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Geometrical Response Basis Sets generated using CP2K Atom Code
svn-origin-rev: 17568
This commit is contained in:
Jürg Hutter
parent
10bff1e61c
commit
368a85fda5
11 changed files with 1549 additions and 55 deletions
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@ -42,7 +42,7 @@ MODULE ai_onecenter
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PUBLIC :: sg_overlap, sg_kinetic, sg_nuclear, sg_erf, sg_gpot, &
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sg_proj_ol, sg_coulomb, sg_exchange, sg_kinnuc, &
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sg_erfc
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sg_erfc, sg_conf
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PUBLIC :: sto_overlap, sto_kinetic, sto_nuclear
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CONTAINS
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@ -242,7 +242,6 @@ CONTAINS
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! wavefunction history
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NULLIFY (history%dmat, history%hmat)
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CALL atom_history_init(history, atom%optimization, fmat%op)
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is_converged = .FALSE.
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iter = 0
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DO !SCF Loop
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@ -9,6 +9,7 @@ MODULE atom_energy
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USE atom_electronic_structure, ONLY: calculate_atom
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USE atom_fit, ONLY: atom_fit_density,&
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atom_fit_kgpot
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USE atom_grb, ONLY: atom_grb_construction
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USE atom_operators, ONLY: atom_int_release,&
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atom_int_setup,&
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atom_ppint_release,&
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@ -433,6 +434,13 @@ CONTAINS
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END DO
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END DO
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! generate a geometrical response basis (GRB)
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iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%GEOMETRICAL_RESPONSE_BASIS", extension=".log")
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IF (iw > 0) THEN
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CALL atom_grb_construction(atom_info, atom_section, iw)
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END IF
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CALL cp_print_key_finished_output(iw, logger, atom_section, "PRINT%GEOMETRICAL_RESPONSE_BASIS")
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! Analyze basis sets
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iw = cp_print_key_unit_nr(logger, atom_section, "PRINT%ANALYZE_BASIS", extension=".log")
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IF (iw > 0) THEN
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@ -590,7 +598,7 @@ CONTAINS
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amat(i, i) = amat(i, i)-1._dp
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END DO
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IF (MAXVAL(ABS(amat)) > 1.e-12) THEN
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WRITE (iw, '(A,G20.10)') " Orthogonality error ", MAXVAL(ABS(amat))
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WRITE (iw, '(/,A,G20.10)') " Orthogonality error ", MAXVAL(ABS(amat))
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END IF
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DEALLOCATE (amat)
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149
src/atom_fit.F
149
src/atom_fit.F
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@ -313,6 +313,7 @@ CONTAINS
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END IF
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basis%bf = 0._dp
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basis%dbf = 0._dp
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basis%ddbf = 0._dp
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nr = basis%grid%nr
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DO l = 0, 3
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DO i = 1, basis%nbas(l)
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@ -322,6 +323,8 @@ CONTAINS
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ear = EXP(-al*basis%grid%rad(k)**2)
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basis%bf(k, i, l) = rk**l*ear
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basis%dbf(k, i, l) = (REAL(l, dp)*rk**(l-1)-2._dp*al*rk**(l+1))*ear
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basis%ddbf(k, i, l) = (REAL(l*(l-1), dp)*rk**(l-2)- &
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2._dp*al*REAL(2*l+1, dp)*rk**(l)+4._dp*al*rk**(l+2))*ear
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END DO
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END DO
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END DO
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@ -334,6 +337,7 @@ CONTAINS
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END DO
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basis%bf = 0._dp
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basis%dbf = 0._dp
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basis%ddbf = 0._dp
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nr = basis%grid%nr
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DO l = 0, 3
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DO i = 1, basis%nbas(l)
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@ -342,9 +346,11 @@ CONTAINS
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pf = (2._dp*al)**nl*SQRT(2._dp*al/fac(2*nl))
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DO k = 1, nr
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rk = basis%grid%rad(k)
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ear = EXP(-al*basis%grid%rad(k))
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basis%bf(k, i, l) = pf*rk**(nl-1)*ear
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basis%dbf(k, i, l) = pf*(REAL(nl-1, dp)/rk-al)*rk**(nl-1)*ear
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ear = rk**(nl-1)*EXP(-al*rk)
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basis%bf(k, i, l) = pf*ear
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basis%dbf(k, i, l) = pf*(REAL(nl-1, dp)/rk-al)*ear
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basis%ddbf(k, i, l) = pf*(REAL((nl-2)*(nl-1), dp)/rk/rk &
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-al*REAL(2*(nl-1), dp)/rk+al*al)*ear
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END DO
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END DO
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END DO
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@ -398,6 +404,7 @@ CONTAINS
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END IF
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basis%bf = 0._dp
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basis%dbf = 0._dp
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basis%ddbf = 0._dp
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nr = basis%grid%nr
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DO l = 0, 3
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DO i = 1, basis%nbas(l)
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@ -407,6 +414,8 @@ CONTAINS
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ear = EXP(-al*basis%grid%rad(k)**2)
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basis%bf(k, i, l) = rk**l*ear
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basis%dbf(k, i, l) = (REAL(l, dp)*rk**(l-1)-2._dp*al*rk**(l+1))*ear
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basis%ddbf(k, i, l) = (REAL(l*(l-1), dp)*rk**(l-2)- &
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2._dp*al*REAL(2*l+1, dp)*rk**(l)+4._dp*al*rk**(l+2))*ear
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END DO
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END DO
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END DO
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@ -419,6 +428,7 @@ CONTAINS
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END DO
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basis%bf = 0._dp
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basis%dbf = 0._dp
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basis%ddbf = 0._dp
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nr = basis%grid%nr
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DO l = 0, 3
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DO i = 1, basis%nbas(l)
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@ -427,9 +437,11 @@ CONTAINS
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pf = (2._dp*al)**nl*SQRT(2._dp*al/fac(2*nl))
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DO k = 1, nr
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rk = basis%grid%rad(k)
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ear = EXP(-al*basis%grid%rad(k))
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basis%bf(k, i, l) = pf*rk**(nl-1)*ear
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basis%dbf(k, i, l) = pf*(REAL(nl-1, dp)/rk-al)*rk**(nl-1)*ear
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ear = rk**(nl-1)*EXP(-al*rk)
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basis%bf(k, i, l) = pf*ear
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basis%dbf(k, i, l) = pf*(REAL(nl-1, dp)/rk-al)*ear
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basis%ddbf(k, i, l) = pf*(REAL((nl-2)*(nl-1), dp)/rk/rk &
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-al*REAL(2*(nl-1), dp)/rk+al*al)*ear
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END DO
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END DO
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END DO
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@ -476,15 +488,15 @@ CONTAINS
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CHARACTER(len=*), PARAMETER :: routineN = 'atom_fit_pseudo', &
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routineP = moduleN//':'//routineN
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CHARACTER(len=2) :: pc1, pc2
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CHARACTER(len=2) :: pc1, pc2, pct
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INTEGER :: i, i1, i2, iw, j, j1, j2, k, l, m, n, &
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n10, np, nre, nreinit, ntarget
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INTEGER, ALLOCATABLE, DIMENSION(:, :) :: xtob
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INTEGER, DIMENSION(0:3) :: ncore
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LOGICAL :: explicit
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REAL(KIND=dp) :: afun, charge, de, deig, drho, dx, eig, fopt, oc, pchg, peig, pv, rcm, rcov, &
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rmax, t_ener, t_semi, t_valence, t_virt, w_ener, w_node, w_psir0, w_semi, w_valence, &
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w_virt, wtot
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rmax, semicore_level, t_ener, t_psir0, t_semi, t_valence, t_virt, w_ener, w_node, &
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w_psir0, w_semi, w_valence, w_virt, wtot
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REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: x, xi
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REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: wem
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REAL(KIND=dp), ALLOCATABLE, &
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@ -506,6 +518,7 @@ CONTAINS
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CALL section_vals_val_get(powell_section, "WEIGHT_POT_NODE", r_val=w_node)
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CALL section_vals_val_get(powell_section, "WEIGHT_DELTA_ENERGY", r_val=w_ener)
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CALL section_vals_val_get(powell_section, "TARGET_PSIR0", r_val=t_psir0)
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CALL section_vals_val_get(powell_section, "WEIGHT_PSIR0", r_val=w_psir0)
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CALL section_vals_val_get(powell_section, "RCOV_MULTIPLICATION", r_val=rcm)
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@ -514,6 +527,8 @@ CONTAINS
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CALL section_vals_val_get(powell_section, "TARGET_POT_SEMICORE", r_val=t_semi)
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CALL section_vals_val_get(powell_section, "TARGET_DELTA_ENERGY", r_val=t_ener)
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CALL section_vals_val_get(powell_section, "SEMICORE_LEVEL", r_val=semicore_level)
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n = SIZE(atom_info, 1)
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m = SIZE(atom_info, 2)
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ALLOCATE (wem(n, m))
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@ -598,12 +613,14 @@ CONTAINS
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atom%orbitals%wrefene(k, l, 1) = w_virt
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atom%orbitals%wrefchg(k, l, 1) = w_virt/100._dp
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atom%orbitals%crefene(k, l, 1) = t_virt
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atom%orbitals%reftype(k, l, 1) = "U1"
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ntarget = ntarget+2
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wtot = wtot+atom%weight*(w_virt+w_virt/100._dp)
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ELSE
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atom%orbitals%wrefene(k, l, 1) = w_virt/100._dp
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atom%orbitals%wrefchg(k, l, 1) = 0._dp
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atom%orbitals%crefene(k, l, 1) = t_virt*10._dp
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atom%orbitals%reftype(k, l, 1) = "U2"
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ntarget = ntarget+1
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wtot = wtot+atom%weight*w_virt/100._dp
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END IF
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@ -611,23 +628,27 @@ CONTAINS
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atom%orbitals%wrefene(k, l, 1) = w_semi
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atom%orbitals%wrefchg(k, l, 1) = w_semi/100._dp
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atom%orbitals%crefene(k, l, 1) = t_semi
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atom%orbitals%reftype(k, l, 1) = "SC"
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ntarget = ntarget+2
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wtot = wtot+atom%weight*(w_semi+w_semi/100._dp)
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ELSE
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IF (ABS(atom%state%occupation(l, k)-REAL(4*l+2, KIND=dp)) < 0.01_dp .AND. &
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ABS(atom%orbitals%refene(k, l, 1)*evolt) > 30._dp) THEN
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ABS(atom%orbitals%refene(k, l, 1)) > semicore_level) THEN
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! full shell semicore
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atom%orbitals%wrefene(k, l, 1) = w_semi
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atom%orbitals%wrefchg(k, l, 1) = w_semi/100._dp
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atom%orbitals%crefene(k, l, 1) = t_semi
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atom%orbitals%reftype(k, l, 1) = "SC"
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wtot = wtot+atom%weight*(w_semi+w_semi/100._dp)
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ELSE
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atom%orbitals%wrefene(k, l, 1) = w_valence
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atom%orbitals%wrefchg(k, l, 1) = w_valence/100._dp
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atom%orbitals%crefene(k, l, 1) = t_valence
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atom%orbitals%reftype(k, l, 1) = "VA"
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wtot = wtot+atom%weight*(w_valence+w_valence/100._dp)
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END IF
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IF (l == 0) THEN
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atom%orbitals%tpsir0(k, 1) = t_psir0
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atom%orbitals%wpsir0(k, 1) = w_psir0
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wtot = wtot+atom%weight*w_psir0
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END IF
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@ -670,12 +691,14 @@ CONTAINS
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atom%orbitals%wrefene(k, l, 1:2) = w_virt
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atom%orbitals%wrefchg(k, l, 1:2) = w_virt/100._dp
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atom%orbitals%crefene(k, l, 1:2) = t_virt
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atom%orbitals%reftype(k, l, 1:2) = "U1"
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ntarget = ntarget+4
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wtot = wtot+atom%weight*2._dp*(w_virt+w_virt/100._dp)
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ELSE
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atom%orbitals%wrefene(k, l, 1:2) = w_virt/100._dp
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atom%orbitals%wrefchg(k, l, 1:2) = 0._dp
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atom%orbitals%crefene(k, l, 1:2) = t_virt*10.0_dp
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atom%orbitals%reftype(k, l, 1:2) = "U2"
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wtot = wtot+atom%weight*2._dp*w_virt/100._dp
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ntarget = ntarget+2
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END IF
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@ -683,23 +706,27 @@ CONTAINS
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atom%orbitals%wrefene(k, l, 1:2) = w_semi
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atom%orbitals%wrefchg(k, l, 1:2) = w_semi/100._dp
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atom%orbitals%crefene(k, l, 1:2) = t_semi
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atom%orbitals%reftype(k, l, 1:2) = "SC"
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ntarget = ntarget+4
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wtot = wtot+atom%weight*2._dp*(w_semi+w_semi/100._dp)
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ELSE
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IF (ABS(atom%state%occupation(l, k)-REAL(2*l+1, KIND=dp)) < 0.01_dp .AND. &
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ABS(atom%orbitals%refene(k, l, 1)*evolt) > 30._dp) THEN
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ABS(atom%orbitals%refene(k, l, 1)) > semicore_level) THEN
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atom%orbitals%wrefene(k, l, 1:2) = w_semi
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atom%orbitals%wrefchg(k, l, 1:2) = w_semi/100._dp
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atom%orbitals%crefene(k, l, 1:2) = t_semi
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atom%orbitals%reftype(k, l, 1:2) = "SC"
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wtot = wtot+atom%weight*2._dp*(w_semi+w_semi/100._dp)
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ELSE
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atom%orbitals%wrefene(k, l, 1:2) = w_valence
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atom%orbitals%wrefchg(k, l, 1:2) = w_valence/100._dp
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atom%orbitals%crefene(k, l, 1:2) = t_valence
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atom%orbitals%reftype(k, l, 1:2) = "VA"
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wtot = wtot+atom%weight*2._dp*(w_valence+w_valence/100._dp)
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END IF
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ntarget = ntarget+4
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IF (l == 0) THEN
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atom%orbitals%tpsir0(k, 1:2) = t_psir0
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atom%orbitals%wpsir0(k, 1:2) = w_psir0
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wtot = wtot+atom%weight*2._dp*w_psir0
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END IF
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@ -779,8 +806,9 @@ CONTAINS
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ELSE
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WRITE (pc2, "(I2)") MIN(NINT(pchg), 99)
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END IF
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WRITE (iunit, '(I5,I5,F14.2,F21.10,F14.6,"[",A2,"]",F13.6,"[",A2,"]")') &
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l, k, oc, eig*evolt, deig*evolt, pc1, drho, pc2
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pct = atom%orbitals%reftype(k, l, 1)
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WRITE (iunit, '(I5,I5,F14.2,F21.10,A3,F11.6,"[",A2,"]",F13.6,"[",A2,"]")') &
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l, k, oc, eig*evolt, pct, deig*evolt, pc1, drho, pc2
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END DO
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END IF
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END DO
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@ -809,8 +837,9 @@ CONTAINS
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ELSE
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WRITE (pc2, "(I2)") MIN(NINT(pchg), 99)
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END IF
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WRITE (iunit, '(I5,I5,2X,A5,F11.2,F19.10,F13.6,"[",A2,"]",F12.6,"[",A2,"]")') &
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l, k, "alpha", oc, eig*evolt, deig*evolt, pc1, drho, pc2
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pct = atom%orbitals%reftype(k, l, 1)
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WRITE (iunit, '(I5,I5,2X,A5,F11.2,F19.10,A3,F10.6,"[",A2,"]",F12.6,"[",A2,"]")') &
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l, k, "alpha", oc, eig*evolt, pct, deig*evolt, pc1, drho, pc2
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oc = atom%state%occb(l, k)
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eig = atom%orbitals%enerb(k, l)
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deig = eig-atom%orbitals%refene(k, l, 2)
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@ -829,8 +858,9 @@ CONTAINS
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ELSE
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WRITE (pc2, "(I2)") MIN(NINT(pchg), 99)
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END IF
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WRITE (iunit, '(I5,I5,2X,A5,F11.2,F19.10,F13.6,"[",A2,"]",F12.6,"[",A2,"]")') &
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l, k, " beta", oc, eig*evolt, deig*evolt, pc1, drho, pc2
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pct = atom%orbitals%reftype(k, l, 2)
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WRITE (iunit, '(I5,I5,2X,A5,F11.2,F19.10,A3,F10.6,"[",A2,"]",F12.6,"[",A2,"]")') &
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l, k, " beta", oc, eig*evolt, pct, deig*evolt, pc1, drho, pc2
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END DO
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END IF
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END DO
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@ -950,16 +980,27 @@ CONTAINS
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ELSE
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WRITE (pc2, "(I2)") MIN(NINT(pchg), 99)
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END IF
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WRITE (iunit, '(I5,I5,F14.2,F21.10,F14.6,"[",A2,"]",F13.6,"[",A2,"]")') &
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l, k, oc, eig*evolt, deig*evolt, pc1, drho, pc2
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pct = atom%orbitals%reftype(k, l, 1)
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WRITE (iunit, '(I5,I5,F14.2,F21.10,A3,F11.6,"[",A2,"]",F13.6,"[",A2,"]")') &
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l, k, oc, eig*evolt, pct, deig*evolt, pc1, drho, pc2
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END DO
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END IF
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END DO
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np = atom%state%maxn_calc(0)
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DO k = 1, np
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CALL atom_wfnr0(pv, atom%orbitals%wfn(:, k, 0), atom%basis)
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pchg = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv/afun*100._dp
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WRITE (iunit, '(" s-states"," N=",I5,T40,"Wavefunction at r=0:",T64,F13.6,"[",I2,"]")') k, pv, NINT(pchg)
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IF (ABS(atom%orbitals%tpsir0(k, 1)) > 1.e-14_dp) THEN
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IF (ABS(pv) > ABS(atom%orbitals%tpsir0(k, 1))) THEN
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pv = 0.0_dp
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ELSE
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pv = 10._dp*(ABS(pv)-ABS(atom%orbitals%tpsir0(k, 1)))
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END IF
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pchg = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv/afun
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ELSE
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pchg = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv/afun*100._dp
|
||||
END IF
|
||||
WRITE (iunit, '(" s-states"," N=",I5,T40,"Wavefunction at r=0:",T64,F13.6,"[",I2,"]")') &
|
||||
k, pv, NINT(pchg)
|
||||
END DO
|
||||
ELSE
|
||||
!spin polarization
|
||||
|
|
@ -986,8 +1027,9 @@ CONTAINS
|
|||
ELSE
|
||||
WRITE (pc2, "(I2)") MIN(NINT(pchg), 99)
|
||||
END IF
|
||||
WRITE (iunit, '(I5,I5,A,F11.2,F20.10,F13.6,"[",A2,"]",F11.6,"[",A2,"]")') &
|
||||
l, k, " alpha", oc, eig*evolt, deig*evolt, pc1, drho, pc2
|
||||
pct = atom%orbitals%reftype(k, l, 1)
|
||||
WRITE (iunit, '(I5,I5,A,F11.2,F20.10,A3,F10.6,"[",A2,"]",F11.6,"[",A2,"]")') &
|
||||
l, k, " alpha", oc, eig*evolt, pct, deig*evolt, pc1, drho, pc2
|
||||
oc = atom%state%occb(l, k)
|
||||
eig = atom%orbitals%enerb(k, l)
|
||||
deig = eig-atom%orbitals%refene(k, l, 2)
|
||||
|
|
@ -1006,19 +1048,39 @@ CONTAINS
|
|||
ELSE
|
||||
WRITE (pc2, "(I2)") MIN(NINT(pchg), 99)
|
||||
END IF
|
||||
WRITE (iunit, '(I5,I5,A,F11.2,F20.10,F13.6,"[",A2,"]",F11.6,"[",A2,"]")') &
|
||||
l, k, " beta", oc, eig*evolt, deig*evolt, pc1, drho, pc2
|
||||
pct = atom%orbitals%reftype(k, l, 2)
|
||||
WRITE (iunit, '(I5,I5,A,F11.2,F20.10,A3,F10.6,"[",A2,"]",F11.6,"[",A2,"]")') &
|
||||
l, k, " beta", oc, eig*evolt, pct, deig*evolt, pc1, drho, pc2
|
||||
END DO
|
||||
END IF
|
||||
END DO
|
||||
np = atom%state%maxn_calc(0)
|
||||
DO k = 1, np
|
||||
CALL atom_wfnr0(pv, atom%orbitals%wfna(:, k, 0), atom%basis)
|
||||
pchg = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv/afun*100._dp
|
||||
IF (ABS(atom%orbitals%tpsir0(k, 1)) > 1.e-14_dp) THEN
|
||||
IF (ABS(pv) > ABS(atom%orbitals%tpsir0(k, 1))) THEN
|
||||
pv = 0.0_dp
|
||||
ELSE
|
||||
pv = 10._dp*(ABS(pv)-ABS(atom%orbitals%tpsir0(k, 1)))
|
||||
END IF
|
||||
pchg = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv/afun
|
||||
ELSE
|
||||
pchg = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv/afun*100._dp
|
||||
END IF
|
||||
WRITE (iunit, '(" s-states"," N=",I5,T35,"Alpha Wavefunction at r=0:",T64,F13.6,"[",I2,"]")') &
|
||||
k, pv, NINT(pchg)
|
||||
!
|
||||
CALL atom_wfnr0(pv, atom%orbitals%wfnb(:, k, 0), atom%basis)
|
||||
pchg = atom%weight*atom%orbitals%wpsir0(k, 2)*pv*pv/afun*100._dp
|
||||
IF (ABS(atom%orbitals%tpsir0(k, 2)) > 1.e-14_dp) THEN
|
||||
IF (ABS(pv) > ABS(atom%orbitals%tpsir0(k, 2))) THEN
|
||||
pv = 0.0_dp
|
||||
ELSE
|
||||
pv = 10._dp*(ABS(pv)-ABS(atom%orbitals%tpsir0(k, 2)))
|
||||
END IF
|
||||
pchg = atom%weight*atom%orbitals%wpsir0(k, 2)*pv*pv/afun
|
||||
ELSE
|
||||
pchg = atom%weight*atom%orbitals%wpsir0(k, 2)*pv*pv/afun*100._dp
|
||||
END IF
|
||||
WRITE (iunit, '(" s-states"," N=",I5,T36,"Beta Wavefunction at r=0:",T64,F13.6,"[",I2,"]")') &
|
||||
k, pv, NINT(pchg)
|
||||
END DO
|
||||
|
|
@ -1320,7 +1382,16 @@ CONTAINS
|
|||
IF (l == 0) THEN
|
||||
IF (atom%orbitals%wpsir0(k, 1) > 0._dp) THEN
|
||||
CALL atom_wfnr0(pv, atom%orbitals%wfn(:, k, l), atom%basis)
|
||||
pv = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv
|
||||
IF (ABS(atom%orbitals%tpsir0(k, 1)) > 1.e-14_dp) THEN
|
||||
IF (ABS(pv) > ABS(atom%orbitals%tpsir0(k, 1))) THEN
|
||||
pv = 0.0_dp
|
||||
ELSE
|
||||
pv = 10._dp*(ABS(pv)-ABS(atom%orbitals%tpsir0(k, 1)))
|
||||
END IF
|
||||
pv = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv
|
||||
ELSE
|
||||
pv = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv*100._dp
|
||||
END IF
|
||||
afun = afun+pv
|
||||
END IF
|
||||
END IF
|
||||
|
|
@ -1373,12 +1444,30 @@ CONTAINS
|
|||
IF (l == 0) THEN
|
||||
IF (atom%orbitals%wpsir0(k, 1) > 0._dp) THEN
|
||||
CALL atom_wfnr0(pv, atom%orbitals%wfna(:, k, l), atom%basis)
|
||||
pv = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv
|
||||
IF (ABS(atom%orbitals%tpsir0(k, 1)) > 1.e-14_dp) THEN
|
||||
IF (ABS(pv) > ABS(atom%orbitals%tpsir0(k, 1))) THEN
|
||||
pv = 0.0_dp
|
||||
ELSE
|
||||
pv = 10._dp*(ABS(pv)-ABS(atom%orbitals%tpsir0(k, 1)))
|
||||
END IF
|
||||
pv = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv
|
||||
ELSE
|
||||
pv = atom%weight*atom%orbitals%wpsir0(k, 1)*pv*pv*100._dp
|
||||
END IF
|
||||
afun = afun+pv
|
||||
END IF
|
||||
IF (atom%orbitals%wpsir0(k, 2) > 0._dp) THEN
|
||||
CALL atom_wfnr0(pv, atom%orbitals%wfnb(:, k, l), atom%basis)
|
||||
pv = atom%weight*atom%orbitals%wpsir0(k, 2)*pv*pv
|
||||
IF (ABS(atom%orbitals%tpsir0(k, 2)) > 1.e-14_dp) THEN
|
||||
IF (ABS(pv) > ABS(atom%orbitals%tpsir0(k, 2))) THEN
|
||||
pv = 0.0_dp
|
||||
ELSE
|
||||
pv = 10._dp*(ABS(pv)-ABS(atom%orbitals%tpsir0(k, 2)))
|
||||
END IF
|
||||
pv = atom%weight*atom%orbitals%wpsir0(k, 2)*pv*pv
|
||||
ELSE
|
||||
pv = atom%weight*atom%orbitals%wpsir0(k, 2)*pv*pv*100._dp
|
||||
END IF
|
||||
afun = afun+pv
|
||||
END IF
|
||||
END IF
|
||||
|
|
|
|||
1213
src/atom_grb.F
Normal file
1213
src/atom_grb.F
Normal file
File diff suppressed because it is too large
Load diff
|
|
@ -189,8 +189,9 @@ MODULE atom_types
|
|||
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: refene, refchg, refnod
|
||||
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: wrefene, wrefchg, wrefnod
|
||||
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: crefene, crefchg, crefnod
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: wpsir0
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: wpsir0, tpsir0
|
||||
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: rcmax
|
||||
CHARACTER(LEN=2), DIMENSION(:, :, :), POINTER :: reftype
|
||||
END TYPE atom_orbitals
|
||||
|
||||
!> \brief Operator matrices
|
||||
|
|
@ -1011,8 +1012,11 @@ CONTAINS
|
|||
orbs%crefnod = 0._dp
|
||||
ALLOCATE (orbs%rcmax(mo, 0:3, 2))
|
||||
orbs%rcmax = 0._dp
|
||||
ALLOCATE (orbs%wpsir0(mo, 2))
|
||||
ALLOCATE (orbs%wpsir0(mo, 2), orbs%tpsir0(mo, 2))
|
||||
orbs%wpsir0 = 0._dp
|
||||
orbs%tpsir0 = 0._dp
|
||||
ALLOCATE (orbs%reftype(mo, 0:3, 2))
|
||||
orbs%reftype = "XX"
|
||||
|
||||
END SUBROUTINE create_atom_orbs
|
||||
|
||||
|
|
@ -1070,6 +1074,12 @@ CONTAINS
|
|||
IF (ASSOCIATED(orbs%wpsir0)) THEN
|
||||
DEALLOCATE (orbs%wpsir0)
|
||||
END IF
|
||||
IF (ASSOCIATED(orbs%tpsir0)) THEN
|
||||
DEALLOCATE (orbs%tpsir0)
|
||||
END IF
|
||||
IF (ASSOCIATED(orbs%reftype)) THEN
|
||||
DEALLOCATE (orbs%reftype)
|
||||
END IF
|
||||
|
||||
DEALLOCATE (orbs)
|
||||
|
||||
|
|
|
|||
|
|
@ -55,7 +55,7 @@ MODULE atom_utils
|
|||
|
||||
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atom_utils'
|
||||
|
||||
PUBLIC :: atom_condnumber, atom_completeness
|
||||
PUBLIC :: atom_condnumber, atom_completeness, atom_basis_condnum
|
||||
PUBLIC :: atom_set_occupation, get_maxl_occ, get_maxn_occ
|
||||
PUBLIC :: atom_denmat, atom_density, atom_core_density
|
||||
PUBLIC :: integrate_grid, atom_trace, atom_solve
|
||||
|
|
@ -2014,7 +2014,7 @@ CONTAINS
|
|||
CALL init_spherical_harmonics(3, 0)
|
||||
cnum = 0.0_dp
|
||||
DO i = 1, 9
|
||||
ci = 2.0_dp*(0.8_dp+i*0.1_dp)
|
||||
ci = 2.0_dp*(0.85_dp+i*0.05_dp)
|
||||
rad(i) = crad*ci
|
||||
CALL atom_basis_condnum(basis, rad(i), cnum(i))
|
||||
WRITE (iw, '(A,F15.3,T50,A,F14.4)') " Lattice constant:", &
|
||||
|
|
@ -2169,7 +2169,7 @@ CONTAINS
|
|||
!> \param cnum ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE atom_basis_condnum(basis, rad, cnum)
|
||||
TYPE(atom_basis_type), POINTER :: basis
|
||||
TYPE(atom_basis_type) :: basis
|
||||
REAL(KIND=dp), INTENT(IN) :: rad
|
||||
REAL(KIND=dp), INTENT(OUT) :: cnum
|
||||
|
||||
|
|
|
|||
|
|
@ -304,7 +304,7 @@ CONTAINS
|
|||
|
||||
! dump grid density and xcpot (xc energy?)
|
||||
IF (.FALSE.) THEN
|
||||
CALL open_file(unit_number=unit_nr, file_name="atom.dat")
|
||||
CALL open_file(unit_number=unit_nr, file_status="UNKNOWN", file_action="WRITE", file_name="atom.dat")
|
||||
DO i = 1, SIZE(xcpot(:, 1, 1))
|
||||
WRITE (unit_nr, *) atom%basis%grid%rad(i), rho(i, 1), xcpot(i, 1, 1)
|
||||
ENDDO
|
||||
|
|
@ -315,12 +315,26 @@ CONTAINS
|
|||
deriv => xc_dset_get_derivative(deriv_set, "(rho)", allocate_deriv=.FALSE.)
|
||||
CALL xc_derivative_get(deriv, deriv_data=xcpot)
|
||||
CALL numpot_matrix(xcmat%op, xcpot(:, 1, 1), atom%basis, 0)
|
||||
IF (.FALSE.) THEN
|
||||
CALL open_file(unit_number=unit_nr, file_status="UNKNOWN", file_action="WRITE", file_name="atompot.dat")
|
||||
DO i = 1, SIZE(xcpot(:, 1, 1))
|
||||
WRITE (unit_nr, *) atom%basis%grid%rad(i), rho(i, 1), xcpot(i, 1, 1)
|
||||
ENDDO
|
||||
CALL close_file(unit_nr)
|
||||
ENDIF
|
||||
DEALLOCATE (rho)
|
||||
END IF
|
||||
IF (needs%norm_drho) THEN
|
||||
deriv => xc_dset_get_derivative(deriv_set, "(norm_drho)", allocate_deriv=.FALSE.)
|
||||
CALL xc_derivative_get(deriv, deriv_data=xcpot)
|
||||
CALL numpot_matrix(xcmat%op, xcpot(:, 1, 1), atom%basis, 1)
|
||||
IF (.FALSE.) THEN
|
||||
CALL open_file(unit_number=unit_nr, file_status="UNKNOWN", file_action="WRITE", file_name="atomdpot.dat")
|
||||
DO i = 1, SIZE(xcpot(:, 1, 1))
|
||||
WRITE (unit_nr, *) atom%basis%grid%rad(i), drho(i, 1), xcpot(i, 1, 1)
|
||||
ENDDO
|
||||
CALL close_file(unit_nr)
|
||||
ENDIF
|
||||
DEALLOCATE (drho)
|
||||
END IF
|
||||
IF (needs%tau) THEN
|
||||
|
|
|
|||
|
|
@ -205,30 +205,35 @@ CONTAINS
|
|||
|
||||
NULLIFY (print_key, keyword)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "PROGRAM_BANNER", &
|
||||
description="Controls the printing of the banner of the ATOM program", &
|
||||
print_level=silent_print_level, filename="__STD_OUT__")
|
||||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "METHOD_INFO", &
|
||||
description="Controls the printing of method information", &
|
||||
print_level=medium_print_level, filename="__STD_OUT__")
|
||||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "BASIS_SET", &
|
||||
description="Controls the printing of the basis sets", &
|
||||
print_level=high_print_level, filename="__STD_OUT__")
|
||||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "POTENTIAL", &
|
||||
description="Controls the printing of the potentials", &
|
||||
print_level=high_print_level, filename="__STD_OUT__")
|
||||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create( &
|
||||
print_key, "FIT_DENSITY", &
|
||||
description="Fit the total electronic density to a linear combination of Gaussian functions", &
|
||||
|
|
@ -242,8 +247,10 @@ CONTAINS
|
|||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "FIT_KGPOT", &
|
||||
description="Fit an approximation to the non-additive kinetic energy potential used in KG", &
|
||||
description="Fit an approximation to the non-additive"// &
|
||||
" kinetic energy potential used in KG", &
|
||||
print_level=high_print_level, filename="__STD_OUT__")
|
||||
CALL keyword_create(keyword, name="NUM_GAUSSIAN", &
|
||||
description="Number of Gaussian terms for the fit", &
|
||||
|
|
@ -257,10 +264,10 @@ CONTAINS
|
|||
default_i_val=4)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "RESPONSE_BASIS", &
|
||||
description="Calculate a response basis set contraction scheme", &
|
||||
print_level=high_print_level, filename="__STD_OUT__")
|
||||
|
|
@ -279,18 +286,114 @@ CONTAINS
|
|||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "GEOMETRICAL_RESPONSE_BASIS", &
|
||||
description="Calculate a response basis set based on a set of geometrical exponents", &
|
||||
print_level=high_print_level, filename="__STD_OUT__")
|
||||
!
|
||||
CALL keyword_create(keyword, name="DELTA_CHARGE", &
|
||||
description="Variation of charge used in finite difference calculation", &
|
||||
usage="DELTA_CHARGE real ", type_of_var=real_t, &
|
||||
default_r_val=0.05_dp)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
!
|
||||
CALL keyword_create(keyword, name="DERIVATIVES", &
|
||||
description="Number of wavefunction derivatives to calculate", &
|
||||
usage="DERIVATIVES integer ", type_of_var=integer_t, &
|
||||
default_i_val=3)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
!
|
||||
CALL keyword_create(keyword, name="QUADRATURE", &
|
||||
description="Algorithm to construct the atomic radial grids", &
|
||||
usage="QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)", &
|
||||
enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), &
|
||||
enum_i_vals=(/do_gapw_gcs, do_gapw_gct, do_gapw_log/), &
|
||||
enum_desc=s2a("Gauss-Chebyshev quadrature", &
|
||||
"Transformed Gauss-Chebyshev quadrature", &
|
||||
"Logarithmic transformed Gauss-Chebyshev quadrature"), &
|
||||
default_i_val=do_gapw_log)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
!
|
||||
CALL keyword_create(keyword, name="GRID_POINTS", &
|
||||
description="Number of radial grid points", &
|
||||
usage="GRID_POINTS integer", &
|
||||
default_i_val=400)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
!
|
||||
CALL keyword_create(keyword, name="NUM_GTO_CORE", &
|
||||
description="Number of Gaussian type functions for s, p, d, ... "// &
|
||||
"for the main body of the basis", &
|
||||
usage="NUM_GTO 6 ", n_var=1, type_of_var=integer_t, &
|
||||
default_i_val=-1)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
CALL keyword_create(keyword, name="NUM_GTO_EXTENDED", &
|
||||
description="Number of Gaussian type functions for s, p, d, ... "// &
|
||||
"for the extension set", &
|
||||
usage="NUM_GTO 4 ", n_var=1, type_of_var=integer_t, &
|
||||
default_i_val=-1)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
CALL keyword_create(keyword, name="NUM_GTO_POLARIZATION", &
|
||||
description="Number of Gaussian type functions for the polarization set", &
|
||||
usage="NUM_GTO 4 ", n_var=1, type_of_var=integer_t, &
|
||||
default_i_val=-1)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
CALL keyword_create(keyword, name="EXTENSION_BASIS", &
|
||||
description="Number of basis functions for s, p, d, ... "// &
|
||||
"for the extension set", &
|
||||
usage="EXTENSION_BASIS 4 3 2 1 ", n_var=-1, type_of_var=integer_t, &
|
||||
default_i_val=-1)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
CALL keyword_create(keyword, name="GEOMETRICAL_FACTOR", &
|
||||
description="Geometrical basis: factor C in a*C^k (initial value for optimization)", &
|
||||
usage="GEOMETRICAL_FACTOR real", &
|
||||
default_r_val=2.3_dp)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
CALL keyword_create(keyword, name="GEO_START_VALUE", &
|
||||
description="Geometrical basis: starting value a in a*C^k (initial value for optimization)", &
|
||||
usage="GEO_START_VALUE real", &
|
||||
default_r_val=0.06_dp)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
CALL keyword_create(keyword, name="CONFINEMENT", &
|
||||
description="Onset value of barrier confinement potential [Bohr]", &
|
||||
usage="CONFINEMENT real", &
|
||||
default_r_val=8.00_dp)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
CALL keyword_create(keyword, name="NAME_BODY", &
|
||||
description="Specifies the body of the basis set name ", &
|
||||
usage="NAME_BODY <char>", &
|
||||
type_of_var=char_t, default_c_val="GRB", n_var=-1)
|
||||
CALL section_add_keyword(print_key, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
!
|
||||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "SCF_INFO", &
|
||||
description="Controls the printing of SCF information", &
|
||||
print_level=medium_print_level, filename="__STD_OUT__")
|
||||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "ORBITALS", &
|
||||
description="Controls the printing of the optimized orbitals information", &
|
||||
print_level=high_print_level, filename="__STD_OUT__")
|
||||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "ANALYZE_BASIS", &
|
||||
description="Calculates some basis set analysis data", &
|
||||
print_level=high_print_level, filename="__STD_OUT__")
|
||||
|
|
@ -307,24 +410,28 @@ CONTAINS
|
|||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "FIT_PSEUDO", &
|
||||
description="Controls the printing of FIT PSEUDO task", &
|
||||
print_level=medium_print_level, filename="__STD_OUT__")
|
||||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "FIT_BASIS", &
|
||||
description="Controls the printing of FIT BASIS task", &
|
||||
print_level=medium_print_level, filename="__STD_OUT__")
|
||||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "UPF_FILE", &
|
||||
description="Write GTH pseudopotential in UPF format", &
|
||||
print_level=high_print_level, filename="__STD_OUT__")
|
||||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! Print key section
|
||||
CALL cp_print_key_section_create(print_key, "ENERGIES_MINUS_KINETIC", &
|
||||
description="Print out the total energy and orbital energies without "// &
|
||||
"the kinetic energy component. Useful for atomic calculations used"// &
|
||||
|
|
@ -333,7 +440,7 @@ CONTAINS
|
|||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
! ADMM Analysis
|
||||
! Print key section: ADMM Analysis
|
||||
CALL cp_print_key_section_create(print_key, "ADMM", &
|
||||
description="Analysis of ADMM approximation to exact exchange", &
|
||||
print_level=high_print_level, filename="__STD_OUT__")
|
||||
|
|
@ -345,16 +452,6 @@ CONTAINS
|
|||
CALL atom_basis_section(subsection)
|
||||
CALL section_add_subsection(print_key, subsection)
|
||||
CALL section_release(subsection)
|
||||
! CALL keyword_create(keyword, name="OVERLAP_CONDITION_NUMBER", &
|
||||
! description="Condition number of the basis set overlap matrix calculated for a cubic crystal", &
|
||||
! usage="OVERLAP_CONDITION_NUMBER <logical>", type_of_var=logical_t, default_l_val=.FALSE.)
|
||||
! CALL section_add_keyword(print_key, keyword)
|
||||
! CALL keyword_release(keyword)
|
||||
! CALL keyword_create(keyword, name="COMPLETENESS", &
|
||||
! description="Calculate a completeness estimate for the basis set.", &
|
||||
! usage="COMPLETENESS <logical>", type_of_var=logical_t, default_l_val=.FALSE.)
|
||||
! CALL section_add_keyword(print_key, keyword)
|
||||
! CALL keyword_release(keyword)
|
||||
CALL section_add_subsection(section, print_key)
|
||||
CALL section_release(print_key)
|
||||
|
||||
|
|
@ -1093,6 +1190,14 @@ CONTAINS
|
|||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, name="TARGET_PSIR0", &
|
||||
description="Minimum value for the wavefunctions at r=0 (only occupied states)"// &
|
||||
" Value=0 means keeping wfn(r=0)=0", &
|
||||
usage="TARGET_PSIR0 0.50", &
|
||||
default_r_val=0._dp)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, name="WEIGHT_PSIR0", &
|
||||
description="Weight for the wavefunctions at r=0 (only occupied states)", &
|
||||
usage="WEIGHT_PSIR0 0.01", &
|
||||
|
|
@ -1107,6 +1212,13 @@ CONTAINS
|
|||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, name="SEMICORE_LEVEL", &
|
||||
description="Energy at which to consider a full shell as semicore", &
|
||||
usage="SEMICORE_LEVEL 1.0", &
|
||||
default_r_val=1._dp, unit_str="hartree")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
END SUBROUTINE create_powell_section
|
||||
|
||||
! **************************************************************************************************
|
||||
|
|
|
|||
48
tests/ATOM/regtest-pseudo/C_grb.inp
Normal file
48
tests/ATOM/regtest-pseudo/C_grb.inp
Normal file
|
|
@ -0,0 +1,48 @@
|
|||
&GLOBAL
|
||||
PROGRAM_NAME ATOM
|
||||
&END GLOBAL
|
||||
&ATOM
|
||||
ELEMENT C
|
||||
|
||||
RUN_TYPE ENERGY
|
||||
|
||||
ELECTRON_CONFIGURATION CORE 2s2 2p2
|
||||
CORE [He]
|
||||
MAX_ANGULAR_MOMENTUM 3
|
||||
|
||||
&METHOD
|
||||
METHOD_TYPE KOHN-SHAM
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END METHOD
|
||||
|
||||
&PRINT
|
||||
&GEOMETRICAL_RESPONSE_BASIS
|
||||
NUM_GTO_CORE 6
|
||||
NUM_GTO_EXTENDED 4
|
||||
NUM_GTO_POLARIZATION 4
|
||||
EXTENSION_BASIS 2 1
|
||||
CONFINEMENT 8.0
|
||||
NAME_BODY GRB-q4
|
||||
&END
|
||||
&END
|
||||
|
||||
&POTENTIAL
|
||||
PSEUDO_TYPE GTH
|
||||
>H_POTENTIAL
|
||||
2 2 0 0
|
||||
0.33842037096913 2 -8.80041712690571 1.33249221738633
|
||||
1
|
||||
0.30268766321861 1 9.60946227253083
|
||||
&END
|
||||
CONFINEMENT_TYPE BARRIER
|
||||
CONFINEMENT 200. 4.0 12.0
|
||||
&END POTENTIAL
|
||||
&POWELL
|
||||
ACCURACY 1.e-14
|
||||
STEP_SIZE 0.20
|
||||
&END
|
||||
|
||||
&END ATOM
|
||||
|
|
@ -1,12 +1,12 @@
|
|||
C-HF-q4.inp 56 1.e-06 0.0006073242
|
||||
H-B3LYP-q1.inp 56 1.e-07 0.0350327794
|
||||
O-B97-q6.inp 56 1.e-06 0.0002771652
|
||||
O-PBE0-q6.inp 56 1e-06 0.0867371679
|
||||
O-PBE0-q6.inp 56 1e-06 0.0867738353
|
||||
O_KG.inp 61 5e-04 0.9385713054E-01
|
||||
C_nlcc_1.inp 35 1.e-12 -6.841350380260
|
||||
C_nlcc_2.inp 35 1.e-12 -6.886838336582
|
||||
C_nlcc_3.inp 61 5.e-03 0.0483032344
|
||||
C_nlcc_4.inp 61 2.e-05 0.0976869423
|
||||
C_nlcc_3.inp 61 5.e-03 0.0487762073
|
||||
C_nlcc_4.inp 61 2.e-05 0.0982881676
|
||||
upf1.inp 35 1.e-12 -5.352864657647
|
||||
upf2.inp 35 1.e-12 -7.123642611762
|
||||
ecp1.inp 35 1.e-12 -5.362932801634
|
||||
|
|
@ -14,4 +14,5 @@ ecp2.inp 35 1.e-12
|
|||
C_basis1.inp 35 1.e-12 -37.747721651890
|
||||
C_basis2.inp 35 1.e-12 -37.728835366125
|
||||
C_basis3.inp 35 1.e-12 -13.923782735900
|
||||
C_grb.inp 35 1.e-12 -5.360947119808
|
||||
#EOF
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue