devel/trexio/LIB

@@ -1,2 +1,2 @@
--ltrexio -L/home/scemama/.conda/envs/trexio_v2/lib
+-ltrexio
 

devel/trexio/export_trexio.irp.f

@@ -84,7 +84,7 @@ subroutine run
     end do
   end do
 
-  do l=0,pseudo_lmax
+  do l=1,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) = -1
+    lmax(i) = 0
-    do l=0,pseudo_lmax
+    do l=1,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=0,lmax(i)
+    do l=1,lmax(i)
       do k=1,pseudo_kmax
         if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
           j = j+1

devel/trexio/qp_import_trexio.py

@@ -120,7 +120,7 @@ def write_ezfio(trexio_filename, filename):
     nucl_index  = trexio.read_basis_nucleus_index(trexio_file)
 
     ezfio.set_basis_shell_ang_mom(ang_mom)
-    ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
+    ezfio.set_basis_basis_nucleus_index(nucl_index)
 
     exponent    = trexio.read_basis_exponent(trexio_file)
     coefficient = trexio.read_basis_coefficient(trexio_file)
@@ -131,34 +131,29 @@ def write_ezfio(trexio_filename, filename):
     shell_index = trexio.read_basis_shell_index(trexio_file)
     ao_shell = trexio.read_ao_shell(trexio_file)
 
+
+    shell_prim_num = []
     nucl_shell_num = []
     prev = None
+    count = 0
+    n = 0
     m = 0
     for i in ao_shell:
+        count += 1
         if i != prev:
+           n += 1
            m += 1
            if prev is None or nucl_index[i] != nucl_index[prev]:
                 nucl_shell_num.append(m)
                 m = 0
-        prev = i
-    assert (len(nucl_shell_num) == nucl_num)
-
-    shell_prim_num = []
-    prev = shell_index[0]
-    count = 0
-    for i in shell_index:
-        if i != prev:
            shell_prim_num.append(count)
            count = 0
-        count += 1
         prev = i
-    shell_prim_num.append(count)
+    assert (len(nucl_shell_num) == nucl_num)
-
-    print(shell_prim_num)
     assert (len(shell_prim_num) == shell_num)
 
     ezfio.set_basis_shell_prim_num(shell_prim_num)
-    ezfio.set_basis_shell_index([x+1 for x in shell_index])
+    ezfio.set_basis_shell_index(shell_index)
     ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
 
 
@@ -174,7 +169,7 @@ def write_ezfio(trexio_filename, filename):
     ao_num = trexio.read_ao_num(trexio_file)
     ezfio.set_ao_basis_ao_num(ao_num)
 
-    at = [ nucl_index[i]+1 for i in ao_shell ]
+    at = [ nucl_index[i] for i in ao_shell ]
     ezfio.set_ao_basis_ao_nucl(at)
 
     num_prim0 = [ 0 for i in range(shell_num) ]
@@ -208,6 +203,7 @@ def write_ezfio(trexio_filename, filename):
             exponent.append(expo[i])
             num_prim.append(num_prim0[i])
 
+    print (len(coefficient) , ao_num, len(ao_shell))
     assert (len(coefficient) == ao_num)
     ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
     ezfio.set_ao_basis_ao_prim_num(num_prim)
@@ -247,26 +243,17 @@ def write_ezfio(trexio_filename, filename):
     label = trexio.read_mo_type(trexio_file)
     ezfio.set_mo_basis_mo_label(label)
 
-    try:
+    clss = trexio.read_mo_class(trexio_file)
-      clss = trexio.read_mo_class(trexio_file)
+    core     = [ i for i in clss if i.lower() == "core" ]
-      core     = [ i for i in clss if i.lower() == "core" ]
+    inactive = [ i for i in clss if i.lower() == "inactive" ]
-      inactive = [ i for i in clss if i.lower() == "inactive" ]
+    active   = [ i for i in clss if i.lower() == "active" ]
-      active   = [ i for i in clss if i.lower() == "active" ]
+    virtual  = [ i for i in clss if i.lower() == "virtual" ]
-      virtual  = [ i for i in clss if i.lower() == "virtual" ]
+    deleted  = [ i for i in clss if i.lower() == "deleted" ]
-      deleted  = [ i for i in clss if i.lower() == "deleted" ]
-    except trexio.Error:
-      pass
 
     MoMatrix = trexio.read_mo_coefficient(trexio_file)
 
     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)
 
     print("OK")
 
@@ -295,10 +282,10 @@ def write_ezfio(trexio_filename, filename):
             center = nucleus_index[i]
             if center != prev_center:
                ecp[center] = { "lmax": max_ang_mom_plus_1[center],
-                               "zcore": z_core[center],
+                               "zcore": zcore[center],
                                "contr": {} }
-               for j in range(max_ang_mom_plus_1[center]+1):
+               for i in range(max_ang_mom_plus_1[center]+1):
-                    ecp[center]["contr"][j] = []
+                    ecp[center]["contr"][i] = []
 
             ecp[center]["contr"][ang_mom[i]].append( (coefficient[i], power[i], exponent[i]) )
             prev_center = center
@@ -308,14 +295,13 @@ def write_ezfio(trexio_filename, filename):
         kmax    = 0
         klocmax    = 0
         for center in ecp:
-            ecp_nl [center] = {}
             for k in ecp[center]["contr"]:
                 if k == ecp[center]["lmax"]:
                     ecp_loc[center] = ecp[center]["contr"][k]
-                    klocmax = max(len(ecp_loc[center]), klocmax)
+                    klocmax = max(len(ecp_loc[center], klocmax))
                 else:
                     ecp_nl [center][k] = ecp[center]["contr"][k]
-                    kmax = max(len(ecp_nl [center][k]), kmax)
+                    kmax = max(len(ecp_nl [center][k], kmax))
 
         ezfio.set_pseudo_pseudo_klocmax(klocmax)
         ezfio.set_pseudo_pseudo_kmax(kmax)
@@ -328,7 +314,7 @@ 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][k]
+                v, n, dz = ecp_loc[center]
                 pseudo_n_k[k][center] = n
                 pseudo_v_k[k][center] = v
                 pseudo_dz_k[k][center] = dz
@@ -340,7 +326,7 @@ 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][l]
+                    v, n, dz = ecp_nl[center][k]
                     pseudo_n_kl[l][k][center] = n
                     pseudo_v_kl[l][k][center] = v
                     pseudo_dz_kl[l][k][center] = dz
@@ -350,6 +336,10 @@ def write_ezfio(trexio_filename, filename):
         ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl)
 
 
+    for i in range(nucl_num):
+        charge[i] -= nucl_charge_remove[i]
+    ezfio.set_nuclei_nucl_charge(charge)
+
     print("OK")