mirror of https://github.com/pfloos/quack
add more test in HF
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09992dba9d
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ae21a778c1
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@ -1,5 +1,5 @@
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subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nBas2,nO,Ov,T,V,Hc,ERI,dipole_int,Or,EHF,e,c,P)
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nBas,nBas2,nO,Ov,T,V,Hc,ERI,dipole_int,Or,EGHF,eHF,c,P)
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! Perform unrestricted Hartree-Fock calculation
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@ -66,8 +66,8 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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! Output variables
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double precision,intent(out) :: EHF
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double precision,intent(out) :: e(nBas2)
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double precision,intent(out) :: EGHF
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double precision,intent(out) :: eHF(nBas2)
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double precision,intent(inout):: C(nBas2,nBas2)
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double precision,intent(out) :: P(nBas2,nBas2)
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@ -202,7 +202,7 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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! Diagonalize Fock matrix to get eigenvectors and eigenvalues
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Cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas2,Cp,e)
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call diagonalize_matrix(nBas2,Cp,eHF)
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! Back-transform eigenvectors in non-orthogonal basis
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@ -261,12 +261,12 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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! Total energy
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EHF = ET + EV + EJ + EK
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EGHF = ET + EV + EJ + EK
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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,'|',EHF + ENuc,'|',EJ,'|',EK,'|',Conv,'|'
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'|',nSCF,'|',EGHF + ENuc,'|',EJ,'|',EK,'|',Conv,'|'
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end do
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write(*,*)'-----------------------------------------------------------------------------'
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@ -290,17 +290,20 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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! Compute dipole moments
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call dipole_moment(nBas2,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
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! Compute final GHF energy
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call print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
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call print_GHF(nBas,nBas2,nO,eHF,C,P,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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! Print test values
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if(dotest) then
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call dump_test_value('G','GHF energy',EHF)
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call dump_test_value('G','GHF energy',EGHF)
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call dump_test_value('G','GHF HOMO energy',eHF(nO))
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call dump_test_value('G','GHF LUMO energy',eHF(nO+1))
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call dump_test_value('G','GHF dipole moment',norm2(dipole))
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end if
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@ -1,5 +1,5 @@
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subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P)
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,ERHF,eHF,c,P)
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! Perform restricted Hartree-Fock calculation
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@ -56,8 +56,8 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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! Output variables
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double precision,intent(out) :: EHF
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double precision,intent(out) :: e(nBas)
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double precision,intent(out) :: ERHF
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double precision,intent(out) :: eHF(nBas)
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double precision,intent(inout):: c(nBas,nBas)
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double precision,intent(out) :: P(nBas,nBas)
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@ -138,7 +138,7 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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Fp = matmul(transpose(X),matmul(F,X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,e)
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call diagonalize_matrix(nBas,cp,eHF)
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c = matmul(X,cp)
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! Density matrix
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@ -147,15 +147,15 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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! Compute HF energy
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EHF = trace_matrix(nBas,matmul(P,Hc)) &
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+ 0.5d0*trace_matrix(nBas,matmul(P,J)) &
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+ 0.25d0*trace_matrix(nBas,matmul(P,K))
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ERHF = trace_matrix(nBas,matmul(P,Hc)) &
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+ 0.5d0*trace_matrix(nBas,matmul(P,J)) &
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+ 0.25d0*trace_matrix(nBas,matmul(P,K))
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! Compute HOMO-LUMO gap
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if(nBas > nO) then
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Gap = e(nO+1) - e(nO)
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Gap = eHF(nO+1) - eHF(nO)
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else
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@ -166,7 +166,7 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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! Dump results
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',EHF+ENuc,'|',Conv,'|',Gap,'|'
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'|',nSCF,'|',ERHF+ENuc,'|',Conv,'|',Gap,'|'
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end do
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write(*,*)'----------------------------------------------------'
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@ -194,18 +194,21 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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EV = trace_matrix(nBas,matmul(P,V))
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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EK = 0.25d0*trace_matrix(nBas,matmul(P,K))
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EHF = ET + EV + EJ + EK
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ERHF = ET + EV + EJ + EK
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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,nO,e,C,ENuc,ET,EV,EJ,EK,EHF,dipole)
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call print_RHF(nBas,nO,eHF,C,ENuc,ET,EV,EJ,EK,ERHF,dipole)
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! Print test values
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if(dotest) then
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call dump_test_value('R','RHF energy',EHF)
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call dump_test_value('R','RHF energy',ERHF)
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call dump_test_value('R','RHF HOMO energy',eHF(nO))
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call dump_test_value('R','RHF LUMO energy',eHF(nO+1))
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call dump_test_value('R','RHF dipole moment',norm2(dipole))
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end if
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@ -1,5 +1,5 @@
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subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P)
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,eHF,c,P)
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! Perform unrestricted Hartree-Fock calculation
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@ -59,8 +59,8 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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! Output variables
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double precision,intent(out) :: EHF
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double precision,intent(out) :: e(nBas,nspin)
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double precision,intent(out) :: EUHF
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double precision,intent(out) :: eHF(nBas,nspin)
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double precision,intent(inout):: c(nBas,nBas,nspin)
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double precision,intent(out) :: P(nBas,nBas,nspin)
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@ -172,7 +172,7 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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cp(:,:,:) = Fp(:,:,:)
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do ispin=1,nspin
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call diagonalize_matrix(nBas,cp(:,:,ispin),e(:,ispin))
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call diagonalize_matrix(nBas,cp(:,:,ispin),eHF(:,ispin))
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end do
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! Back-transform eigenvectors in non-orthogonal basis
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@ -221,12 +221,12 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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! Total energy
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EHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
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EUHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
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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,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',EHF + ENuc,'|',sum(Ex(:)),'|',Conv,'|'
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'|',nSCF,'|',EUHF + ENuc,'|',sum(Ex(:)),'|',Conv,'|'
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end do
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write(*,*)'----------------------------------------------------------'
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@ -251,14 +251,19 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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! Compute final UHF energy
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call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
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call print_UHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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call print_UHF(nBas,nO,S,eHF,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
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! Print test values
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if(dotest) then
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call dump_test_value('U','UHF energy',EHF)
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call dump_test_value('U','UHF energy',EUHF)
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call dump_test_value('U','UHF HOMOa energy',eHF(nO(1),1))
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call dump_test_value('U','UHF HOMOb energy',eHF(nO(2),2))
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call dump_test_value('U','UHF LUMOa energy',eHF(nO(1)+1,1))
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call dump_test_value('U','UHF LUMOb energy',eHF(nO(2)+1,2))
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call dump_test_value('U','UHF dipole moment',norm2(dipole))
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end if
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@ -51,9 +51,9 @@ subroutine check_test_value(branch)
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read(12,'(F20.15)',end=12) reference
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if(abs(value-reference) < cutoff) then
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answer = '..... [SUCCESS]'
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answer = '.......... :-)'
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else
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answer = '..... [FAILED] '
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answer = '.......... :-( '
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failed = .true.
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end if
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write(*,'(1X,A1,1X,A30,1X,A1,1X,3F15.10,1X,A1,1X,A15,1X,A1)') &
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@ -1,5 +1,11 @@
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GHF energy
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-85.160473883160876
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GHF HOMO energy
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-0.501365804897696
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GHF LUMO energy
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0.203278954950924
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GHF dipole moment
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0.714967673390535
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GMP2 correlation energy
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-0.128988144318866
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phGRPA corrlation energy
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@ -1,5 +1,11 @@
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RHF energy
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-85.160473883160876
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RHF HOMO energy
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-0.501365804897693
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RHF LUMO energy
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0.203278954950938
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RHF dipole moment
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0.611349538338893
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ROHF energy
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-85.160473714509976
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RMP2 correlation energy
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@ -1,5 +1,15 @@
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UHF energy
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-85.160473883160819
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UHF HOMOa energy
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-0.501365804897699
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UHF HOMOb energy
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-0.501365804897702
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UHF LUMOa energy
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0.203278954950949
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UHF LUMOb energy
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0.203278954950948
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UHF dipole moment
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0.611349538338891
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UMP2 correlation energy
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-0.128988144318865
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phURPA correlation energy
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