From d8b80f4b550209b28ff311037efdb9276bbbf4f2 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 5 Dec 2022 17:44:07 +0100
Subject: [PATCH] Fix trexio->QP converter

---
 devel/trexio/import_trexio_integrals.irp.f |  9 ++--
 devel/trexio/install                       | 10 ++++
 devel/trexio/qp_import_trexio.py           | 56 ++++++++++++++--------
 devel/trexio/uninstall                     |  2 +-
 4 files changed, 52 insertions(+), 25 deletions(-)

diff --git a/devel/trexio/import_trexio_integrals.irp.f b/devel/trexio/import_trexio_integrals.irp.f
index 53737d5..e147125 100644
--- a/devel/trexio/import_trexio_integrals.irp.f
+++ b/devel/trexio/import_trexio_integrals.irp.f
@@ -24,7 +24,8 @@ subroutine run
   double precision, allocatable :: A(:,:)
   double precision, allocatable :: V(:)
   integer         , allocatable :: Vi(:,:)
-  double precision, allocatable :: s
+  double precision              :: s
+  PROVIDE ao_num
 
   f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
   if (f == 0_8) then
@@ -37,8 +38,9 @@ subroutine run
 
   if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
     rc = trexio_read_nucleus_repulsion(f, s)
+    call trexio_assert(rc, TREXIO_SUCCESS)
     if (rc /= TREXIO_SUCCESS) then
-      print *, irp_here
+      print *, irp_here, rc
       print *, 'Error reading nuclear repulsion'
       stop -1
     endif
@@ -100,6 +102,7 @@ subroutine run
 
   ! AO 2e integrals
   ! ---------------
+  PROVIDE ao_integrals_map
 
   allocate(buffer_i(ao_num**3), buffer_values(ao_num**3))
   allocate(Vi(4,ao_num**3), V(ao_num**3))
@@ -107,7 +110,7 @@ subroutine run
   integer*8 :: offset, icount
 
   offset = 0_8
-  icount = 0_8
+  icount = size(V)
   rc = TREXIO_SUCCESS
   do while (icount == size(V))
     rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V)
diff --git a/devel/trexio/install b/devel/trexio/install
index a5171e0..edc5e26 100755
--- a/devel/trexio/install
+++ b/devel/trexio/install
@@ -10,4 +10,14 @@ fi
 
 pkg-config --libs trexio > LIB
 
+scripts_list="qp_import_trexio.py"
+
+# Destroy ONLY the symbolic link for the scripts to be used in the
+# ${QP_ROOT}/scripts/ directory.
+for i in $scripts_list
+do
+  find ${QP_ROOT}/scripts/$i -type l -delete
+done
+
+# Create symlink in scripts
 ln --symbolic ${PWD}/qp_import_trexio.py $QP_ROOT/scripts
diff --git a/devel/trexio/qp_import_trexio.py b/devel/trexio/qp_import_trexio.py
index 9de0940..4f691ea 100755
--- a/devel/trexio/qp_import_trexio.py
+++ b/devel/trexio/qp_import_trexio.py
@@ -68,21 +68,13 @@ def write_ezfio(trexio_filename, filename):
         trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_HDF5)
 
     basis_type = trexio.read_basis_type(trexio_file)
-    if basis_type.lower() != "gaussian":
-        raise TypeError
+#    if basis_type.lower() != "gaussian":
+#        raise TypeError
 
     ezfio.set_file(filename)
+    ezfio.set_trexio_trexio_file(trexio_filename)
 
 
-    print("Electrons\t...\t", end=' ')
-
-    num_alpha = trexio.read_electron_up_num(trexio_file)
-    num_beta  = trexio.read_electron_dn_num(trexio_file)
-    ezfio.set_electrons_elec_alpha_num(num_alpha)
-    ezfio.set_electrons_elec_beta_num(num_beta)
-
-    print("OK")
-
 
     print("Nuclei\t\t...\t", end=' ')
 
@@ -106,6 +98,23 @@ def write_ezfio(trexio_filename, filename):
     print("OK")
 
 
+    print("Electrons\t...\t", end=' ')
+
+    try:
+        num_beta = trexio.read_electron_dn_num(trexio_file)
+    except:
+        num_beta = sum(charge)//2
+
+    try:
+        num_alpha = trexio.read_electron_up_num(trexio_file)
+    except:
+        num_alpha = sum(charge) - num_beta
+
+    ezfio.set_electrons_elec_alpha_num(num_alpha)
+    ezfio.set_electrons_elec_beta_num(num_beta)
+
+    print("OK")
+
     print("Basis\t\t...\t", end=' ')
 
     ezfio.set_basis_basis("Read from TREXIO")
@@ -229,6 +238,7 @@ def write_ezfio(trexio_filename, filename):
             coef.append(coefficient[j])
             expo.append(exponent[j])
 
+    ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
     ezfio.set_ao_basis_ao_coef(coef)
     ezfio.set_ao_basis_ao_expo(expo)
     ezfio.set_ao_basis_ao_basis("Read from TREXIO")
@@ -265,17 +275,21 @@ def write_ezfio(trexio_filename, filename):
     except trexio.Error:
       pass
 
-    MoMatrix = trexio.read_mo_coefficient(trexio_file)
-    mo_num = trexio.read_mo_num(trexio_file)
+    try:
+      mo_num = trexio.read_mo_num(trexio_file)
+      ezfio.set_mo_basis_mo_num(mo_num)
 
-    ezfio.set_mo_basis_mo_num(mo_num)
-    ezfio.set_mo_basis_mo_coef(MoMatrix)
-    mo_occ = [ 0. for i in range(mo_num) ]
-    for i in range(num_alpha):
-       mo_occ[i] += 1.
-    for i in range(num_beta):
-       mo_occ[i] += 1.
-    ezfio.set_mo_basis_mo_occ(mo_occ)
+      MoMatrix = trexio.read_mo_coefficient(trexio_file)
+      ezfio.set_mo_basis_mo_coef(MoMatrix)
+
+      mo_occ = [ 0. for i in range(mo_num) ]
+      for i in range(num_alpha):
+         mo_occ[i] += 1.
+      for i in range(num_beta):
+         mo_occ[i] += 1.
+      ezfio.set_mo_basis_mo_occ(mo_occ)
+    except:
+      pass
 
     print("OK")
 
diff --git a/devel/trexio/uninstall b/devel/trexio/uninstall
index ab20729..9c9f0f1 100755
--- a/devel/trexio/uninstall
+++ b/devel/trexio/uninstall
@@ -8,7 +8,7 @@ then
   exit -1
 fi
 
-scripts_list="qp_import_trexio.py "
+scripts_list="qp_import_trexio.py"
 
 # Destroy ONLY the symbolic link for the scripts to be used in the
 # ${QP_ROOT}/scripts/ directory.