Remove get NATOM from build_overlap_matrix_low (#1264)

* xTB pairpotential (A. Hehn) * Adjust regtest * Adjust regtests * qs_overlap: remove get NATOM atom code: output * atom code: output pretty * Correct lower bound of wfn array
cp2k · Dec 30, 2020 · f4744a6 · f4744a6
1 parent c6a7f7c
commit f4744a6
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Showing 5 changed files with 34 additions and 6 deletions.
diff --git a/src/atom_fit.F b/src/atom_fit.F
@@ -452,7 +452,7 @@ SUBROUTINE atom_fit_basis(atom_info, basis, pptype, iunit, powell_section)
             END DO
          END SELECT
          CALL atom_print_basis(basis, iunit, " Optimized Basis")
-         CALL atom_print_basis_file(basis)
+         CALL atom_print_basis_file(basis, atom_info(1, 1)%atom%orbitals%wfn)
       END IF
 
       DEALLOCATE (x)

diff --git a/src/atom_grb.F b/src/atom_grb.F
@@ -417,6 +417,7 @@ SUBROUTINE atom_grb_construction(atom_info, atom_section, iw)
       CALL atom_density(rho(:), atom%orbitals%pmat, atom%basis, maxl, typ="RHO")
       n = SUM(MAXLOC(rho(:)))
       rmax = basis%grid%rad(n)
+      IF (rmax < 0.1_dp) rmax = 1.0_dp
       DEALLOCATE (rho)
 
       ! generate polarization sets

diff --git a/src/atom_output.F b/src/atom_output.F
@@ -32,7 +32,8 @@ MODULE atom_output
                                               section_vals_val_get
    USE kinds,                           ONLY: default_string_length,&
                                               dp
-   USE mathconstants,                   ONLY: pi
+   USE mathconstants,                   ONLY: dfac,&
+                                              pi
    USE periodic_table,                  ONLY: ptable
    USE physcon,                         ONLY: evolt
    USE xc_derivatives,                  ONLY: xc_functional_get_info
@@ -374,17 +375,20 @@ END SUBROUTINE atom_print_basis
 ! **************************************************************************************************
 !> \brief Print the optimized atomic basis set into a file.
 !> \param atom_basis  atomic basis set
+!> \param wfn ...
 !> \par History
 !>    * 11.2016 revised output format [Matthias Krack]
 !>    * 11.2011 Slater basis functions [Juerg Hutter]
 !>    * 03.2011 created [Juerg Hutter]
 !> \note  The basis set is stored as the file 'OPT_BASIS' inside the current working directory.
 !>        It may be a good idea, however, to specify the name of this file via some input section.
 ! **************************************************************************************************
-   SUBROUTINE atom_print_basis_file(atom_basis)
+   SUBROUTINE atom_print_basis_file(atom_basis, wfn)
       TYPE(atom_basis_type)                              :: atom_basis
+      REAL(KIND=dp), DIMENSION(:, :, 0:), OPTIONAL       :: wfn
 
-      INTEGER                                            :: i, iw, l
+      INTEGER                                            :: i, im, iw, l
+      REAL(KIND=dp)                                      :: expzet, prefac, zeta
 
       CALL open_file(file_name="OPT_BASIS", file_status="UNKNOWN", file_action="WRITE", unit_number=iw)
       SELECT CASE (atom_basis%basis_type)
@@ -457,6 +461,30 @@ SUBROUTINE atom_print_basis_file(atom_basis)
       CASE DEFAULT
          CPABORT("")
       END SELECT
+
+      IF (PRESENT(wfn)) THEN
+         SELECT CASE (atom_basis%basis_type)
+         CASE DEFAULT
+         CASE (GTO_BASIS)
+            IF (.NOT. atom_basis%geometrical) THEN
+               WRITE (iw, '(/,T3,A)') "ORBITAL COEFFICENTS (Quickstep normalization)"
+               im = MIN(6, SIZE(wfn, 2))
+               DO l = 0, lmat
+                  IF (atom_basis%nbas(l) > 0) THEN
+                     WRITE (iw, '(T3,A,I3)') "L Quantum Number:", l
+                     ! Quickstep normalization
+                     expzet = 0.25_dp*REAL(2*l + 3, dp)
+                     prefac = SQRT(SQRT(pi)/2._dp**(l + 2)*dfac(2*l + 1))
+                     DO i = 1, atom_basis%nbas(l)
+                        zeta = (2._dp*atom_basis%am(i, l))**expzet
+                        WRITE (iw, '(T5,F14.8,2x,6F12.8)') atom_basis%am(i, l), wfn(i, 1:im, l)*prefac/zeta
+                     END DO
+                  END IF
+               END DO
+            END IF
+         END SELECT
+      END IF
+
       CALL close_file(unit_number=iw)
 
    END SUBROUTINE atom_print_basis_file

diff --git a/src/atom_utils.F b/src/atom_utils.F
@@ -2586,7 +2586,7 @@ SUBROUTINE atom_basis_condnum(basis, rad, cnum)
       END IF
 
       info = 0
-      lwork = nbas*nbas
+      lwork = MAX(nbas*nbas, nbas + 100)
       ALLOCATE (weig(nbas), work(lwork))
 
       CALL lapack_ssyev("N", "U", nbas, smat, nbas, weig, work, lwork, info)

diff --git a/src/qs_overlap.F b/src/qs_overlap.F
@@ -236,7 +236,6 @@ SUBROUTINE build_overlap_matrix_low(ks_env, matrix_s, matrixkp_s, matrix_name, n
       NULLIFY (atomic_kind_set)
       CALL get_ks_env(ks_env, &
                       atomic_kind_set=atomic_kind_set, &
-                      natom=natom, &
                       qs_kind_set=qs_kind_set, &
                       dft_control=dft_control)