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|
--- a/cmake/tests/test_LibXC.cmake
+++ b/cmake/tests/test_LibXC.cmake
@@ -3,7 +3,7 @@
LINK_LIBRARIES ${FLEUR_LIBRARIES}
)
-foreach (teststring "-lxcf90;-lxc")
+foreach (teststring "-lxcf03;-lxc")
if (NOT FLEUR_USE_LIBXC)
set(TEST_LIBRARIES "${FLEUR_LIBRARIES};${teststring}")
try_compile(FLEUR_USE_LIBXC ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/test_LibXC.f90
@@ -40,7 +40,7 @@
add_subdirectory (external/libxc-git EXCLUDE_FROM_ALL)
include_directories("${CMAKE_CURRENT_BINARY_DIR}/modules/external")
set(FLEUR_USE_LIBXC TRUE)
- set(FLEUR_LINK_LIBRARIES "${FLEUR_LINK_LIBRARIES};xcf90")
+ set(FLEUR_LINK_LIBRARIES "${FLEUR_LINK_LIBRARIES};xcf03")
set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -I${CMAKE_CURRENT_BINARY_DIR}/external/libxc-git")
endif()
else()
--- a/cmake/tests/test_LibXC.f90
+++ b/cmake/tests/test_LibXC.f90
@@ -1,5 +1,5 @@
PROGRAM test
- USE xc_f90_lib_m
- TYPE(xc_f90_func_t) :: xc_func
- CALL xc_f90_func_init(xc_func, 2, XC_UNPOLARIZED)
+ USE xc_f03_lib_m
+ TYPE(xc_f03_func_t) :: xc_func
+ CALL xc_f03_func_init(xc_func, 2, XC_UNPOLARIZED)
END PROGRAM test
--- a/src/fleur/io/r_inpXML.F90
+++ b/src/fleur/io/r_inpXML.F90
@@ -38,7 +38,7 @@
USE m_sort
USE m_types_xcpot_inbuild
#ifdef CPP_LIBXC
- USE xc_f90_lib_m
+ USE xc_f03_lib_m
#endif
IMPLICIT NONE
@@ -1217,21 +1217,21 @@
ELSEIF (xmlGetNumberOfNodes(TRIM(xPathB)) == 1) THEN
#ifdef CPP_LIBXC
valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(xPathB) // '/@exchange')))
- vxc_id_x = xc_f90_functional_get_number(TRIM(valueString))
+ vxc_id_x = xc_f03_functional_get_number(TRIM(valueString))
valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(xPathB) // '/@correlation')))
- vxc_id_c = xc_f90_functional_get_number(TRIM(valueString))
+ vxc_id_c = xc_f03_functional_get_number(TRIM(valueString))
IF(xmlGetNumberOfNodes(TRIM(xPathB) // '/@etot_exchange') == 1) THEN
valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(xPathB) // '/@etot_exchange')))
- exc_id_x = xc_f90_functional_get_number(TRIM(valueString))
+ exc_id_x = xc_f03_functional_get_number(TRIM(valueString))
ELSE
exc_id_x = vxc_id_x
ENDIF
IF(xmlGetNumberOfNodes(TRIM(xPathB) // '/@etot_correlation') == 1) THEN
valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(xPathB) // '/@etot_correlation')))
- exc_id_c = xc_f90_functional_get_number(TRIM(valueString))
+ exc_id_c = xc_f03_functional_get_number(TRIM(valueString))
ELSE
exc_id_c = vxc_id_c
ENDIF
--- a/src/fleur/types/types_xcpot_libxc.F90
+++ b/src/fleur/types/types_xcpot_libxc.F90
@@ -7,7 +7,7 @@
!>This module contains the xcpot-type providing an interface to libxc
MODULE m_types_xcpot_libxc
#ifdef CPP_LIBXC
- USE xc_f90_lib_m
+ USE xc_f03_lib_m
#endif
USE m_types_xcpot
USE m_judft
@@ -20,8 +20,8 @@
TYPE,EXTENDS(t_xcpot):: t_xcpot_libxc
#ifdef CPP_LIBXC
- TYPE(xc_f90_func_t) :: vxc_func_x, vxc_func_c
- TYPE(xc_f90_func_t) :: exc_func_x, exc_func_c
+ TYPE(xc_f03_func_t) :: vxc_func_x, vxc_func_c
+ TYPE(xc_f03_func_t) :: exc_func_x, exc_func_c
#endif
INTEGER :: jspins
@@ -104,24 +104,24 @@
IF (jspins==1) THEN
! potential functionals
- CALL xc_f90_func_init(xcpot%vxc_func_x, xcpot%func_vxc_id_x, XC_UNPOLARIZED, err=errors(1))
- IF (xcpot%func_vxc_id_c>0) CALL xc_f90_func_init(xcpot%vxc_func_c, xcpot%func_vxc_id_c, &
+ CALL xc_f03_func_init(xcpot%vxc_func_x, xcpot%func_vxc_id_x, XC_UNPOLARIZED, err=errors(1))
+ IF (xcpot%func_vxc_id_c>0) CALL xc_f03_func_init(xcpot%vxc_func_c, xcpot%func_vxc_id_c, &
XC_UNPOLARIZED, err=errors(2))
! energy functionals
- CALL xc_f90_func_init(xcpot%exc_func_x, xcpot%func_exc_id_x, XC_UNPOLARIZED, err=errors(3))
- IF (xcpot%func_exc_id_c>0) CALL xc_f90_func_init(xcpot%exc_func_c, xcpot%func_exc_id_c, &
+ CALL xc_f03_func_init(xcpot%exc_func_x, xcpot%func_exc_id_x, XC_UNPOLARIZED, err=errors(3))
+ IF (xcpot%func_exc_id_c>0) CALL xc_f03_func_init(xcpot%exc_func_c, xcpot%func_exc_id_c, &
XC_UNPOLARIZED, err=errors(4))
ELSE
! potential functionals
- CALL xc_f90_func_init(xcpot%vxc_func_x, xcpot%func_vxc_id_x, XC_POLARIZED, err=errors(1))
- IF (xcpot%func_vxc_id_c>0) CALL xc_f90_func_init(xcpot%vxc_func_c, xcpot%func_vxc_id_c, &
+ CALL xc_f03_func_init(xcpot%vxc_func_x, xcpot%func_vxc_id_x, XC_POLARIZED, err=errors(1))
+ IF (xcpot%func_vxc_id_c>0) CALL xc_f03_func_init(xcpot%vxc_func_c, xcpot%func_vxc_id_c, &
XC_POLARIZED, err=errors(2))
!energy functionals
- CALL xc_f90_func_init(xcpot%exc_func_x, xcpot%func_exc_id_x, XC_POLARIZED, err=errors(3))
- IF (xcpot%func_exc_id_c>0) CALL xc_f90_func_init(xcpot%exc_func_c, xcpot%func_exc_id_c, &
+ CALL xc_f03_func_init(xcpot%exc_func_x, xcpot%func_exc_id_x, XC_POLARIZED, err=errors(3))
+ IF (xcpot%func_exc_id_c>0) CALL xc_f03_func_init(xcpot%exc_func_c, xcpot%func_exc_id_c, &
XC_POLARIZED, err=errors(4))
END IF
@@ -170,10 +170,10 @@
IMPLICIT NONE
CLASS(t_xcpot_libxc), INTENT(IN):: xcpot
#ifdef CPP_LIBXC
- TYPE(xc_f90_func_info_t) :: xc_info
+ TYPE(xc_f03_func_info_t) :: xc_info
- xc_info = xc_f90_func_get_info(xcpot%vxc_func_x)
- xcpot_vx_is_LDA = XC_FAMILY_LDA == xc_f90_func_info_get_family(xc_info)
+ xc_info = xc_f03_func_get_info(xcpot%vxc_func_x)
+ xcpot_vx_is_LDA = XC_FAMILY_LDA == xc_f03_func_info_get_family(xc_info)
#else
xcpot_vx_is_LDA = .false.
#endif
@@ -183,10 +183,10 @@
IMPLICIT NONE
CLASS(t_xcpot_libxc), INTENT(IN):: xcpot
#ifdef CPP_LIBXC
- TYPE(xc_f90_func_info_t) :: xc_info
+ TYPE(xc_f03_func_info_t) :: xc_info
- xc_info = xc_f90_func_get_info(xcpot%vxc_func_c)
- xcpot_vc_is_LDA = XC_FAMILY_LDA == xc_f90_func_info_get_family(xc_info)
+ xc_info = xc_f03_func_get_info(xcpot%vxc_func_c)
+ xcpot_vc_is_LDA = XC_FAMILY_LDA == xc_f03_func_info_get_family(xc_info)
#else
xcpot_vc_is_LDA = .false.
#endif
@@ -196,10 +196,10 @@
IMPLICIT NONE
CLASS(t_xcpot_libxc), INTENT(IN):: xcpot
#ifdef CPP_LIBXC
- TYPE(xc_f90_func_info_t) :: xc_info
+ TYPE(xc_f03_func_info_t) :: xc_info
- xc_info = xc_f90_func_get_info(xcpot%exc_func_x)
- xcpot_exc_is_LDA = (XC_FAMILY_LDA == xc_f90_func_info_get_family(xc_info))
+ xc_info = xc_f03_func_get_info(xcpot%exc_func_x)
+ xcpot_exc_is_LDA = (XC_FAMILY_LDA == xc_f03_func_info_get_family(xc_info))
#else
xcpot_exc_is_LDA = .false.
#endif
@@ -210,10 +210,10 @@
IMPLICIT NONE
CLASS(t_xcpot_libxc), INTENT(IN):: xcpot
#ifdef CPP_LIBXC
- TYPE(xc_f90_func_info_t) :: xc_info
+ TYPE(xc_f03_func_info_t) :: xc_info
- xc_info = xc_f90_func_get_info(xcpot%vxc_func_c)
- xcpot_vc_is_gga = ANY([XC_FAMILY_GGA, XC_FAMILY_HYB_GGA]==xc_f90_func_info_get_family(xc_info))
+ xc_info = xc_f03_func_get_info(xcpot%vxc_func_c)
+ xcpot_vc_is_gga = ANY([XC_FAMILY_GGA, XC_FAMILY_HYB_GGA]==xc_f03_func_info_get_family(xc_info))
#else
xcpot_vc_is_gga = .false.
#endif
@@ -223,10 +223,10 @@
IMPLICIT NONE
CLASS(t_xcpot_libxc), INTENT(IN):: xcpot
#ifdef CPP_LIBXC
- TYPE(xc_f90_func_info_t) :: xc_info
+ TYPE(xc_f03_func_info_t) :: xc_info
- xc_info = xc_f90_func_get_info(xcpot%vxc_func_x)
- xcpot_vx_is_gga = ANY([XC_FAMILY_GGA, XC_FAMILY_HYB_GGA]==xc_f90_func_info_get_family(xc_info))
+ xc_info = xc_f03_func_get_info(xcpot%vxc_func_x)
+ xcpot_vx_is_gga = ANY([XC_FAMILY_GGA, XC_FAMILY_HYB_GGA]==xc_f03_func_info_get_family(xc_info))
#else
xcpot_vx_is_gga = .false.
#endif
@@ -236,10 +236,10 @@
IMPLICIT NONE
CLASS(t_xcpot_libxc), INTENT(IN):: xcpot
#ifdef CPP_LIBXC
- TYPE(xc_f90_func_info_t) :: xc_info
+ TYPE(xc_f03_func_info_t) :: xc_info
- xc_info = xc_f90_func_get_info(xcpot%vxc_func_x)
- xcpot_vx_is_MetaGGA = ANY([XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA]==xc_f90_func_info_get_family(xc_info))
+ xc_info = xc_f03_func_get_info(xcpot%vxc_func_x)
+ xcpot_vx_is_MetaGGA = ANY([XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA]==xc_f03_func_info_get_family(xc_info))
#else
xcpot_vx_is_MetaGGA = .false.
#endif
@@ -249,10 +249,10 @@
IMPLICIT NONE
CLASS(t_xcpot_libxc), INTENT(IN):: xcpot
#ifdef CPP_LIBXC
- TYPE(xc_f90_func_info_t) :: xc_info
+ TYPE(xc_f03_func_info_t) :: xc_info
- xc_info = xc_f90_func_get_info(xcpot%exc_func_x)
- xcpot_exc_is_gga = ANY([XC_FAMILY_GGA, XC_FAMILY_HYB_GGA]==xc_f90_func_info_get_family(xc_info))
+ xc_info = xc_f03_func_get_info(xcpot%exc_func_x)
+ xcpot_exc_is_gga = ANY([XC_FAMILY_GGA, XC_FAMILY_HYB_GGA]==xc_f03_func_info_get_family(xc_info))
#else
xcpot_exc_is_gga = .false.
#endif
@@ -262,10 +262,10 @@
IMPLICIT NONE
CLASS(t_xcpot_libxc),INTENT(IN):: xcpot
#ifdef CPP_LIBXC
- TYPE(xc_f90_func_info_t) :: xc_info
+ TYPE(xc_f03_func_info_t) :: xc_info
- xc_info = xc_f90_func_get_info(xcpot%exc_func_x)
- xcpot_exc_is_MetaGGA=ANY([XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA]==xc_f90_func_info_get_family(xc_info))
+ xc_info = xc_f03_func_get_info(xcpot%exc_func_x)
+ xcpot_exc_is_MetaGGA=ANY([XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA]==xc_f03_func_info_get_family(xc_info))
#else
xcpot_exc_is_MetaGGA = .False.
#endif
@@ -275,10 +275,10 @@
IMPLICIT NONE
CLASS(t_xcpot_libxc), INTENT(IN):: xcpot
#ifdef CPP_LIBXC
- TYPE(xc_f90_func_info_t) :: xc_info
+ TYPE(xc_f03_func_info_t) :: xc_info
- xc_info = xc_f90_func_get_info(xcpot%vxc_func_x)
- xcpot_is_hybrid=ANY([XC_FAMILY_HYB_MGGA, XC_FAMILY_HYB_GGA]==xc_f90_func_info_get_family(xc_info))
+ xc_info = xc_f03_func_get_info(xcpot%vxc_func_x)
+ xcpot_is_hybrid=ANY([XC_FAMILY_HYB_MGGA, XC_FAMILY_HYB_GGA]==xc_f03_func_info_get_family(xc_info))
#else
xcpot_is_hybrid = .False.
#endif
@@ -291,7 +291,7 @@
REAL:: a_ex
#ifdef CPP_LIBXC
- a_ex=xc_f90_hyb_exx_coef(xcpot%vxc_func_x)
+ a_ex=xc_f03_hyb_exx_coef(xcpot%vxc_func_x)
#endif
END FUNCTION xcpot_get_exchange_weight
@@ -321,18 +321,18 @@
IF (.NOT. PRESENT(grad)) CALL judft_error("Bug: You called get_vxc for a GGA potential without providing derivatives")
ALLOCATE (vsigma, mold=grad%vsigma)
!where(abs(grad%sigma)<1E-9) grad%sigma=1E-9
- CALL xc_f90_gga_vxc(xcpot%vxc_func_x, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), grad%sigma, vx_tmp, vsigma)
+ CALL xc_f03_gga_vxc(xcpot%vxc_func_x, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), grad%sigma, vx_tmp, vsigma)
IF (xcpot%func_vxc_id_c > 0) THEN
- CALL xc_f90_gga_vxc(xcpot%vxc_func_c, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), grad%sigma, vxc_tmp, grad%vsigma)
+ CALL xc_f03_gga_vxc(xcpot%vxc_func_c, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), grad%sigma, vxc_tmp, grad%vsigma)
grad%vsigma = grad%vsigma + vsigma
vxc_tmp = vxc_tmp + vx_tmp
ELSE
vxc_tmp = vx_tmp
ENDIF
ELSE !LDA potentials
- CALL xc_f90_lda_vxc(xcpot%vxc_func_x, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), vx_tmp)
+ CALL xc_f03_lda_vxc(xcpot%vxc_func_x, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), vx_tmp)
IF (xcpot%func_vxc_id_c > 0) THEN
- CALL xc_f90_lda_vxc(xcpot%vxc_func_c, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), vxc_tmp)
+ CALL xc_f03_lda_vxc(xcpot%vxc_func_c, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), vxc_tmp)
vxc_tmp = vxc_tmp + vx_tmp
ENDIF
ENDIF
@@ -361,7 +361,7 @@
REAL, INTENT(IN), OPTIONAL :: kinEnergyDen_KS(:, :)
#ifdef CPP_LIBXC
- TYPE(xc_f90_func_info_t) :: xc_info
+ TYPE(xc_f03_func_info_t) :: xc_info
REAL :: excc(SIZE(exc))
REAL :: cut_ratio = 0.1
INTEGER :: cut_idx
@@ -374,15 +374,15 @@
is_mt = merge(mt_call, .False., present(mt_call))
IF (xcpot%exc_is_gga()) THEN
IF (.NOT. PRESENT(grad)) CALL judft_error("Bug: You called get_exc for a GGA potential without providing derivatives")
- CALL xc_f90_gga_exc(xcpot%exc_func_x, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), grad%sigma, exc)
+ CALL xc_f03_gga_exc(xcpot%exc_func_x, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), grad%sigma, exc)
IF (xcpot%func_exc_id_c > 0) THEN
- CALL xc_f90_gga_exc(xcpot%exc_func_c, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), grad%sigma, excc)
+ CALL xc_f03_gga_exc(xcpot%exc_func_c, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), grad%sigma, excc)
exc = exc + excc
END IF
ELSEIF (xcpot%exc_is_LDA()) THEN !LDA potentials
- CALL xc_f90_lda_exc(xcpot%exc_func_x, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), exc)
+ CALL xc_f03_lda_exc(xcpot%exc_func_x, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), exc)
IF (xcpot%func_exc_id_c > 0) THEN
- CALL xc_f90_lda_exc(xcpot%exc_func_c, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), excc)
+ CALL xc_f03_lda_exc(xcpot%exc_func_c, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), excc)
exc = exc + excc
END IF
ELSEIF (xcpot%exc_is_MetaGGA()) THEN
@@ -395,27 +395,27 @@
exc = 0.0
excc = 0.0
- call xc_f90_mgga_exc(xcpot%exc_func_x, SIZE(rh(cut_idx + 1:, :), 1, kind=c_size_t), &
+ call xc_f03_mgga_exc(xcpot%exc_func_x, SIZE(rh(cut_idx + 1:, :), 1, kind=c_size_t), &
TRANSPOSE(rh(cut_idx + 1:, :)), &
grad%sigma(:, cut_idx + 1:), &
transpose(grad%laplace(cut_idx + 1:, :)), &
kinEnergyDen_libXC(:, cut_idx + 1:), &
exc(cut_idx + 1:))
- call xc_f90_gga_exc(xcpot%vxc_func_x, SIZE(rh(:cut_idx, :), 1, kind=c_size_t), &
+ call xc_f03_gga_exc(xcpot%vxc_func_x, SIZE(rh(:cut_idx, :), 1, kind=c_size_t), &
TRANSPOSE(rh(:cut_idx, :)), &
grad%sigma(:, :cut_idx), &
exc(:cut_idx))
IF (xcpot%func_exc_id_c > 0) THEN
- call xc_f90_mgga_exc(xcpot%exc_func_c, SIZE(rh(cut_idx + 1:, :), 1, kind=c_size_t), &
+ call xc_f03_mgga_exc(xcpot%exc_func_c, SIZE(rh(cut_idx + 1:, :), 1, kind=c_size_t), &
TRANSPOSE(rh(cut_idx + 1:, :)), &
grad%sigma(:, cut_idx + 1:), &
transpose(grad%laplace(cut_idx + 1:, :)), &
kinEnergyDen_libXC(:, cut_idx + 1:), &
excc(cut_idx + 1:))
- call xc_f90_gga_exc(xcpot%vxc_func_c, SIZE(rh(:cut_idx, :), 1, kind=c_size_t), &
+ call xc_f03_gga_exc(xcpot%vxc_func_c, SIZE(rh(:cut_idx, :), 1, kind=c_size_t), &
TRANSPOSE(rh(:cut_idx, :)), &
grad%sigma(:, :cut_idx), &
excc(:cut_idx))
@@ -424,9 +424,9 @@
ELSE ! first iteration is GGA
IF (.NOT. PRESENT(grad)) CALL judft_error("Bug: You called get_exc for a MetaGGA potential without providing derivatives")
- CALL xc_f90_gga_exc(xcpot%vxc_func_x, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), grad%sigma, exc)
+ CALL xc_f03_gga_exc(xcpot%vxc_func_x, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), grad%sigma, exc)
IF (xcpot%func_exc_id_c > 0) THEN
- CALL xc_f90_gga_exc(xcpot%vxc_func_c, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), grad%sigma, excc)
+ CALL xc_f03_gga_exc(xcpot%vxc_func_c, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), grad%sigma, excc)
exc = exc + excc
END IF
ENDIF
@@ -461,9 +461,9 @@
IF (xcpot%needs_grad().OR.xcpot%exc_is_MetaGGA()) THEN
CALL judft_error("Bug: You called get_fxc for a (meta)GGA potential. This is not implemented (yet?).")
ELSE !LDA potentials
- CALL xc_f90_lda_fxc(xcpot%vxc_func_x, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), fx_tmp)
+ CALL xc_f03_lda_fxc(xcpot%vxc_func_x, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), fx_tmp)
IF (xcpot%func_vxc_id_c > 0) THEN
- CALL xc_f90_lda_fxc(xcpot%vxc_func_c, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), fxc_tmp)
+ CALL xc_f03_lda_fxc(xcpot%vxc_func_c, SIZE(rh, 1, kind=c_size_t), TRANSPOSE(rh), fxc_tmp)
fxc_tmp = fxc_tmp + fx_tmp
ENDIF
ENDIF
@@ -516,15 +516,15 @@
CHARACTER(len=120) :: kind, family
LOGICAL :: is_energy_func
- TYPE(xc_f90_func_t),INTENT(IN) :: xc_func
- TYPE(xc_f90_func_info_t) :: xc_info
+ TYPE(xc_f03_func_t),INTENT(IN) :: xc_func
+ TYPE(xc_f03_func_info_t) :: xc_info
- xc_info = xc_f90_func_get_info(xc_func)
+ xc_info = xc_f03_func_get_info(xc_func)
is_energy_func = .FALSE.
IF (PRESENT(is_E_func)) is_energy_func = is_E_func
- SELECT CASE(xc_f90_func_info_get_kind(xc_info))
+ SELECT CASE(xc_f03_func_info_get_kind(xc_info))
CASE (XC_EXCHANGE)
WRITE (kind, '(a)') 'an exchange functional'
CASE (XC_CORRELATION)
@@ -536,7 +536,7 @@
CASE default
WRITE (kind, '(a)') 'of unknown kind'
END SELECT
- SELECT CASE (xc_f90_func_info_get_family(xc_info))
+ SELECT CASE (xc_f03_func_info_get_family(xc_info))
CASE (XC_FAMILY_LDA);
WRITE (family, '(a)') "LDA"
CASE (XC_FAMILY_GGA);
@@ -553,23 +553,23 @@
IF(.not. is_energy_func) THEN
WRITE(*,'("The functional ''", a, "'' is ", a, ", it belongs to the ''", a, "'' family and is defined in the reference(s):")') &
- TRIM(xc_f90_func_info_get_name(xc_info)), TRIM(kind), TRIM(family)
+ TRIM(xc_f03_func_info_get_name(xc_info)), TRIM(kind), TRIM(family)
ELSE
WRITE(*,'("The functional used for TotalE ''", a, "'' is ", a, ", it belongs to the ''", a, "'' family and is defined in the reference(s):")') &
- TRIM(xc_f90_func_info_get_name(xc_info)), TRIM(kind), TRIM(family)
+ TRIM(xc_f03_func_info_get_name(xc_info)), TRIM(kind), TRIM(family)
ENDIF
i = 0
DO WHILE(i >= 0)
- WRITE(*, '(a,i1,2a)') '[', i+1, '] ', TRIM(xc_f90_func_reference_get_ref(xc_f90_func_info_get_references(xc_info, i)))
+ WRITE(*, '(a,i1,2a)') '[', i+1, '] ', TRIM(xc_f03_func_reference_get_ref(xc_f03_func_info_get_references(xc_info, i)))
END DO
END SUBROUTINE write_xc_info
FUNCTION xc_get_family(xc_func) result(family)
IMPLICIT NONE
- TYPE(xc_f90_func_t) :: xc_func
+ TYPE(xc_f03_func_t) :: xc_func
integer :: family
- family = xc_f90_func_info_get_family(xc_f90_func_get_info(xc_func))
+ family = xc_f03_func_info_get_family(xc_f03_func_get_info(xc_func))
END FUNCTION xc_get_family
#endif
--- a/src/libraries/fleurinput/types_xcpot.F90
+++ b/src/libraries/fleurinput/types_xcpot.F90
@@ -125,7 +125,7 @@
SUBROUTINE read_xml_xcpot(this, xml)
USE m_types_xml
#ifdef CPP_LIBXC
- USE xc_f90_lib_m
+ USE xc_f03_lib_m
#endif
CLASS(t_xcpot), INTENT(INOUT):: this
TYPE(t_xml), INTENT(INOUT) ::xml
@@ -186,21 +186,21 @@
l_libxc_names = .TRUE.
#ifdef CPP_LIBXC
valueString = xml%GetAttributeValue(xPathB //'/@exchange')
- this%func_vxc_id_x = xc_f90_functional_get_number(valueString)
+ this%func_vxc_id_x = xc_f03_functional_get_number(valueString)
valueString = TRIM(ADJUSTL(xml%GetAttributeValue(xPathB//'/@correlation')))
- this%func_vxc_id_c = xc_f90_functional_get_number(valueString)
+ this%func_vxc_id_c = xc_f03_functional_get_number(valueString)
IF (xml%GetNumberOfNodes(xPathB//'/@etot_exchange') == 1) THEN
valueString = TRIM(ADJUSTL(xml%GetAttributeValue(xPathB//'/@etot_exchange')))
- this%func_exc_id_x = xc_f90_functional_get_number(valueString)
+ this%func_exc_id_x = xc_f03_functional_get_number(valueString)
ELSE
this%func_exc_id_x = this%func_vxc_id_x
ENDIF
IF (xml%GetNumberOfNodes(xPathB//'/@etot_correlation') == 1) THEN
valueString = TRIM(ADJUSTL(xml%GetAttributeValue(xPathB//'/@etot_correlation')))
- this%func_exc_id_c = xc_f90_functional_get_number(valueString)
+ this%func_exc_id_c = xc_f03_functional_get_number(valueString)
ELSE
this%func_exc_id_c = this%func_vxc_id_c
ENDIF
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