mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
introduce nBas_MOs in RHF
This commit is contained in:
Abdallah Ammar
parent
567e77dd4a
commit
de867f2b54
@ -123,7 +123,7 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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! Guess coefficients and density matrices
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call mo_guess(nBas2,guess_type,S,H,X,C)
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call mo_guess(nBas2,nBas2,guess_type,S,H,X,C)
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! Construct super density matrix
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@ -227,7 +227,7 @@ subroutine GHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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! Level-shifting
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if(level_shift > 0d0 .and. Conv > thresh) call level_shifting(level_shift,nBas,nO,S,C,F)
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if(level_shift > 0d0 .and. Conv > thresh) call level_shifting(level_shift,nBas,nBas,nO,S,C,F)
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! Transform Fock matrix in orthogonal basis
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@ -1,5 +1,8 @@
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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,nO,S,T,V,Hc,ERI,dipole_int,X,ERHF,eHF,c,P)
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nBas_AOs, nBas_MOs, 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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@ -16,24 +19,24 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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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
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integer,intent(in) :: nBas_AOs, nBas_MOs
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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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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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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) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: S(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: T(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: V(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: X(nBas_AOs,nBas_MOs)
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double precision,intent(in) :: ERI(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
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double precision,intent(in) :: dipole_int(nBas_AOs,nBas_AOs,ncart)
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! Local variables
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integer :: nSCF
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integer :: nBasSq
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integer :: nBas_AOs_Sq
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integer :: n_diis
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double precision :: ET
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double precision :: EV
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@ -56,9 +59,9 @@ 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) :: 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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double precision,intent(out) :: eHF(nBas_MOs)
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double precision,intent(inout):: c(nBas_AOs,nBas_MOs)
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double precision,intent(out) :: P(nBas_AOs,nBas_AOs)
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! Hello world
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@ -70,17 +73,28 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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! Useful quantities
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nBasSq = nBas*nBas
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nBas_AOs_Sq = nBas_AOs*nBas_AOs
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! Memory allocation
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allocate(J(nBas,nBas),K(nBas,nBas),err(nBas,nBas),cp(nBas,nBas),F(nBas,nBas), &
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Fp(nBas,nBas),err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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allocate(J(nBas_AOs,nBas_AOs))
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allocate(K(nBas_AOs,nBas_AOs))
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allocate(err(nBas_AOs,nBas_AOs))
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allocate(F(nBas_AOs,nBas_AOs))
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allocate(cp(nBas_MOs,nBas_MOs))
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allocate(Fp(nBas_MOs,nBas_MOs))
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allocate(err_diis(nBas_AOs_Sq,max_diis))
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allocate(F_diis(nBas_AOs_Sq,max_diis))
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! Guess coefficients and density matrix
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call mo_guess(nBas,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 mo_guess(nBas_AOs, nBas_MOs, 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_AOs, nBas_AOs, nO, 2.d0, c, nBas_AOs, c, nBas_AOs, 0.d0, P, nBas_AOs)
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! Initialization
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@ -110,8 +124,8 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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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_AOs, P, ERI, J)
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call exchange_matrix_AO_basis(nBas_AOs, P, ERI, K)
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
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@ -122,19 +136,19 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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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_AOs, 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_AOs, 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_AOs, 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_AOs, matmul(P, K))
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! Total energy
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@ -145,24 +159,27 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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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,nBasSq,nBasSq,n_diis,err_diis,F_diis,err,F)
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call DIIS_extrapolation(rcond, nBas_AOs_Sq, nBas_AOs_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) call level_shifting(level_shift,nBas,nO,S,c,F)
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if(level_shift > 0d0 .and. Conv > thresh) then
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call level_shifting(level_shift, nBas_AOs, nBas_MOs, nO, S, c, F)
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endif
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! Diagonalize Fock matrix
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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,eHF)
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call diagonalize_matrix(nBas_MOs, cp, eHF)
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c = matmul(X, cp)
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! Density matrix
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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!P(:,:) = 2d0*matmul(c(:,1:nO), transpose(c(:,1:nO)))
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call dgemm('N', 'T', nBas_AOs, nBas_AOs, nO, 2.d0, c, nBas_AOs, c, nBas_AOs, 0.d0, P, nBas_AOs)
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! Dump results
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@ -185,14 +202,16 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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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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stop
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end if
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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,eHF,C,ENuc,ET,EV,EJ,EK,ERHF,dipole)
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call dipole_moment(nBas_AOs, P, nNuc, ZNuc, rNuc, dipole_int, dipole)
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call print_RHF(nBas_AOs, nBas_MOs, nO, eHF, c, ENuc, ET, EV, EJ, EK, ERHF, dipole)
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! Testing zone
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@ -205,4 +224,6 @@ subroutine RHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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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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end subroutine
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@ -190,6 +190,6 @@ subroutine RMOM(maxSCF,thresh,max_diis,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERHF,c,e,P)
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EK = 0.5d0*trace_matrix(nBas,matmul(P,K))
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ERHF = ET + EV + EJ + EK
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call print_RHF(nBas,nO,e,c,ENuc,ET,EV,EJ,EK,ERHF)
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call print_RHF(nBas,nBas,nO,e,c,ENuc,ET,EV,EJ,EK,ERHF)
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end subroutine
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@ -86,7 +86,7 @@ subroutine ROHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZN
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! Guess coefficients and demsity matrices
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call mo_guess(nBas,guess_type,S,Hc,X,c)
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call mo_guess(nBas,nBas,guess_type,S,Hc,X,c)
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do ispin=1,nspin
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P(:,:,ispin) = matmul(c(:,1:nO(ispin)),transpose(c(:,1:nO(ispin))))
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end do
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@ -185,7 +185,7 @@ subroutine ROHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZN
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if(level_shift > 0d0 .and. Conv > thresh) then
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do ispin=1,nspin
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call level_shifting(level_shift,nBas,maxval(nO),S,c,Ftot)
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call level_shifting(level_shift,nBas,nBas,maxval(nO),S,c,Ftot)
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end do
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end if
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@ -85,7 +85,7 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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! Guess coefficients and demsity matrices
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do ispin=1,nspin
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call mo_guess(nBas,guess_type,S,Hc,X,c(:,:,ispin))
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call mo_guess(nBas,nBas,guess_type,S,Hc,X,c(:,:,ispin))
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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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@ -186,7 +186,7 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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if(level_shift > 0d0 .and. Conv > thresh) then
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do ispin=1,nspin
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call level_shifting(level_shift,nBas,nO(ispin),S,c(:,:,ispin),F(:,:,ispin))
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call level_shifting(level_shift,nBas,nBas,nO(ispin),S,c(:,:,ispin),F(:,:,ispin))
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end do
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end if
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@ -94,7 +94,7 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r
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! Guess coefficients and density matrix
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call mo_guess(nBas,guess_type,S,Hc,X,c)
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call mo_guess(nBas,nBas,guess_type,S,Hc,X,c)
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! Initialization
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@ -166,7 +166,7 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r
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! Level shift
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if(level_shift > 0d0 .and. Conv > thresh) call level_shifting(level_shift,nBas,nO,S,c,F)
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if(level_shift > 0d0 .and. Conv > thresh) call level_shifting(level_shift,nBas,nBas,nO,S,c,F)
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! Diagonalize Fock matrix
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@ -207,7 +207,7 @@ subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,r
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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,eHF,C,ENuc,ET,EV,EJ,EK,ERHF,dipole)
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call print_RHF(nBas,nBas,nO,eHF,C,ENuc,ET,EV,EJ,EK,ERHF,dipole)
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! Testing zone
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@ -1,4 +1,4 @@
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subroutine core_guess(nBas,Hc,X,c)
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subroutine core_guess(nBas_AOs, nBas_MOs, Hc, X, c)
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! Core guess of the molecular orbitals for HF calculation
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@ -6,9 +6,9 @@ subroutine core_guess(nBas,Hc,X,c)
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! Input variables
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integer,intent(in) :: 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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integer,intent(in) :: nBas_AOs, nBas_MOs
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double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: X(nBas_AOs,nBas_MOs)
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! Local variables
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@ -18,16 +18,19 @@ subroutine core_guess(nBas,Hc,X,c)
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! Output variables
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double precision,intent(out) :: c(nBas,nBas)
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double precision,intent(out) :: c(nBas_AOs,nBas_MOs)
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! Memory allocation
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allocate(cp(nBas,nBas),e(nBas))
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allocate(cp(nBas_MOs,nBas_MOs), e(nBas_MOs))
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! Core guess
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cp(:,:) = matmul(transpose(X(:,:)), matmul(Hc(:,:), X(:,:)))
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call diagonalize_matrix(nBas,cp,e)
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call diagonalize_matrix(nBas_MOs, cp, e)
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c(:,:) = matmul(X(:,:), cp(:,:))
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deallocate(cp, e)
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end subroutine
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@ -1,4 +1,4 @@
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subroutine huckel_guess(nBas,S,Hc,X,c)
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subroutine huckel_guess(nBas_AOs, nBas_MOs, S, Hc, X, c)
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! Hickel guess
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@ -6,10 +6,10 @@ subroutine huckel_guess(nBas,S,Hc,X,c)
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! Input variables
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integer,intent(in) :: nBas
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double precision,intent(in) :: S(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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integer,intent(in) :: nBas_AOs, nBas_MOs
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double precision,intent(in) :: S(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs)
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double precision,intent(in) :: X(nBas_AOs,nBas_MOs)
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! Local variables
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@ -20,11 +20,11 @@ subroutine huckel_guess(nBas,S,Hc,X,c)
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! Output variables
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double precision,intent(out) :: c(nBas,nBas)
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double precision,intent(out) :: c(nBas_AOs,nBas_MOs)
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! Memory allocation
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allocate(F(nBas,nBas))
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allocate(F(nBas_AOs,nBas_AOs))
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! Extended Huckel parameter
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@ -32,9 +32,9 @@ subroutine huckel_guess(nBas,S,Hc,X,c)
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! GWH approximation
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do mu=1,nBas
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do mu = 1, nBas_AOs
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F(mu,mu) = Hc(mu,mu)
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do nu=mu+1,nBas
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do nu = mu+1, nBas_AOs
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F(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu))
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F(nu,mu) = F(mu,nu)
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@ -42,6 +42,8 @@ subroutine huckel_guess(nBas,S,Hc,X,c)
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end do
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end do
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call core_guess(nBas,F,X,c)
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call core_guess(nBas_AOs, nBas_MOs, F, X, c)
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||||
deallocate(F)
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -1,4 +1,7 @@
|
||||
subroutine mo_guess(nBas,guess_type,S,Hc,X,c)
|
||||
|
||||
! ---
|
||||
|
||||
subroutine mo_guess(nBas_AOs, nBas_MOs, guess_type, S, Hc, X, c)
|
||||
|
||||
! Guess of the molecular orbitals for HF calculation
|
||||
|
||||
@ -6,15 +9,15 @@ subroutine mo_guess(nBas,guess_type,S,Hc,X,c)
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nBas_AOs, nBas_MOs
|
||||
integer,intent(in) :: guess_type
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(in) :: S(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: X(nBas_AOs,nBas_MOs)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(inout) :: c(nBas,nBas)
|
||||
double precision,intent(inout) :: c(nBas_AOs,nBas_MOs)
|
||||
|
||||
if(guess_type == 0) then
|
||||
|
||||
@ -24,12 +27,12 @@ subroutine mo_guess(nBas,guess_type,S,Hc,X,c)
|
||||
elseif(guess_type == 1) then
|
||||
|
||||
write(*,*) 'Core guess...'
|
||||
call core_guess(nBas,Hc,X,c)
|
||||
call core_guess(nBas_AOs, nBas_MOs, Hc, X, c)
|
||||
|
||||
elseif(guess_type == 2) then
|
||||
|
||||
write(*,*) 'Huckel guess...'
|
||||
call huckel_guess(nBas,S,Hc,X,c)
|
||||
call huckel_guess(nBas_AOs, nBas_MOs, S, Hc, X, c)
|
||||
|
||||
elseif(guess_type == 3) then
|
||||
|
||||
|
||||
@ -1,4 +1,7 @@
|
||||
subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
|
||||
|
||||
! ---
|
||||
|
||||
subroutine print_RHF(nBas_AOs, nBas_MOs, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, ERHF, dipole)
|
||||
|
||||
! Print one-electron energies and other stuff for G0W0
|
||||
|
||||
@ -7,10 +10,10 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nBas_AOs, nBas_MOs
|
||||
integer,intent(in) :: nO
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: cHF(nBas,nBas)
|
||||
double precision,intent(in) :: eHF(nBas_MOs)
|
||||
double precision,intent(in) :: cHF(nBas_AOs,nBas_MOs)
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ET
|
||||
double precision,intent(in) :: EV
|
||||
@ -75,13 +78,13 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A50)') ' RHF orbital coefficients '
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call matout(nBas,nBas,cHF)
|
||||
call matout(nBas_AOs, nBas_MOs, cHF)
|
||||
write(*,*)
|
||||
end if
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
write(*,'(A50)') ' RHF orbital energies (au) '
|
||||
write(*,'(A50)') '---------------------------------------'
|
||||
call vecout(nBas,eHF)
|
||||
call vecout(nBas_MOs, eHF)
|
||||
write(*,*)
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -15,7 +15,7 @@ program QuAcK
|
||||
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
|
||||
logical :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh
|
||||
|
||||
integer :: nNuc,nBas_AOs
|
||||
integer :: nNuc, nBas_AOs, nBas_MOs
|
||||
integer :: nC(nspin)
|
||||
integer :: nO(nspin)
|
||||
integer :: nV(nspin)
|
||||
@ -31,6 +31,7 @@ program QuAcK
|
||||
double precision,allocatable :: X(:,:)
|
||||
double precision,allocatable :: dipole_int_AO(:,:,:)
|
||||
double precision,allocatable :: ERI_AO(:,:,:,:)
|
||||
double precision,allocatable :: Uvec(:,:), Uval(:)
|
||||
|
||||
double precision :: start_QuAcK,end_QuAcK,t_QuAcK
|
||||
double precision :: start_int ,end_int ,t_int
|
||||
@ -68,6 +69,8 @@ program QuAcK
|
||||
|
||||
logical :: dotest,doRtest,doUtest,doGtest
|
||||
|
||||
integer :: i, j
|
||||
|
||||
!-------------!
|
||||
! Hello World !
|
||||
!-------------!
|
||||
@ -128,6 +131,7 @@ program QuAcK
|
||||
! nV = number of virtual orbitals (see below) !
|
||||
! nR = number of Rydberg orbitals !
|
||||
! nBas_AOs = number of basis functions in AOs !
|
||||
! nBas_MOs = number of basis functions in MOs !
|
||||
!---------------------------------------------------!
|
||||
|
||||
call read_molecule(nNuc,nO,nC,nR)
|
||||
@ -153,7 +157,6 @@ program QuAcK
|
||||
allocate(T(nBas_AOs,nBas_AOs))
|
||||
allocate(V(nBas_AOs,nBas_AOs))
|
||||
allocate(Hc(nBas_AOs,nBas_AOs))
|
||||
allocate(X(nBas_AOs,nBas_AOs))
|
||||
allocate(ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs))
|
||||
allocate(dipole_int_AO(nBas_AOs,nBas_AOs,ncart))
|
||||
|
||||
@ -173,7 +176,39 @@ program QuAcK
|
||||
|
||||
! Compute orthogonalization matrix
|
||||
|
||||
call orthogonalization_matrix(nBas_AOs, S, X)
|
||||
!call orthogonalization_matrix(nBas_AOs, S, X)
|
||||
|
||||
allocate(Uvec(nBas_AOs,nBas_AOs), Uval(nBas_AOs))
|
||||
|
||||
Uvec(1:nBas_AOs,1:nBas_AOs) = S(1:nBas_AOs,1:nBas_AOs)
|
||||
call diagonalize_matrix(nBas_AOs, Uvec, Uval)
|
||||
|
||||
nBas_MOs = 0
|
||||
do i = 1, nBas_AOs
|
||||
if(Uval(i) > 1d-6) then
|
||||
Uval(i) = 1d0 / dsqrt(Uval(i))
|
||||
nBas_MOs = nBas_MOs + 1
|
||||
else
|
||||
write(*,*) ' Eigenvalue',i,'too small for canonical orthogonalization'
|
||||
end if
|
||||
end do
|
||||
|
||||
write(*,'(A38)') '--------------------------------------'
|
||||
write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas_AOs
|
||||
write(*,'(A38,1X,I16)') 'Number of basis functions (MOs)', nBas_MOs
|
||||
write(*,'(A38,1X,F9.3)') ' % of discarded orbitals = ', 100.d0 * (1.d0 - dble(nBas_MOs)/dble(nBas_AOs))
|
||||
write(*,'(A38)') '--------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
allocate(X(nBas_AOs,nBas_MOs))
|
||||
do j = 1, nBas_MOs
|
||||
do i = 1, nBas_AOs
|
||||
X(i,j) = Uvec(i,j) * Uval(j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(Uvec, Uval)
|
||||
|
||||
|
||||
!---------------------!
|
||||
! Choose QuAcK branch !
|
||||
@ -205,7 +240,7 @@ program QuAcK
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
|
||||
nNuc,nBas_AOs,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
|
||||
nNuc,nBas_AOs,nBas_MOs,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,spin_conserved,spin_flip,TDA, &
|
||||
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
|
||||
|
||||
@ -2,7 +2,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
|
||||
nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
|
||||
nNuc,nBas_AOs,nBas_MOs,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
|
||||
S,T,V,Hc,X,dipole_int_AO,ERI_AO,maxSCF_HF,max_diis_HF,thresh_HF,level_shift, &
|
||||
guess_type,mix,reg_MP,maxSCF_CC,max_diis_CC,thresh_CC,singlet,triplet,TDA, &
|
||||
maxSCF_GF,max_diis_GF,renorm_GF,thresh_GF,lin_GF,reg_GF,eta_GF,maxSCF_GW,max_diis_GW,thresh_GW, &
|
||||
@ -29,7 +29,7 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
logical,intent(in) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
|
||||
logical,intent(in) :: doG0T0eh,doevGTeh,doqsGTeh
|
||||
|
||||
integer,intent(in) :: nNuc,nBas
|
||||
integer,intent(in) :: nNuc,nBas_AOs,nBas_MOs
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
@ -38,13 +38,13 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
|
||||
double precision,intent(in) :: ZNuc(nNuc),rNuc(nNuc,ncart)
|
||||
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: T(nBas,nBas)
|
||||
double precision,intent(in) :: V(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: S(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: T(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: V(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: Hc(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: X(nBas_AOs,nBas_MOs)
|
||||
double precision,intent(in) :: dipole_int_AO(nBas_AOs,nBas_AOs,ncart)
|
||||
double precision,intent(in) :: ERI_AO(nBas_AOs,nBas_AOs,nBas_AOs,nBas_AOs)
|
||||
|
||||
integer,intent(in) :: maxSCF_HF,max_diis_HF
|
||||
double precision,intent(in) :: thresh_HF,level_shift,mix
|
||||
@ -109,8 +109,11 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
! Memory allocation !
|
||||
!-------------------!
|
||||
|
||||
allocate(cHF(nBas,nBas),eHF(nBas),PHF(nBas,nBas), &
|
||||
dipole_int_MO(nBas,nBas,ncart),ERI_MO(nBas,nBas,nBas,nBas))
|
||||
allocate(cHF(nBas_AOs,nBas_MOs))
|
||||
allocate(eHF(nBas_MOs))
|
||||
allocate(PHF(nBas_AOs,nBas_AOs))
|
||||
allocate(dipole_int_MO(nBas_AOs,nBas_AOs,ncart))
|
||||
allocate(ERI_MO(nBas_MOs,nBas_MOs,nBas_MOs,nBas_MOs))
|
||||
|
||||
!---------------------!
|
||||
! Hartree-Fock module !
|
||||
@ -119,12 +122,13 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doRHF) then
|
||||
|
||||
call wall_time(start_HF)
|
||||
! TODO
|
||||
call RHF(dotest, maxSCF_HF, thresh_HF, max_diis_HF, guess_type, level_shift, nNuc, ZNuc, rNuc, ENuc, &
|
||||
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF)
|
||||
nBas_AOs, nBas_MOs, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, eHF, cHF, PHF)
|
||||
call wall_time(end_HF)
|
||||
|
||||
t_HF = end_HF - start_HF
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RHF = ',t_HF,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for RHF = ',t_HF,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -132,12 +136,13 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doROHF) then
|
||||
|
||||
call wall_time(start_HF)
|
||||
! TODO
|
||||
call ROHF(dotest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF)
|
||||
nBas_AOs,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF)
|
||||
call wall_time(end_HF)
|
||||
|
||||
t_HF = end_HF - start_HF
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ROHF = ',t_HF,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ROHF = ',t_HF,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -155,17 +160,19 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
! Read and transform dipole-related integrals
|
||||
|
||||
do ixyz = 1, ncart
|
||||
call AOtoMO(nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
|
||||
! TODO
|
||||
call AOtoMO(nBas_AOs,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
|
||||
end do
|
||||
|
||||
! 4-index transform
|
||||
|
||||
call AOtoMO_ERI_RHF(nBas,cHF,ERI_AO,ERI_MO)
|
||||
! TODO
|
||||
call AOtoMO_ERI_RHF(nBas_AOs,cHF,ERI_AO,ERI_MO)
|
||||
|
||||
call wall_time(end_AOtoMO)
|
||||
|
||||
t_AOtoMO = end_AOtoMO - start_AOtoMO
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for AO to MO transformation = ',t_AOtoMO,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for AO to MO transformation = ',t_AOtoMO,' seconds'
|
||||
write(*,*)
|
||||
|
||||
!-----------------------------------!
|
||||
@ -177,11 +184,11 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(dostab) then
|
||||
|
||||
call wall_time(start_stab)
|
||||
call RHF_stability(nBas,nC,nO,nV,nR,nS,eHF,ERI_MO)
|
||||
call RHF_stability(nBas_AOs,nC,nO,nV,nR,nS,eHF,ERI_MO)
|
||||
call wall_time(end_stab)
|
||||
|
||||
t_stab = end_stab - start_stab
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for stability analysis = ',t_stab,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for stability analysis = ',t_stab,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -189,12 +196,13 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(dosearch) then
|
||||
|
||||
call wall_time(start_stab)
|
||||
! TODO
|
||||
call RHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,X,ERHF,eHF,cHF,PHF)
|
||||
nBas_AOs,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,X,ERHF,eHF,cHF,PHF)
|
||||
call wall_time(end_stab)
|
||||
|
||||
t_stab = end_stab - start_stab
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for stability analysis = ',t_stab,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for stability analysis = ',t_stab,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -208,11 +216,12 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doMP) then
|
||||
|
||||
call wall_time(start_MP)
|
||||
call RMP(dotest,doMP2,doMP3,reg_MP,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||
! TODO
|
||||
call RMP(dotest,doMP2,doMP3,reg_MP,nBas_AOs,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
|
||||
call wall_time(end_MP)
|
||||
|
||||
t_MP = end_MP - start_MP
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP = ',t_MP,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for MP = ',t_MP,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -227,12 +236,13 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doCC) then
|
||||
|
||||
call wall_time(start_CC)
|
||||
! TODO
|
||||
call RCC(dotest,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
|
||||
maxSCF_CC,thresh_CC,max_diis_CC,nBas,nC,nO,nV,nR,Hc,ERI_MO,ENuc,ERHF,eHF,cHF)
|
||||
maxSCF_CC,thresh_CC,max_diis_CC,nBas_AOs,nC,nO,nV,nR,Hc,ERI_MO,ENuc,ERHF,eHF,cHF)
|
||||
call wall_time(end_CC)
|
||||
|
||||
t_CC = end_CC - start_CC
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CC = ',t_CC,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for CC = ',t_CC,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -246,12 +256,13 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doCI) then
|
||||
|
||||
call wall_time(start_CI)
|
||||
call RCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, &
|
||||
! TODO
|
||||
call RCI(dotest,doCIS,doCIS_D,doCID,doCISD,doFCI,singlet,triplet,nBas_AOs,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, &
|
||||
eHF,ERHF,cHF,S)
|
||||
call wall_time(end_CI)
|
||||
|
||||
t_CI = end_CI - start_CI
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for CI = ',t_CI,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for CI = ',t_CI,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -265,12 +276,13 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doRPA) then
|
||||
|
||||
call wall_time(start_RPA)
|
||||
! TODO
|
||||
call RRPA(dotest,dophRPA,dophRPAx,docrRPA,doppRPA,TDA,doACFDT,exchange_kernel,singlet,triplet, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,cHF,S)
|
||||
nBas_AOs,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,cHF,S)
|
||||
call wall_time(end_RPA)
|
||||
|
||||
t_RPA = end_RPA - start_RPA
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RPA = ',t_RPA,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for RPA = ',t_RPA,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -284,14 +296,15 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doGF) then
|
||||
|
||||
call wall_time(start_GF)
|
||||
! TODO
|
||||
call RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm_GF,maxSCF_GF,thresh_GF,max_diis_GF, &
|
||||
dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,lin_GF,eta_GF,reg_GF, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas_AOs,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
|
||||
dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
call wall_time(end_GF)
|
||||
|
||||
t_GF = end_GF - start_GF
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GF2 = ',t_GF,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -305,14 +318,15 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doGW) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
! TODO
|
||||
call RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,maxSCF_GW,thresh_GW,max_diis_GW, &
|
||||
doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, &
|
||||
lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
|
||||
lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas_AOs,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
|
||||
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GW = ',t_GW,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GW = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
@ -326,14 +340,15 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
|
||||
if(doGT) then
|
||||
|
||||
call wall_time(start_GT)
|
||||
! TODO
|
||||
call RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp,doG0T0eh,doevGTeh,doqsGTeh, &
|
||||
maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE, &
|
||||
TDA_T,TDA,dBSE,dTDA,singlet,triplet,lin_GT,eta_GT,reg_GT,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
nBas_AOs,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
call wall_time(end_GT)
|
||||
|
||||
t_GT = end_GT - start_GT
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GT = ',t_GT,' seconds'
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GT = ',t_GT,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine level_shifting(level_shift,nBas,nO,S,c,F)
|
||||
subroutine level_shifting(level_shift, nBas_AOs, nBas_MOs, nO, S, c, F)
|
||||
|
||||
! Perform level-shifting on the Fock matrix
|
||||
|
||||
@ -7,10 +7,10 @@ subroutine level_shifting(level_shift,nBas,nO,S,c,F)
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: level_shift
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nBas_AOs, nBas_MOs
|
||||
integer,intent(in) :: nO
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: c(nBas,nBas)
|
||||
double precision,intent(in) :: S(nBas_AOs,nBas_AOs)
|
||||
double precision,intent(in) :: c(nBas_AOs,nBas_MOs)
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -21,17 +21,19 @@ subroutine level_shifting(level_shift,nBas,nO,S,c,F)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(inout):: F(nBas,nBas)
|
||||
double precision,intent(inout):: F(nBas_AOs,nBas_AOs)
|
||||
|
||||
allocate(F_MO(nBas,nBas),Sc(nBas,nBas))
|
||||
allocate(F_MO(nBas_MOs,nBas_MOs), Sc(nBas_AOs,nBas_MOs))
|
||||
|
||||
F_MO(:,:) = matmul(transpose(c), matmul(F, c))
|
||||
|
||||
do a=nO+1,nBas
|
||||
do a = nO+1, nBas_MOs
|
||||
F_MO(a,a) = F_MO(a,a) + level_shift
|
||||
end do
|
||||
|
||||
Sc(:,:) = matmul(S, c)
|
||||
F(:,:) = matmul(Sc, matmul(F_MO, transpose(Sc)))
|
||||
|
||||
deallocate(F_MO, Sc)
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -1,3 +1,6 @@
|
||||
|
||||
! ---
|
||||
|
||||
subroutine orthogonalization_matrix(nBas, S, X)
|
||||
|
||||
! Compute the orthogonalization matrix X
|
||||
@ -35,6 +38,24 @@ subroutine orthogonalization_matrix(nBas,S,X)
|
||||
|
||||
if(ortho_type == 1) then
|
||||
|
||||
!
|
||||
! S V = V s where
|
||||
!
|
||||
! V.T V = 1 and s > 0 (S is positive def)
|
||||
!
|
||||
! S = V s V.T
|
||||
! = V s^0.5 s^0.5 V.T
|
||||
! = V s^0.5 V.T V s^0.5 V.T
|
||||
! = S^0.5 S^0.5
|
||||
!
|
||||
! where
|
||||
!
|
||||
! S^0.5 = V s^0.5 V.T
|
||||
!
|
||||
! X = S^(-0.5)
|
||||
! = V s^(-0.5) V.T
|
||||
!
|
||||
|
||||
! write(*,*)
|
||||
! write(*,*) ' Lowdin orthogonalization'
|
||||
! write(*,*)
|
||||
@ -50,7 +71,7 @@ subroutine orthogonalization_matrix(nBas,S,X)
|
||||
|
||||
end if
|
||||
|
||||
Uval(i) = 1d0/sqrt(Uval(i))
|
||||
Uval(i) = 1d0 / dsqrt(Uval(i))
|
||||
|
||||
end do
|
||||
|
||||
@ -69,7 +90,7 @@ subroutine orthogonalization_matrix(nBas,S,X)
|
||||
|
||||
if(Uval(i) > thresh) then
|
||||
|
||||
Uval(i) = 1d0/sqrt(Uval(i))
|
||||
Uval(i) = 1d0 / dsqrt(Uval(i))
|
||||
|
||||
else
|
||||
|
||||
@ -117,3 +138,6 @@ subroutine orthogonalization_matrix(nBas,S,X)
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
@ -24,10 +24,10 @@ subroutine read_basis_pyscf(nBas_AOs, nO, nV)
|
||||
read(3, *) nBas_AOs
|
||||
close(unit=3)
|
||||
|
||||
write(*,'(A38)') '--------------------------------------'
|
||||
write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas_AOs
|
||||
write(*,'(A38)') '--------------------------------------'
|
||||
write(*,*)
|
||||
! write(*,'(A38)') '--------------------------------------'
|
||||
! write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas_AOs
|
||||
! write(*,'(A38)') '--------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
! Number of virtual orbitals
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user