(:,:)
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double precision,allocatable :: K(:,:)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: F(:,:)
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double precision,allocatable :: Fp(:,:)
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! Output variables
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@ -62,6 +59,7 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
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double precision,intent(out) :: eHF(nOrb)
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double precision,intent(inout):: c(nBas,nOrb)
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double precision,intent(out) :: P(nBas,nBas)
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double precision,intent(out) :: F(nBas,nBas)
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! Hello world
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@ -81,7 +79,6 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
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allocate(K(nBas,nBas))
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allocate(err(nBas,nBas))
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allocate(F(nBas,nBas))
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allocate(cp(nOrb,nOrb))
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allocate(Fp(nOrb,nOrb))
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@ -91,7 +88,7 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
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! Guess coefficients and density matrix
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call mo_guess(nBas, nOrb, guess_type, S, Hc, X, c)
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call mo_guess(nBas,nOrb,guess_type,S,Hc,X,c)
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!P(:,:) = 2d0 * matmul(c(:,1:nO), transpose(c(:,1:nO)))
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call dgemm('N', 'T', nBas, nBas, nO, 2.d0, &
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@ -105,8 +102,8 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
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err_diis(:,:) = 0d0
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rcond = 0d0
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Conv = 1d0
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nSCF = 0
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Conv = 1d0
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nSCF = 0
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!------------------------------------------------------------------------
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! Main SCF loop
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@ -126,8 +123,8 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
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! Build Fock matrix
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call Hartree_matrix_AO_basis(nBas, P, ERI, J)
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call exchange_matrix_AO_basis(nBas, P, ERI, K)
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call Hartree_matrix_AO_basis(nBas,P,ERI,J)
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call exchange_matrix_AO_basis(nBas,P,ERI,K)
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
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if(nBas .ne. nOrb) then
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@ -137,24 +134,24 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
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! Check convergence
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err = matmul(F, matmul(P, S)) - matmul(matmul(S, P), F)
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err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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if(nSCF > 1) Conv = maxval(abs(err))
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! Kinetic energy
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ET = trace_matrix(nBas, matmul(P, T))
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ET = trace_matrix(nBas,matmul(P,T))
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! Potential energy
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EV = trace_matrix(nBas, matmul(P, V))
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EV = trace_matrix(nBas,matmul(P,V))
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! Hartree energy
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EJ = 0.5d0*trace_matrix(nBas, matmul(P, J))
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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! Exchange energy
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EK = 0.25d0*trace_matrix(nBas, matmul(P, K))
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EK = 0.25d0*trace_matrix(nBas,matmul(P,K))
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! Total energy
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@ -164,29 +161,29 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
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if(max_diis > 1) then
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n_diis = min(n_diis+1, max_diis)
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call DIIS_extrapolation(rcond, nBas_Sq, nBas_Sq, n_diis, err_diis, F_diis, err, F)
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nBas_Sq,nBas_Sq,n_diis,err_diis,F_diis,err,F)
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end if
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! Level shift
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if(level_shift > 0d0 .and. Conv > thresh) then
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call level_shifting(level_shift, nBas, nOrb, nO, S, c, F)
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call level_shifting(level_shift,nBas,nOrb,nO,S,c,F)
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endif
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! Diagonalize Fock matrix
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if(nBas .eq. nOrb) then
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Fp = matmul(transpose(X), matmul(F, X))
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Fp = matmul(transpose(X),matmul(F,X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nOrb, cp, eHF)
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c = matmul(X, cp)
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call diagonalize_matrix(nOrb,cp,eHF)
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c = matmul(X,cp)
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else
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Fp = matmul(transpose(c), matmul(F, c))
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Fp = matmul(transpose(c),matmul(F,c))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nOrb, cp, eHF)
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c = matmul(c, cp)
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call diagonalize_matrix(nOrb,cp,eHF)
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c = matmul(c,cp)
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endif
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! Density matrix
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@ -217,7 +214,7 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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deallocate(J, K, err, F, cp, Fp, err_diis, F_diis)
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deallocate(J,K,err,cp,Fp,err_diis,F_diis)
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stop
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@ -225,8 +222,8 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
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! Compute dipole moments
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call dipole_moment(nBas, P, nNuc, ZNuc, rNuc, dipole_int, dipole)
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call print_RHF(nBas, nOrb, nO, eHF, c, ENuc, ET, EV, EJ, EK, ERHF, dipole)
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
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call print_RHF(nBas,nOrb,nO,eHF,c,ENuc,ET,EV,EJ,EK,ERHF,dipole)
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! Testing zone
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@ -239,6 +236,6 @@ subroutine RHF(dotest, maxSCF, thresh, max_diis, guess_type, level_shift, nNuc,
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end if
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deallocate(J, K, err, F, cp, Fp, err_diis, F_diis)
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deallocate(J,K,err,cp,Fp,err_diis,F_diis)
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end subroutine
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@ -1,8 +1,5 @@
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! ---
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subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift, nNuc, ZNuc, rNuc, ENuc, &
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nBas, nOrb, nO, S, T, V, Hc, ERI, dipole_int, X, EROHF, eHF, c, Ptot)
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subroutine ROHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nOrb,nO,S,T,V,Hc,ERI,dipole_int,X,EROHF,eHF,c,Ptot,Ftot)
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! Perform restricted open-shell Hartree-Fock calculation
|
||||
|
||||
@ -19,7 +16,8 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
|
||||
double precision,intent(in) :: mix
|
||||
double precision,intent(in) :: level_shift
|
||||
double precision,intent(in) :: thresh
|
||||
integer,intent(in) :: nBas, nOrb
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nBas
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
@ -52,7 +50,6 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
|
||||
double precision,allocatable :: J(:,:,:)
|
||||
double precision,allocatable :: F(:,:,:)
|
||||
double precision,allocatable :: Fp(:,:)
|
||||
double precision,allocatable :: Ftot(:,:)
|
||||
double precision,allocatable :: P(:,:,:)
|
||||
double precision,allocatable :: K(:,:,:)
|
||||
double precision,allocatable :: err(:,:)
|
||||
@ -68,6 +65,7 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
|
||||
double precision,intent(out) :: eHF(nOrb)
|
||||
double precision,intent(inout):: c(nBas,nOrb)
|
||||
double precision,intent(out) :: Ptot(nBas,nBas)
|
||||
double precision,intent(out) :: Ftot(nBas,nBas)
|
||||
|
||||
! Hello world
|
||||
|
||||
@ -86,7 +84,6 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
|
||||
allocate(J(nBas,nBas,nspin))
|
||||
allocate(K(nBas,nBas,nspin))
|
||||
allocate(F(nBas,nBas,nspin))
|
||||
allocate(Ftot(nBas,nBas))
|
||||
allocate(P(nBas,nBas,nspin))
|
||||
allocate(err(nBas,nBas))
|
||||
|
||||
@ -98,9 +95,9 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
|
||||
|
||||
! Guess coefficients and demsity matrices
|
||||
|
||||
call mo_guess(nBas, nOrb, guess_type, S, Hc, X, c)
|
||||
call mo_guess(nBas,nOrb,guess_type,S,Hc,X,c)
|
||||
|
||||
do ispin = 1, nspin
|
||||
do ispin = 1,nspin
|
||||
!P(:,:,ispin) = matmul(c(:,1:nO(ispin)), transpose(c(:,1:nO(ispin))))
|
||||
call dgemm('N', 'T', nBas, nBas, nO(ispin), 1.d0, c, nBas, c, nBas, 0.d0, P(1,1,ispin), nBas)
|
||||
end do
|
||||
@ -134,51 +131,51 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
|
||||
|
||||
! Build Hartree repulsion
|
||||
|
||||
do ispin = 1, nspin
|
||||
call Hartree_matrix_AO_basis(nBas, P(:,:,ispin), ERI(:,:,:,:), J(:,:,ispin))
|
||||
do ispin=1,nspin
|
||||
call Hartree_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
|
||||
end do
|
||||
|
||||
! Compute exchange potential
|
||||
|
||||
do ispin = 1, nspin
|
||||
call exchange_matrix_AO_basis(nBas, P(:,:,ispin), ERI(:,:,:,:), K(:,:,ispin))
|
||||
do ispin=1,nspin
|
||||
call exchange_matrix_AO_basis(nBas,P(:,:,ispin),ERI(:,:,:,:),K(:,:,ispin))
|
||||
end do
|
||||
|
||||
! Build Fock operator
|
||||
|
||||
do ispin = 1, nspin
|
||||
do ispin=1,nspin
|
||||
F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin)
|
||||
end do
|
||||
|
||||
call ROHF_fock_matrix(nBas, nOrb, nO(1), nO(2), S, c, F(:,:,1), F(:,:,2), Ftot)
|
||||
call ROHF_fock_matrix(nBas,nOrb,nO(1),nO(2),S,c,F(:,:,1),F(:,:,2),Ftot)
|
||||
|
||||
! Check convergence
|
||||
|
||||
err(:,:) = matmul(Ftot, matmul(Ptot, S)) - matmul(matmul(S, Ptot), Ftot)
|
||||
err(:,:) = matmul(Ftot,matmul(Ptot,S)) - matmul(matmul(S,Ptot),Ftot)
|
||||
if(nSCF > 1) Conv = maxval(abs(err(:,:)))
|
||||
|
||||
! Kinetic energy
|
||||
|
||||
do ispin = 1, nspin
|
||||
ET(ispin) = trace_matrix(nBas, matmul(P(:,:,ispin), T(:,:)))
|
||||
do ispin=1,nspin
|
||||
ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:)))
|
||||
end do
|
||||
|
||||
! Potential energy
|
||||
|
||||
do ispin = 1, nspin
|
||||
EV(ispin) = trace_matrix(nBas, matmul(P(:,:,ispin), V(:,:)))
|
||||
do ispin=1,nspin
|
||||
EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
|
||||
end do
|
||||
|
||||
! Hartree energy
|
||||
|
||||
EJ(1) = 0.5d0*trace_matrix(nBas, matmul(P(:,:,1), J(:,:,1)))
|
||||
EJ(2) = trace_matrix(nBas, matmul(P(:,:,1), J(:,:,2)))
|
||||
EJ(3) = 0.5d0*trace_matrix(nBas, matmul(P(:,:,2), J(:,:,2)))
|
||||
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
|
||||
EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
|
||||
EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
|
||||
|
||||
! Exchange energy
|
||||
|
||||
do ispin = 1, nspin
|
||||
EK(ispin) = 0.5d0*trace_matrix(nBas, matmul(P(:,:,ispin), K(:,:,ispin)))
|
||||
do ispin = 1,nspin
|
||||
EK(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
|
||||
end do
|
||||
|
||||
! Total energy
|
||||
@ -199,27 +196,27 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
|
||||
if(level_shift > 0d0 .and. Conv > thresh) then
|
||||
|
||||
do ispin=1,nspin
|
||||
call level_shifting(level_shift, nBas, nOrb, maxval(nO), S, c, Ftot)
|
||||
call level_shifting(level_shift,nBas,nOrb,maxval(nO),S,c,Ftot)
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Transform Fock matrix in orthogonal basis
|
||||
|
||||
Fp(:,:) = matmul(transpose(X(:,:)), matmul(Ftot(:,:), X(:,:)))
|
||||
Fp(:,:) = matmul(transpose(X(:,:)),matmul(Ftot(:,:),X(:,:)))
|
||||
|
||||
! Diagonalize Fock matrix to get eigenvectors and eigenvalues
|
||||
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nOrb, cp, eHF)
|
||||
call diagonalize_matrix(nOrb,cp,eHF)
|
||||
|
||||
! Back-transform eigenvectors in non-orthogonal basis
|
||||
|
||||
c(:,:) = matmul(X(:,:), cp(:,:))
|
||||
c(:,:) = matmul(X(:,:),cp(:,:))
|
||||
|
||||
! Compute density matrix
|
||||
|
||||
do ispin = 1, nspin
|
||||
do ispin=1,nspin
|
||||
!P(:,:,ispin) = matmul(c(:,1:nO(ispin)), transpose(c(:,1:nO(ispin))))
|
||||
call dgemm('N', 'T', nBas, nBas, nO(ispin), 1.d0, c, nBas, c, nBas, 0.d0, P(1,1,ispin), nBas)
|
||||
end do
|
||||
@ -246,7 +243,7 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)
|
||||
|
||||
deallocate(J, K, F, Ftot, P, err, Fp, cp, err_diis, F_diis)
|
||||
deallocate(J,K,F,P,err,Fp,cp,err_diis,F_diis)
|
||||
|
||||
stop
|
||||
|
||||
@ -255,7 +252,7 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
|
||||
! Compute final UHF energy
|
||||
|
||||
call dipole_moment(nBas,Ptot,nNuc,ZNuc,rNuc,dipole_int,dipole)
|
||||
call print_ROHF(nBas, nOrb, nO, eHF, c, ENuc, ET, EV, EJ, EK, EROHF, dipole)
|
||||
call print_ROHF(nBas,nOrb,nO,eHF,c,ENuc,ET,EV,EJ,EK,EROHF,dipole)
|
||||
|
||||
! Print test values
|
||||
|
||||
@ -265,6 +262,6 @@ subroutine ROHF(dotest, maxSCF, thresh, max_diis, guess_type, mix, level_shift,
|
||||
|
||||
end if
|
||||
|
||||
deallocate(J, K, F, Ftot, P, err, Fp, cp, err_diis, F_diis)
|
||||
deallocate(J,K,F,P,err,Fp,cp,err_diis,F_diis)
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -92,7 +92,10 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
double precision :: start_GW ,end_GW ,t_GW
|
||||
double precision :: start_GT ,end_GT ,t_GT
|
||||
|
||||
double precision,allocatable :: cHF(:,:),eHF(:),PHF(:,:)
|
||||
double precision,allocatable :: eHF(:)
|
||||
double precision,allocatable :: cHF(:,:)
|
||||
double precision,allocatable :: PHF(:,:)
|
||||
double precision,allocatable :: FHF(:,:)
|
||||
double precision :: ERHF
|
||||
double precision,allocatable :: dipole_int_MO(:,:,:)
|
||||
double precision,allocatable :: ERI_MO(:,:,:,:)
|
||||
@ -109,9 +112,10 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
! Memory allocation !
|
||||
!-------------------!
|
||||
|
||||
allocate(cHF(nBas,nOrb))
|
||||
allocate(eHF(nOrb))
|
||||
allocate(cHF(nBas,nOrb))
|
||||
allocate(PHF(nBas,nBas))
|
||||
allocate(FHF(nBas,nBas))
|
||||
allocate(dipole_int_MO(nOrb,nOrb,ncart))
|
||||
allocate(ERI_MO(nOrb,nOrb,nOrb,nOrb))
|
||||
|
||||
@ -122,8 +126,8 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doRHF) then
|
||||
|
||||
call wall_time(start_HF)
|
||||
call RHF(dotest, maxSCF_HF, thresh_HF, max_diis_HF, guess_type, level_shift, nNuc, ZNuc, rNuc, ENuc, &
|
||||
nBas, nOrb, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, eHF, cHF, PHF)
|
||||
call RHF(dotest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nOrb,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,FHF)
|
||||
call wall_time(end_HF)
|
||||
|
||||
t_HF = end_HF - start_HF
|
||||
@ -135,8 +139,8 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doROHF) then
|
||||
|
||||
call wall_time(start_HF)
|
||||
call ROHF(dotest, maxSCF_HF, thresh_HF, max_diis_HF, guess_type, mix, level_shift, nNuc, ZNuc, rNuc, ENuc, &
|
||||
nBas, nOrb, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, eHF, cHF, PHF)
|
||||
call ROHF(dotest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nOrb,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,FHF)
|
||||
call wall_time(end_HF)
|
||||
|
||||
t_HF = end_HF - start_HF
|
||||
@ -163,7 +167,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
|
||||
! 4-index transform
|
||||
|
||||
call AOtoMO_ERI_RHF(nBas, nOrb, cHF, ERI_AO, ERI_MO)
|
||||
call AOtoMO_ERI_RHF(nBas,nOrb,cHF,ERI_AO,ERI_MO)
|
||||
|
||||
call wall_time(end_AOtoMO)
|
||||
|
||||
@ -231,8 +235,9 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doCC) then
|
||||
|
||||
call wall_time(start_CC)
|
||||
call RCC(dotest, doCCD, dopCCD, doDCD, doCCSD, doCCSDT, dodrCCD, dorCCD, docrCCD, dolCCD, &
|
||||
maxSCF_CC, thresh_CC, max_diis_CC, nBas, nOrb, nC, nO, nV, nR, Hc, ERI_AO, ERI_MO, ENuc, ERHF, eHF, cHF)
|
||||
call RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
|
||||
maxSCF_CC,thresh_CC,max_diis_CC,nBas,nOrb,nC,nO,nV,nR,Hc,ERI_AO,ERI_MO, &
|
||||
ENuc,ERHF,eHF,cHF,PHF,FHF)
|
||||
call wall_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
|
||||
Loading…
Reference in New Issue
Block a user