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Starting chem pot

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This commit is contained in:
Mauricio Rodriguez-Mayorga 2025-01-27 16:52:08 +01:00
parent 79fada93da
commit fde7d42202
3 changed files with 20 additions and 14 deletions
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17
src/HF/HFB.f90
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@ -1,5 +1,5 @@
subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nOrb,nO,S,T,V,Hc,ERI,dipole_int,X,EHFB,eHF,c,P,Panom,F)
nBas,nOrb,nO,S,T,V,Hc,ERI,dipole_int,X,EHFB,eHF,c,P,Panom,F,Delta)
! Perform Hartree-Fock Bogoliubov calculation
@ -40,6 +40,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
double precision :: EJ
double precision :: EK
double precision :: EL
double precision :: chem_pot
double precision :: dipole(ncart)
double precision :: Conv
@ -62,6 +63,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
double precision,intent(out) :: P(nBas,nBas)
double precision,intent(out) :: Panom(nBas,nBas)
double precision,intent(out) :: F(nBas,nBas)
double precision,intent(out) :: Delta(nBas,nBas)
! Hello world
@ -89,10 +91,11 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
allocate(err_diis(nBas_Sq,max_diis))
allocate(F_diis(nBas_Sq,max_diis))
! Guess coefficients and density matrix
! Guess coefficients, density matrix, and chem. pot
chem_pot = 0d0
P(:,:) = 2d0 * matmul(c(:,1:nO), transpose(c(:,1:nO)))
Panom(:,:) = -P(:,:)
Panom(:,:) = -P(:,:) ! Do sth TODO
! Initialization
@ -127,6 +130,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
call anomalous_matrix_AO_basis(nBas,Panom,ERI,L)
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
Delta(:,:) = L(:,:)
! Check convergence
@ -151,11 +155,11 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
! Anomalous energy
EL = 0.25d0*trace_matrix(nBas,matmul(-Panom,L))
EL = -0.25d0*trace_matrix(nBas,matmul(Panom,L))
! Total energy
EHFB = ET + EV + EJ + EK
EHFB = ET + EV + EJ + EK + EL
! DIIS extrapolation
@ -182,6 +186,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
! Density matrix
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
Panom(:,:) = -P(:,:) ! Do sth TODO
! Dump results
@ -213,7 +218,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc, &
! Compute dipole moments
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int,dipole)
call print_HFB(nBas,nOrb,nO,eHF,c,ENuc,ET,EV,EJ,EK,EL,EHFB,dipole)
call print_HFB(nBas,nOrb,nO,eHF,c,ENuc,ET,EV,EJ,EK,EL,EHFB,chem_pot,dipole)
! Testing zone

5
src/HF/print_HFB.f90
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@ -1,7 +1,7 @@
! ---
subroutine print_HFB(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, EL, ERHF, dipole)
subroutine print_HFB(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, EL, ERHF, chem_pot, dipole)
! Print one-electron energies and other stuff for G0W0
@ -21,6 +21,7 @@ subroutine print_HFB(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, EL, ERHF, d
double precision,intent(in) :: EK
double precision,intent(in) :: EL
double precision,intent(in) :: ERHF
double precision,intent(in) :: chem_pot
double precision,intent(in) :: dipole(ncart)
! Local variables
@ -61,6 +62,8 @@ subroutine print_HFB(nBas, nOrb, nO, eHF, cHF, ENuc, ET, EV, EJ, EK, EL, ERHF, d
write(*,'(A33,1X,F16.6,A3)') ' HFB LUMO energy = ',eHF(LUMO)*HaToeV,' eV'
write(*,'(A33,1X,F16.6,A3)') ' HFB HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,'(A50)') '---------------------------------------'
write(*,'(A33,1X,F16.10,A3)') ' Chemical potential = ',chem_pot,' au'
write(*,'(A50)') '---------------------------------------'
write(*,'(A36)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
write(*,'(10X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD

12
src/QuAcK/BQuAcK.f90
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@ -43,10 +43,9 @@ subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,
double precision,allocatable :: PHF(:,:)
double precision,allocatable :: PanomHF(:,:)
double precision,allocatable :: FHF(:,:)
double precision,allocatable :: Delta(:,:)
double precision :: ERHF,EHFB
! double precision,allocatable :: dipole_int_MO(:,:,:)
double precision,allocatable :: ERI_AO(:,:,:,:)
! double precision,allocatable :: ERI_MO(:,:,:,:)
write(*,*)
write(*,*) '******************************'
@ -63,8 +62,7 @@ subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,
allocate(PHF(nBas,nBas))
allocate(PanomHF(nBas,nBas))
allocate(FHF(nBas,nBas))
! allocate(dipole_int_MO(nOrb,nOrb,ncart))
! allocate(ERI_MO(nOrb,nOrb,nOrb,nOrb))
allocate(Delta(nBas,nBas))
allocate(ERI_AO(nBas,nBas,nBas,nBas))
call wall_time(start_int)
@ -94,7 +92,8 @@ subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,
! Continue with a HFB calculation
call wall_time(start_HF)
call HFB(dotest,maxSCF_HF,thresh_HF,max_diis_HF,level_shift,nNuc,ZNuc,rNuc,ENuc, &
nBas,nOrb,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHFB,eHF,cHF,PHF,PanomHF,FHF)
nBas,nOrb,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EHFB,eHF,cHF,PHF,PanomHF, &
FHF,Delta)
call wall_time(end_HF)
t_HF = end_HF - start_HF
@ -110,8 +109,7 @@ subroutine BQuAcK(working_dir,dotest,doHFB,nNuc,nBas,nOrb,nC,nO,nV,nR,ENuc,ZNuc,
deallocate(PHF)
deallocate(PanomHF)
deallocate(FHF)
! deallocate(dipole_int_MO)
! deallocate(ERI_MO)
deallocate(Delta)
deallocate(ERI_AO)
end subroutine