Bump LibXC to version 5.2.0 (#1899)

* Bump LibXC to version 8.2.0

* Fix redefined i_ref

The behavior of the underlying routine changed such that xc_f03_func_info_get_references does not increase the counter if the next reference is not found. Before, this routine returned -1 instead.

* Use LDA_X_ERF correctly

Before LibXC 5.2, there was a misleading description of the functional. Because these tests implement range-separated MP2, we should adjust the regtests according to the revised documentation of LDA_X_ERF.

src/xc/xc_libxc.F

@@ -158,11 +158,15 @@ CONTAINS
       INTEGER                                  :: length
 
 #if defined (__LIBXC)
+      CHARACTER(len=*), PARAMETER :: routineN = 'libxc_get_reference_length'
+
       CHARACTER(LEN=default_string_length)     :: func_name
-      INTEGER                                  :: func_id
+      INTEGER                                  :: func_id, handle
       TYPE(xc_f03_func_t)                      :: xc_func
       TYPE(xc_f03_func_info_t)                 :: xc_info
 
+      CALL timeset(routineN, handle)
+
       func_name = libxc_params%section%name
       IF (func_name == "LIBXC" .OR. func_name == "KE_LIBXC") THEN
          CALL section_vals_val_get(libxc_params, "functional", c_val=func_name)
@@ -182,6 +186,8 @@ CONTAINS
       length = xc_libxc_get_reference_length(xc_info)
 
       CALL xc_f03_func_end(xc_func)
+
+      CALL timestop(handle)
 #else
       MARK_USED(libxc_params)
       MARK_USED(lsd)

src/xc/xc_libxc_wrap.F

@@ -159,18 +159,21 @@ CONTAINS
       TYPE(xc_f03_func_info_t), INTENT(IN)               :: xc_info
       INTEGER                                            :: length
 
+      CHARACTER(LEN=*), PARAMETER :: routineN = 'xc_libxc_get_reference_length'
       INTEGER, PARAMETER                                 :: maxlen = 67
 
       CHARACTER(LEN=128)                                 :: descr_string
       CHARACTER(LEN=1024)                                :: doi_string, ref_string
-      INTEGER                                            :: i, i_ref, idx, n_params
+      INTEGER                                            :: i, i_ref, i_ref_old, n_params, handle
       TYPE(xc_f03_func_reference_t)                      :: xc_ref
 
+      CALL timeset(routineN, handle)
+
       ! We are counting the number of necessary lines by carrying out a dry run of xc_libxc_wrap_info_refs
       i_ref = 0
-      idx = 1
+      i_ref_old = -1
       length = 0
-      DO WHILE (i_ref >= 0)
+      DO WHILE (i_ref >= 0 .AND. i_ref /= i_ref_old)
          ! information about functional references
          xc_ref = xc_f03_func_info_get_references(xc_info, i_ref)
          ref_string = xc_f03_func_reference_get_ref(xc_ref)
@@ -187,11 +190,13 @@ CONTAINS
             length = length + LEN_TRIM(descr_string) + 3
             IF (MOD(length, maxlen) /= 0) length = length + maxlen - MOD(length, maxlen)
          END DO
-         idx = idx + 1
+         i_ref_old = i_ref
       END DO
       ! two additional lines for spin polarization, scaling factor and buffer
       length = length + 2*maxlen
 
+      CALL timestop(handle)
+
    END FUNCTION xc_libxc_get_reference_length
 
 ! **************************************************************************************************
@@ -216,16 +221,17 @@ CONTAINS
       CHARACTER(LEN=1028)                                :: doi_string, ref_string
       ! conservative estimate of the necessary length: 2*1028+11=2067
       CHARACTER(LEN=2067)                                :: tmp_string
-      INTEGER                                            :: empty, first, handle, i, i_ref, idx, &
+      INTEGER                                            :: empty, first, handle, i, i_ref, i_ref_old, idx, &
                                                             last, n_params
       TYPE(xc_f03_func_reference_t)                      :: xc_ref
 
       CALL timeset(routineN, handle)
 
       i_ref = 0
+      i_ref_old = -1
       idx = 1
       first = 1
-      DO WHILE (i_ref >= 0)
+      DO WHILE (i_ref >= 0 .AND. i_ref /= i_ref_old)
          ! information about functional references
          xc_ref = xc_f03_func_info_get_references(xc_info, i_ref)
          ref_string = xc_f03_func_reference_get_ref(xc_ref)
@@ -261,6 +267,7 @@ CONTAINS
             END IF
          END DO
          idx = idx + 1
+         i_ref_old = i_ref
       END DO
       SELECT CASE (polarized)
       CASE (XC_UNPOLARIZED)

tests/QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp

@@ -32,11 +32,10 @@
     &END SCF
     &XC
       &XC_FUNCTIONAL
-        &LDA_X
-        &END LDA_X
+        # LDA_X_ERF is the short-range part of the functional
         &LDA_X_ERF
           _OMEGA ${MY_OMEGA}
-          SCALE -1.0
+          SCALE 1.0
         &END
         &LDA_C_PMGB06
           SCALE -1.0

tests/QS/regtest-rs-dhft/H2O-rsLDAlrMP2.inp

@@ -33,11 +33,10 @@
     &END SCF
     &XC
       &XC_FUNCTIONAL
-        &LDA_X
-        &END LDA_X
+        # LDA_X_ERF is the short-range part of the functional
         &LDA_X_ERF
           _OMEGA ${MY_OMEGA}
-          SCALE -1.0
+          SCALE 1.0
         &END
         &LDA_C_PMGB06
           SCALE -1.0

tests/QS/regtest-rs-dhft/TEST_FILES

@@ -1,4 +1,4 @@
-CH3-rsLDAlrMP2.inp                              11         1e-8         -7.724767496356234
-H2O-rsLDAlrMP2.inp                              11         1e-8        -16.899255585036251
+CH3-rsLDAlrMP2.inp                              11         1e-8        -7.337744306690559
+H2O-rsLDAlrMP2.inp                              11         1e-8        -17.138844102419636
 H2O-B2P3LYP.inp                                 11         1e-8        -17.030982292980237
 #EOF

tools/toolchain/scripts/stage3/install_libxc.sh

@@ -9,8 +9,8 @@
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
-libxc_ver="5.1.7"
-libxc_sha256="1a818fdfe5c5f74270bc8ef0c59064e8feebcd66b8f642c08aecc1e7d125be34"
+libxc_ver="5.2.0"
+libxc_sha256="b6fee9abea24a0ecbdd7a69aba19bb78d546043217e8465f5d878aac0636a27e"
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh
 source "${SCRIPT_DIR}"/signal_trap.sh