mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
start cRHF
This commit is contained in:
parent
cea30b737c
commit
6a00d176df
216
src/HF/cRHF.f90
Normal file
216
src/HF/cRHF.f90
Normal file
@ -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
|
||||
Loading…
Reference in New Issue
Block a user