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Update GRB Basis: allow for 0 polarization functions (#1214)
* xTB pairpotential (A. Hehn) * Adjust regtest * Adjust regtests * Allow GRB Basis without polarization functions
This commit is contained in:
Juerg Hutter
GitHub
parent
3567d8e355
commit
9ec4c7d1d7
3 changed files with 88 additions and 33 deletions
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@ -411,16 +411,6 @@ CONTAINS
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CALL deallocate_orbital_pointers
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CALL deallocate_spherical_harmonics
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! generate polarization sets
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IF (iw > 0) THEN
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WRITE (iw, '(/,A)') " Polarization basis set "
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END IF
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maxl = atom%state%maxl_occ
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CALL section_vals_val_get(grb_section, "NUM_GTO_POLARIZATION", i_val=num_gto)
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CPASSERT(num_gto > 0)
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num_pol = num_gto
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ALLOCATE (pbasis(num_gto, num_gto, 0:7), alp(num_gto))
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pbasis = 0.0_dp
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! get density maximum
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ALLOCATE (rho(basis%grid%nr))
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CALL calculate_atom(atom, iw=0, noguess=.TRUE.)
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@ -428,25 +418,37 @@ CONTAINS
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n = SUM(MAXLOC(rho(:)))
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rmax = basis%grid%rad(n)
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DEALLOCATE (rho)
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! optimize exponents
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lval = maxl + 1
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zval = SQRT(REAL(2*lval + 2, dp))*REAL(lval + 1, dp)/(2._dp*rmax)
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aval = atom%basis%am(1, 0)
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cval = 2.5_dp
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rconf = atom%potential%scon
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CALL atom_fit_pol(zval, rconf, lval, aval, cval, num_gto, iw, powell_section)
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! calculate contractions
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DO i = 1, num_gto
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alp(i) = aval*cval**(i - 1)
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END DO
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ALLOCATE (rho(num_gto))
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DO l = maxl + 1, MIN(maxl + num_gto, 7)
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zval = SQRT(REAL(2*l + 2, dp))*REAL(l + 1, dp)/(2._dp*rmax)
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CALL hydrogenic(zval, rconf, l, alp, num_gto, rho, pbasis(:, :, l))
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IF (iw > 0) WRITE (iw, '(T5,A,i5,T66,A,F10.4)') &
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" Polarization basis set contraction for lval=", l, "zval=", zval
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END DO
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DEALLOCATE (rho)
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! generate polarization sets
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maxl = atom%state%maxl_occ
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CALL section_vals_val_get(grb_section, "NUM_GTO_POLARIZATION", i_val=num_gto)
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IF (num_gto > 0) THEN
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IF (iw > 0) THEN
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WRITE (iw, '(/,A)') " Polarization basis set "
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END IF
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num_pol = num_gto
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ALLOCATE (pbasis(num_gto, num_gto, 0:7), alp(num_gto))
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pbasis = 0.0_dp
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! optimize exponents
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lval = maxl + 1
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zval = SQRT(REAL(2*lval + 2, dp))*REAL(lval + 1, dp)/(2._dp*rmax)
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aval = atom%basis%am(1, 0)
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cval = 2.5_dp
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rconf = atom%potential%scon
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CALL atom_fit_pol(zval, rconf, lval, aval, cval, num_gto, iw, powell_section)
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! calculate contractions
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DO i = 1, num_gto
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alp(i) = aval*cval**(i - 1)
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END DO
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ALLOCATE (rho(num_gto))
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DO l = maxl + 1, MIN(maxl + num_gto, 7)
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zval = SQRT(REAL(2*l + 2, dp))*REAL(l + 1, dp)/(2._dp*rmax)
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CALL hydrogenic(zval, rconf, l, alp, num_gto, rho, pbasis(:, :, l))
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IF (iw > 0) WRITE (iw, '(T5,A,i5,T66,A,F10.4)') &
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" Polarization basis set contraction for lval=", l, "zval=", zval
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END DO
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DEALLOCATE (rho)
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END IF
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! generate valence expansion sets
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maxl = atom%state%maxl_occ
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@ -674,14 +676,19 @@ CONTAINS
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CALL grb_print_basis(header=basline, nprim=num_pol, nbas=nbas, al=alp, gcc=pbasis, iunit=iunit)
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END DO
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! extension set
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basline(1) = ""
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WRITE (basline(1), "(T2,A,T5,A)") ADJUSTL(ptable(atom_ref%z)%symbol), TRIM(ADJUSTL(basname))//"-EXT"
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CALL grb_print_basis(header=basline, nprim=next_prim(0), nbas=next_bas, al=ale, gcc=ebasis, iunit=iunit)
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IF (SUM(next_bas) > 0) THEN
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basline(1) = ""
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WRITE (basline(1), "(T2,A,T5,A)") ADJUSTL(ptable(atom_ref%z)%symbol), TRIM(ADJUSTL(basname))//"-EXT"
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CALL grb_print_basis(header=basline, nprim=next_prim(0), nbas=next_bas, al=ale, gcc=ebasis, iunit=iunit)
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END IF
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!
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CALL close_file(unit_number=iunit)
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! clean up
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DEALLOCATE (wfn, rbasis, qbasis, ebasis, pbasis, ale, alp)
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IF (ALLOCATED(pbasis)) DEALLOCATE (pbasis)
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IF (ALLOCATED(alp)) DEALLOCATE (alp)
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IF (ALLOCATED(ebasis)) DEALLOCATE (ebasis)
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DEALLOCATE (wfn, rbasis, qbasis, ale)
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DO ider = 0, 10
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IF (ASSOCIATED(vbasis(ider)%basis)) THEN
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47
tests/ATOM/regtest-pseudo/C_grb2.inp
Normal file
47
tests/ATOM/regtest-pseudo/C_grb2.inp
Normal file
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@ -0,0 +1,47 @@
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&GLOBAL
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PROGRAM_NAME ATOM
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&END GLOBAL
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&ATOM
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ELEMENT C
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RUN_TYPE ENERGY
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ELECTRON_CONFIGURATION CORE 2s2 2p2
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CORE [He]
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MAX_ANGULAR_MOMENTUM 3
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&METHOD
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METHOD_TYPE KOHN-SHAM
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&XC
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&XC_FUNCTIONAL PBE
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&END XC_FUNCTIONAL
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&END XC
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&END METHOD
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&PRINT
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&GEOMETRICAL_RESPONSE_BASIS
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NUM_GTO_CORE 6
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NUM_GTO_EXTENDED 4
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EXTENSION_BASIS 0 0
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CONFINEMENT 8.0
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NAME_BODY GRB-q4
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&END
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&END
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&POTENTIAL
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PSEUDO_TYPE GTH
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>H_POTENTIAL
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2 2 0 0
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0.33842037096913 2 -8.80041712690571 1.33249221738633
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1
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0.30268766321861 1 9.60946227253083
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&END
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CONFINEMENT_TYPE BARRIER
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CONFINEMENT 200. 4.0 12.0
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&END POTENTIAL
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&POWELL
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ACCURACY 1.e-14
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STEP_SIZE 0.20
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&END
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&END ATOM
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@ -20,5 +20,6 @@ C_basis1.inp 35 1.e-12
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C_basis2.inp 35 1.e-12 -37.728835366125
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C_basis3.inp 35 1.e-12 -13.923782735900
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C_grb.inp 35 1.e-12 -5.360945665362
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C_grb2.inp 35 1.e-12 -5.360945665362
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Li_NLCC.inp 61 1.e-12 0.5527955347
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#EOF
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