Fix transformation spherical to Cartesian orbitals (#1335)

cp2k · Apr 22, 2021 · 02afcf5 · 02afcf5
1 parent 835d672
commit 02afcf5
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Showing 3 changed files with 5 additions and 5 deletions.
diff --git a/src/molden_utils.F b/src/molden_utils.F
@@ -259,7 +259,7 @@ SUBROUTINE write_mos_molden(mos, qs_kind_set, particle_set, print_section)
                            DO ishell = 1, nshell(iset)
                               lshell = l(ishell, iset)
                               CALL dgemm("T", "N", nco(lshell), mos(ispin)%mo_set%nmo, nso(lshell), 1.0_dp, &
-                                         orbtramat(lshell)%s2c, nso(lshell), &
+                                         orbtramat(lshell)%c2s, nso(lshell), &
                                          smatrix(isgf, 1), nsgf, 0.0_dp, &
                                          cmatrix(icgf, 1), ncgf)
                               icgf = icgf + nco(lshell)

diff --git a/src/qs_chargemol.F b/src/qs_chargemol.F
@@ -682,7 +682,7 @@ SUBROUTINE write_wfx(qs_env, dft_section)
                         lshell = l(ishell, iset)
                         CALL dgemm("T", "N", nco(lshell), mos(ispin)%mo_set%nmo, &
                                    nso(lshell), 1.0_dp, &
-                                   orbtramat(lshell)%s2c, nso(lshell), &
+                                   orbtramat(lshell)%c2s, nso(lshell), &
                                    smatrix(isgf, 1), nsgf, 0.0_dp, &
                                    cmatrix(icgf, 1), ncgf)
                         icgf = icgf + nco(lshell)

diff --git a/src/qs_mo_io.F b/src/qs_mo_io.F
@@ -1010,7 +1010,7 @@ SUBROUTINE write_mo_set_to_output_unit(mo_set, atomic_kind_set, qs_kind_set, par
       LOGICAL                                            :: ionode, my_last, p_cart, p_eval, p_evec, &
                                                             p_occ, should_output
       REAL(KIND=dp)                                      :: gap
-      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: cmatrix, smatrix
+      REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: cmatrix, smatrix
       TYPE(cp_logger_type), POINTER                      :: logger
       TYPE(gto_basis_set_type), POINTER                  :: orb_basis_set
       TYPE(qs_dftb_atom_type), POINTER                   :: dftb_parameter
@@ -1123,7 +1123,7 @@ SUBROUTINE write_mo_set_to_output_unit(mo_set, atomic_kind_set, qs_kind_set, par
                         DO ishell = 1, nshell(iset)
                            lshell = l(ishell, iset)
                            CALL dgemm("T", "N", nco(lshell), mo_set%nmo, nso(lshell), 1.0_dp, &
-                                      orbtramat(lshell)%s2c, nso(lshell), &
+                                      orbtramat(lshell)%c2s, nso(lshell), &
                                       smatrix(isgf, 1), nsgf, 0.0_dp, &
                                       cmatrix(icgf, 1), ncgf)
                            icgf = icgf + nco(lshell)
@@ -1135,7 +1135,7 @@ SUBROUTINE write_mo_set_to_output_unit(mo_set, atomic_kind_set, qs_kind_set, par
                      DO ishell = 1, lmax + 1
                         lshell = ishell - 1
                         CALL dgemm("T", "N", nco(lshell), nsgf, nso(lshell), 1.0_dp, &
-                                   orbtramat(lshell)%s2c, nso(lshell), &
+                                   orbtramat(lshell)%c2s, nso(lshell), &
                                    smatrix(isgf, 1), nsgf, 0.0_dp, &
                                    cmatrix(icgf, 1), ncgf)
                         icgf = icgf + nco(lshell)