diff --git a/fleurinput/types_input.f90 b/fleurinput/types_input.f90 index 9433a7025b04c80728a7c64c63afff122f6f040d..fb796c3f84a32bdca79745d1d045849e7334ea0a 100644 --- a/fleurinput/types_input.f90 +++ b/fleurinput/types_input.f90 @@ -27,8 +27,8 @@ MODULE m_types_input INTEGER :: coretail_lmax =0 INTEGER :: itmax =9 REAL :: minDistance=1.0e-5 - REAL :: minoccDistance !Distances for the density matrix in DFT+Hubbard 1 case - REAL :: minmatDistance + REAL :: minoccDistance=1.0e-2 !Distances for the density matrix in DFT+Hubbard 1 case + REAL :: minmatDistance=1.0e-3 INTEGER :: maxiter=99 INTEGER :: imix=7 INTEGER :: gw=0 @@ -79,7 +79,7 @@ MODULE m_types_input INTEGER :: gf_ne REAL :: gf_ellow REAL :: gf_elup - INTEGER :: gf_mode + INTEGER :: gf_mode=-1 INTEGER :: gf_n REAL :: gf_alpha REAL :: gf_et diff --git a/types/types_greensf.f90 b/types/types_greensf.f90 index 04a38e1c9ffa2ce4b47996d0917da77caf3b1f0a..e4c1bcb06651b39cf9bba7fa1e5f1fbe3de90e3b 100644 --- a/types/types_greensf.f90 +++ b/types/types_greensf.f90 @@ -28,7 +28,7 @@ MODULE m_types_greensf TYPE t_greensf !Energy contour parameters - INTEGER :: mode !Determines the shape of the contour (more information in kkintgr.f90) + INTEGER :: mode = -1 !Determines the shape of the contour (more information in kkintgr.f90) INTEGER :: nz !number of points in the contour INTEGER :: nmatsub diff --git a/vgen/mt_tofrom_grid.F90 b/vgen/mt_tofrom_grid.F90 index f420d55f4d36be863c21c81ed1617421bbfe8943..6049a30ccbd83e67dcfc4fc2036d94c998174d2f 100644 --- a/vgen/mt_tofrom_grid.F90 +++ b/vgen/mt_tofrom_grid.F90 @@ -218,13 +218,13 @@ CONTAINS ENDDO ENDDO ! lh ENDDO ! js - + !Rotation to local if needed (Indicated by rotch) !Makegradients IF(jspins>2) CALL mkgylm(2, atoms%rmsh(jr, n), thet, nsp, & ch_tmp, chdr, chdt, chdf, chdrr, chdtt, chdff, chdtf, chdrt, chdrf, grad, kt) IF(jspins.LE.2)CALL mkgylm(jspins, atoms%rmsh(jr, n), thet, nsp, & ch_tmp, chdr, chdt, chdf, chdrr, chdtt, chdff, chdtf, chdrt, chdrf, grad, kt) - ENDIF + !Set charge to minimum value IF (PRESENT(ch)) THEN WHERE (ABS(ch_tmp(:nsp,:)) < d_15) ch_tmp(:nsp,:) = d_15