From d9237ab2712385c34cf4fb2d09856dad34992b6e Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 3 Jan 2022 01:43:01 +0100
Subject: [PATCH] Fix ECP part

---
 devel/trexio/LIB                 |  2 +-
 devel/trexio/export_trexio.irp.f |  8 ++++----
 devel/trexio/qp_import_trexio.py | 10 ++++------
 3 files changed, 9 insertions(+), 11 deletions(-)

diff --git a/devel/trexio/LIB b/devel/trexio/LIB
index 91c0923..ec7867d 100644
--- a/devel/trexio/LIB
+++ b/devel/trexio/LIB
@@ -1,2 +1,2 @@
--ltrexio
+-ltrexio -L/home/scemama/.conda/envs/trexio_v2/lib
 
diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f
index 7468108..51ec111 100644
--- a/devel/trexio/export_trexio.irp.f
+++ b/devel/trexio/export_trexio.irp.f
@@ -84,7 +84,7 @@ subroutine run
     end do
   end do
 
-  do l=1,pseudo_lmax
+  do l=0,pseudo_lmax
     do k=1,pseudo_kmax
       do i=1,nucl_num
         if (pseudo_dz_kl(i,k,l) /= 0.d0) then
@@ -101,8 +101,8 @@ subroutine run
            lmax(nucl_num) )
 
   do i=1,nucl_num
-    lmax(i) = 0
-    do l=1,pseudo_lmax
+    lmax(i) = -1
+    do l=0,pseudo_lmax
       do k=1,pseudo_kmax
         if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
           lmax(i) = max(lmax(i), l)
@@ -124,7 +124,7 @@ subroutine run
       end if
     end do
 
-    do l=1,lmax(i)
+    do l=0,lmax(i)
       do k=1,pseudo_kmax
         if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
           j = j+1
diff --git a/devel/trexio/qp_import_trexio.py b/devel/trexio/qp_import_trexio.py
index b46393b..a713330 100755
--- a/devel/trexio/qp_import_trexio.py
+++ b/devel/trexio/qp_import_trexio.py
@@ -297,8 +297,8 @@ def write_ezfio(trexio_filename, filename):
                ecp[center] = { "lmax": max_ang_mom_plus_1[center],
                                "zcore": z_core[center],
                                "contr": {} }
-               for i in range(max_ang_mom_plus_1[center]+1):
-                    ecp[center]["contr"][i] = []
+               for j in range(max_ang_mom_plus_1[center]+1):
+                    ecp[center]["contr"][j] = []
 
             ecp[center]["contr"][ang_mom[i]].append( (coefficient[i], power[i], exponent[i]) )
             prev_center = center
@@ -328,7 +328,7 @@ def write_ezfio(trexio_filename, filename):
         pseudo_dz_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
         for center in ecp_loc:
             for k in range( len(ecp_loc[center]) ):
-                v, n, dz = ecp_loc[center]
+                v, n, dz = ecp_loc[center][k]
                 pseudo_n_k[k][center] = n
                 pseudo_v_k[k][center] = v
                 pseudo_dz_k[k][center] = dz
@@ -340,7 +340,7 @@ def write_ezfio(trexio_filename, filename):
         for center in ecp_nl:
             for k in range( len(ecp_nl[center]) ):
                 for l in range( len(ecp_nl[center][k]) ):
-                    v, n, dz = ecp_nl[center][k]
+                    v, n, dz = ecp_nl[center][k][l]
                     pseudo_n_kl[l][k][center] = n
                     pseudo_v_kl[l][k][center] = v
                     pseudo_dz_kl[l][k][center] = dz
@@ -349,8 +349,6 @@ def write_ezfio(trexio_filename, filename):
         ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl)
         ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl)
 
-    charge = [ x-y for x,y in zip(charge,z_core) ]
-    ezfio.set_nuclei_nucl_charge(charge)
 
     print("OK")