Commit 4e99a813 authored by Henning Janssen's avatar Henning Janssen

Merge remote-tracking branch 'origin/develop' into develop

parents e087d8c6 3610f889
......@@ -15,13 +15,13 @@ MODULE m_types_hybrid
LOGICAL :: l_subvxc = .false.
LOGICAL :: l_calhf = .false.
LOGICAL :: l_addhf = .false.
INTEGER :: ewaldlambda
INTEGER :: lexp = 0
INTEGER :: bands1 !Only read in
INTEGER :: nbasp
INTEGER :: maxbasm1
INTEGER :: max_indx_p_1 !new
INTEGER :: maxlmindx
INTEGER :: ewaldlambda = -1
INTEGER :: lexp = -1
INTEGER :: bands1 = -1 !Only read in
INTEGER :: nbasp = -1
INTEGER :: maxbasm1 = -1
INTEGER :: max_indx_p_1 = -1 !new
INTEGER :: maxlmindx = -1
INTEGER, ALLOCATABLE :: select1(:,:)
INTEGER, ALLOCATABLE :: lcutm1(:)
INTEGER, ALLOCATABLE :: lcutwf(:)
......@@ -34,8 +34,8 @@ MODULE m_types_hybrid
INTEGER, ALLOCATABLE :: nbands(:)
INTEGER, ALLOCATABLE :: nobd(:,:)
REAL, ALLOCATABLE :: div_vv(:,:,:)
real :: g_cutoff
real :: linear_dep_tol
real :: g_cutoff = 0.0
real :: linear_dep_tol = 0.0
CONTAINS
PROCEDURE :: read_xml =>read_xml_hybrid
PROCEDURE :: mpi_bc =>mpi_bc_hybrid
......@@ -107,7 +107,7 @@ MODULE m_types_hybrid
CHARACTER(len=100)::xPathA
ntype=xml%GetNumberOfNodes('/fleurInput/atomGroups/atomGroup')
ALLOCATE(this%lcutm1(ntype),this%lcutwf(ntype),this%select1(4,ntype))
ALLOCATE(this%lcutm1(ntype),this%lcutwf(ntype),this%select1(4,ntype), source=0)
numberNodes = xml%GetNumberOfNodes('/fleurInput/calculationSetup/prodBasis')
IF (numberNodes==1) THEN
!this%gcutm1=evaluateFirstOnly(xml%GetAttributeValue('/fleurInput/calculationSetup/prodBasis/@gcutm'))
......
enable_testing()
set(SerialParallelTests Fe_bcc_FlipcdnLDA CuBulkXML SiLOXML Fe_1lXML
set(SerialParallelTests CuBulkXML SiLOXML Fe_1lXML
CuBandXML CuDOSXML Fe_bctXML PTOXML Fe_1l_SOCXML
PTO-SOCXML Fe_bct_SOCXML Fe_fccXML GaAsMultiUForceXML
SiFilmPlotXML CoMCDXML Fe_Kerker Fe_bct_LOXML
FePt_film_SSFT FePt_film_SSFT_LO )
FePt_film_SSFT FePt_film_SSFT_LO ) #Fe_bcc_FlipcdnLDA
#Currently disabled Tests (Hybrid+Greenfct)
# SiHybridGammaNoInv SiHybrid8kpt_sym SiHybrid8kpt_nosym
# KClHybridPBE0 GaAsHybridPBE0 FeHybridPBE0
......@@ -15,7 +15,7 @@ set(SerialOnlyTests )
set(InpgenTests Si_plain Si_plain_explicit Si_full_para)# Si_kpt Si_kden Si_round_trip)
#Removed GW tests
#Removed GW tests
#if (${FLEUR_USE_HDF5})
# set(SerialOnlyTests ${SerialOnlyTests} gw1Interface gw2Interface)
#endif()
......
......@@ -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
......
......@@ -217,13 +217,13 @@ 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
......@@ -233,7 +233,7 @@ CONTAINS
END DO
!Rotation to local if needed (Indicated by rotch)
IF (rotch.AND.noco%l_mtNocoPot.AND.(.NOT.dograds)) THEN
IF (rotch.AND.noco%l_mtNocoPot) THEN
DO jr = 1,nsp*atoms%jri(n)
rho_11 = ch_calc(jr,1)
rho_22 = ch_calc(jr,2)
......
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