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Control also MOLDEN basis set output by NDIGITS

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This commit is contained in:
Matthias Krack 2021-09-02 15:26:10 +02:00
parent 8aa03c55cc
commit 975d77fcc6
2 changed files with 11 additions and 12 deletions
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20
src/molden_utils.F
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@ -69,7 +69,7 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'write_mos_molden'
CHARACTER(LEN=molden_lmax+1), PARAMETER :: angmom = "spdfg"
CHARACTER(LEN=15) :: fmtstr1
CHARACTER(LEN=15) :: fmtstr1, fmtstr2
CHARACTER(LEN=2) :: element_symbol
INTEGER :: gto_kind, handle, i, iatom, icgf, icol, ikind, ipgf, irow, irow_in, iset, isgf, &
ishell, ispin, iw, lshell, ncgf, ncol_global, ndigits, nrow_global, nset, nsgf, z
@ -95,9 +95,9 @@ CONTAINS
print_warn = .TRUE.
CALL section_vals_val_get(print_section, "NDIGITS", i_val=ndigits)
IF (ndigits < 1) ndigits = 3
IF (ndigits > 92) ndigits = 92
ndigits = MIN(MAX(3, ndigits), 30)
WRITE (UNIT=fmtstr1, FMT='("(I6,1X,ES",I0,".",I0,")")') ndigits + 7, ndigits
WRITE (UNIT=fmtstr2, FMT='("((T51,2F",I0,".",I0,"))")') ndigits + 10, ndigits
CALL section_vals_val_get(print_section, "GTO_KIND", i_val=gto_kind)
@ -107,11 +107,11 @@ CONTAINS
DO ispin = 1, SIZE(mos)
IF (.NOT. ASSOCIATED(mos(ispin)%mo_set%mo_coeff_b)) THEN
CPASSERT(.FALSE.)
ENDIF
END IF
CALL copy_dbcsr_to_fm(mos(ispin)%mo_set%mo_coeff_b, &
mos(ispin)%mo_set%mo_coeff) !fm->dbcsr
ENDDO
ENDIF
END DO
END IF
IF (iw > 0) THEN
WRITE (iw, '(T2,A)') "[Molden Format]"
@ -145,16 +145,14 @@ CONTAINS
DO ishell = 1, nshell(iset)
lshell = l(ishell, iset)
IF (lshell <= molden_lmax) THEN
WRITE (UNIT=iw, &
FMT="(T25,A2,4X,I4,4X,F4.2)") &
angmom(lshell + 1:lshell + 1), npgf(iset), 1.0
WRITE (UNIT=iw, FMT='(T25,A2,4X,I4,4X,F4.2)') &
angmom(lshell + 1:lshell + 1), npgf(iset), 1.0_dp
! MOLDEN expects the contraction coefficient of spherical NOT CARTESIAN NORMALISED
! functions. So we undo the normalisation factors included in the gccs
! Reverse engineered from basis_set_types, normalise_gcc_orb
prefac = 2_dp**lshell*(2/pi)**0.75_dp
expzet = 0.25_dp*(2*lshell + 3.0_dp)
WRITE (UNIT=iw, &
FMT="((T51,2F15.6))") &
WRITE (UNIT=iw, FMT=fmtstr2) &
(zet(ipgf, iset), gcc(ipgf, ishell, iset)/(prefac*zet(ipgf, iset)**expzet), &
ipgf=1, npgf(iset))
ELSE

3
tests/QS/regtest-gpw-1/Ar.inp
View file

@ -25,7 +25,8 @@
&END XC_FUNCTIONAL
&END XC
&PRINT
&MO_MOLDEN ON
&MO_MOLDEN on
NDIGITS 12
&END MO_MOLDEN
&CHARGEMOL ON
PERIODIC