Commit 767c11c4 authored by Gregor Michalicek's avatar Gregor Michalicek

Resolving uninitialized variables issues for LDA+U + Forces

parent 2aab68af
...@@ -104,6 +104,7 @@ CONTAINS ...@@ -104,6 +104,7 @@ CONTAINS
END DO ! lo = 1,atoms%nlo END DO ! lo = 1,atoms%nlo
i_u = i_u + 1 i_u = i_u + 1
IF(i_u.GT.atoms%n_u) EXIT
END DO END DO
END SUBROUTINE force_a21_U END SUBROUTINE force_a21_U
......
...@@ -228,6 +228,7 @@ CONTAINS ...@@ -228,6 +228,7 @@ CONTAINS
input_temp%comment) input_temp%comment)
ELSE ELSE
kpts_temp%ntet = 1
kpts_temp%numSpecialPoints = 1 kpts_temp%numSpecialPoints = 1
ALLOCATE(kpts_temp%specialPoints(3,kpts_temp%numSpecialPoints)) ALLOCATE(kpts_temp%specialPoints(3,kpts_temp%numSpecialPoints))
ALLOCATE(noel_temp(1),atomTypeSpecies(1),speciesRepAtomType(1)) ALLOCATE(noel_temp(1),atomTypeSpecies(1),speciesRepAtomType(1))
...@@ -240,7 +241,8 @@ CONTAINS ...@@ -240,7 +241,8 @@ CONTAINS
xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,l_kpts_temp) xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,l_kpts_temp)
numSpecies = SIZE(speciesRepAtomType) numSpecies = SIZE(speciesRepAtomType)
filename = 'inp_new.xml' filename = 'inp_new.xml'
input_temp%l_f = input%l_f input_temp = input
!input_temp%l_f = input%l_f
input_temp%gw_neigd = dimension_temp%neigd input_temp%gw_neigd = dimension_temp%neigd
div(:) = MIN(kpts_temp%nkpt3(:),1) div(:) = MIN(kpts_temp%nkpt3(:),1)
stars_temp%gmax = stars_temp%gmaxInit stars_temp%gmax = stars_temp%gmaxInit
......
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