@@ -27,25 +27,23 @@ subroutine SCF(E)
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!
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! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!
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use ehrensubs , only: ehrendyn_init
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- use garcha_mod, only : NCO, natom, Nang, number_restr, hybrid_converg, MEMO,&
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+ use garcha_mod, only : NCO, natom, number_restr, hybrid_converg, MEMO, &
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igrid, energy_freq, converge, noconverge, lowdin, &
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cubegen_only, VCINP, primera, Nunp, GOLD, igrid2, &
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- predcoef, nsol, r, pc, DIIS, told, Etold, Enucl, Iz, &
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- Eorbs, NMAX,Dbug, doing_ehrenfest, first_step, &
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- total_time, MO_coef_at, MO_coef_at_b, Smat, good_cut,&
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+ nsol, r, pc, DIIS, told, Etold, Iz, &
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+ Eorbs, NMAX,Dbug, doing_ehrenfest, &
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+ MO_coef_at, MO_coef_at_b, Smat, good_cut, &
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ndiis, rhoalpha, rhobeta, OPEN , RealRho, d, ntatom, &
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Eorbs_b, npas, X, npasw, Fmat_vec, Fmat_vec2, &
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Ginv_vec, Gmat_vec, Hmat_vec, Pmat_en_wgt, Pmat_vec
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- use ECP_mod, only : ecpmode, term1e, VAAA, VAAB, VBAC, &
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- FOCK_ECP_read,FOCK_ECP_write,IzECP
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+ use ECP_mod, only : ecpmode
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use field_data, only: field, fx, fy, fz
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use field_subs, only: field_calc, field_setup_old
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- use td_data, only: timedep, tdrestart, tdstep
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+ use td_data, only: timedep, tdrestart
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use transport_data, only : generate_rho0
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use time_dependent, only : TD
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use faint_cpu, only: int1, intsol, int2, int3mem, int3lu
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- use tbdft_data, only : tbdft_calc, MTBDFT, MTB, chargeA_TB, chargeB_TB, &
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- rhoa_tbdft, rhob_tbdft
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+ use tbdft_data, only : tbdft_calc, MTBDFT, MTB, rhoa_tbdft, rhob_tbdft
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use tbdft_subs, only : tbdft_init, getXY_TBDFT, build_chimera_TBDFT, &
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extract_rhoDFT, construct_rhoTBDFT, tbdft_scf_output
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use cubegen , only: cubegen_vecin, cubegen_matin, cubegen_write
@@ -67,8 +65,7 @@ subroutine SCF(E)
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use fileio , only: write_energies, write_energy_convergence, &
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write_final_convergence
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use fileio_data , only: verbose
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- use basis_data , only: kkinds, kkind, cools, cool, Nuc, nshell, ncont, a, &
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- c, M, Md
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+ use basis_data , only: kkinds, kkind, cools, cool, Nuc, nshell, M, Md
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! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!
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@@ -84,11 +81,6 @@ subroutine SCF(E)
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! The following two variables are in a part of the code that is never
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! used. Check if these must be taken out...
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- real * 8 :: factor
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- integer :: IDAMP
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-
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- real * 8 , allocatable :: rho_test(:,:)
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- real * 8 , allocatable :: fockat(:,:)
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real * 8 , allocatable :: morb_coefon(:,:)
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!- -----------------------------------------------------------------------------!
@@ -117,11 +109,8 @@ subroutine SCF(E)
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real * 8 , allocatable :: sqsmat(:,:)
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real * 8 , allocatable :: tmpmat(:,:)
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- real * 8 :: dipxyz(3 )
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-
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! FIELD variables (maybe temporary)
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- real * 8 :: Qc, Qc2, g
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- integer :: ng2
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+ real * 8 :: Qc, Qc2
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!- -----------------------------------------------------------------------------!
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! Energy contributions and convergence
@@ -156,9 +145,6 @@ subroutine SCF(E)
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integer :: MM, MM2, MMd, Md2
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integer :: M1, M2
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- real * 8 , allocatable :: Y(:,:)
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- real * 8 , allocatable :: Ytrans(:,:)
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- real * 8 , allocatable :: Xtrans(:,:)
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! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%!
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! carlos: Operators for matrices with alpha and beta spins.
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