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mirror of https://github.com/pfloos/quack synced 2024-07-14 15:14:46 +02:00

start cRHF

This commit is contained in:
Pierre-Francois Loos 2024-04-21 22:29:18 +02:00
parent cea30b737c
commit 6a00d176df

216
src/HF/cRHF.f90 Normal file
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@ -0,0 +1,216 @@
subroutine cRHF(dotest,maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,ERHF,eHF,c,P)
! Perform complex restricted Hartree-Fock calculation
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
integer,intent(in) :: guess_type
double precision,intent(in) :: thresh
double precision,intent(in) :: level_shift
integer,intent(in) :: nBas
integer,intent(in) :: nO
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)
double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc
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) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
integer :: nSCF
integer :: nBasSq
integer :: n_diis
double precision :: ET
double precision :: EV
double precision :: EJ
double precision :: EK
double precision :: dipole(ncart)
double precision :: Conv
double precision :: rcond
double precision,external :: trace_matrix
double precision,allocatable :: err(:,:)
double precision,allocatable :: err_diis(:,:)
double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: J(:,:)
double precision,allocatable :: K(:,:)
double precision,allocatable :: cp(:,:)
double precision,allocatable :: F(:,:)
double precision,allocatable :: Fp(:,:)
complex,allocatable :: W(:,:)
complex,
! Output variables
double precision,intent(out) :: ERHF
double precision,intent(out) :: eHF(nBas)
double precision,intent(inout):: c(nBas,nBas)
double precision,intent(out) :: P(nBas,nBas)
! Hello world
write(*,*)
write(*,*)'*************************************'
write(*,*)'* Complex Restricted HF Calculation *'
write(*,*)'*************************************'
write(*,*)
! Useful quantities
nBasSq = nBas*nBas
! Memory allocation
allocate(J(nBas,nBas),K(nBas,nBas),err(nBas,nBas),cp(nBas,nBas),F(nBas,nBas), &
Fp(nBas,nBas),err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis), &
W(nBas,nBas))
! Read CAP integrals from file
! call read_CAP_integrals()
! Guess coefficients and density matrix
call mo_guess(nBas,guess_type,S,Hc,X,c)
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
! Initialization
n_diis = 0
F_diis(:,:) = 0d0
err_diis(:,:) = 0d0
rcond = 0d0
Conv = 1d0
nSCF = 0
!------------------------------------------------------------------------
! Main SCF loop
!------------------------------------------------------------------------
write(*,*)
write(*,*)'-----------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
'|','#','|','E(RHF)','|','EJ(RHF)','|','EK(RHF)','|','Conv','|'
write(*,*)'-----------------------------------------------------------------------------'
do while(Conv > thresh .and. nSCF < maxSCF)
! Increment
nSCF = nSCF + 1
! Build Fock matrix
call Hartree_matrix_AO_basis(nBas,P,ERI,J)
call exchange_matrix_AO_basis(nBas,P,ERI,K)
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
! Check convergence
err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
if(nSCF > 1) Conv = maxval(abs(err))
! Kinetic energy
ET = trace_matrix(nBas,matmul(P,T))
! Potential energy
EV = trace_matrix(nBas,matmul(P,V))
! Hartree energy
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
! Exchange energy
EK = 0.25d0*trace_matrix(nBas,matmul(P,K))
! Total energy
ERHF = ET + EV + EJ + EK
! DIIS extrapolation
if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,err_diis,F_diis,err,F)
end if
! Level shift
if(level_shift > 0d0 .and. Conv > thresh) call level_shifting(level_shift,nBas,nO,S,c,F)
! Diagonalize Fock matrix
Fp = matmul(transpose(X),matmul(F,X))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas,cp,eHF)
c = matmul(X,cp)
! Density matrix
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
! Dump results
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,E10.2,1X,A1,1X)') &
'|',nSCF,'|',ERHF + ENuc,'|',EJ,'|',EK,'|',Conv,'|'
end do
write(*,*)'-----------------------------------------------------------------------------'
!------------------------------------------------------------------------
! End of SCF loop
!------------------------------------------------------------------------
! Did it actually converge?
if(nSCF == maxSCF) then
write(*,*)
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)' Convergence failed '
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)
stop
end if
! Compute dipole moments
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
call print_RHF(nBas,nO,eHF,C,ENuc,ET,EV,EJ,EK,ERHF,dipole)
! Testing zone
if(dotest) then
call dump_test_value('R','RHF energy',ERHF)
call dump_test_value('R','RHF HOMO energy',eHF(nO))
call dump_test_value('R','RHF LUMO energy',eHF(nO+1))
call dump_test_value('R','RHF dipole moment',norm2(dipole))
end if
end subroutine