From 63f93db5849fce0f62c9379ec35b8d949770c0d2 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 5 May 2022 13:26:51 +0200
Subject: [PATCH] Improve trexio module

---
 devel/trexio/EZFIO.cfg           | 18 +++++++--
 devel/trexio/export_trexio.irp.f | 65 ++++++++++++++++++--------------
 devel/trexio/qp_import_trexio.py |  3 +-
 3 files changed, 53 insertions(+), 33 deletions(-)

diff --git a/devel/trexio/EZFIO.cfg b/devel/trexio/EZFIO.cfg
index e99dba9..396fa5c 100644
--- a/devel/trexio/EZFIO.cfg
+++ b/devel/trexio/EZFIO.cfg
@@ -16,15 +16,27 @@ doc: If True, export two-body reduced density matrix
 interface: ezfio, ocaml, provider
 default: False
 
-[export_ao_ints]
+[export_ao_one_e_ints]
+type: logical
+doc: If True, export one-electron integrals in AO basis
+interface: ezfio, ocaml, provider
+default: False
+
+[export_mo_one_e_ints]
+type: logical
+doc: If True, export one-electron integrals in MO basis
+interface: ezfio, ocaml, provider
+default: False
+
+[export_ao_two_e_ints]
 type: logical
 doc: If True, export two-electron integrals in AO basis
 interface: ezfio, ocaml, provider
 default: False
 
-[export_mo_ints]
+[export_mo_two_e_ints]
 type: logical
 doc: If True, export two-electron integrals in MO basis
 interface: ezfio, ocaml, provider
-default: True
+default: False
 
diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f
index 8a04862..082806a 100644
--- a/devel/trexio/export_trexio.irp.f
+++ b/devel/trexio/export_trexio.irp.f
@@ -257,29 +257,32 @@ subroutine run
 ! One-e AO integrals
 ! ------------------
 
-  print *, 'AO integrals'
+  if (export_ao_one_e_ints) then
+    print *, 'AO one-e integrals'
 
-  rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  if (do_pseudo) then
-    rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local)
+    rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
     call trexio_assert(rc, TREXIO_SUCCESS)
-  endif
 
-  rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
-  call trexio_assert(rc, TREXIO_SUCCESS)
+    rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    if (do_pseudo) then
+      rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    endif
+
+    rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+  end if
 
 ! Two-e AO integrals
 ! ------------------
 
-  if (export_ao_ints) then
+  if (export_ao_two_e_ints) then
+    print *, 'AO two-e integrals'
     PROVIDE ao_two_e_integrals_in_map
 
     integer(8), parameter :: BUFSIZE=10000_8
@@ -342,26 +345,29 @@ subroutine run
 ! One-e MO integrals
 ! ------------------
 
-  print *, 'MO integrals'
+  if (export_mo_two_e_ints) then
+    print *, 'MO one-e integrals'
 
-  rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  if (do_pseudo) then
-    rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local)
+    rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
     call trexio_assert(rc, TREXIO_SUCCESS)
-  endif
 
-  rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals)
-  call trexio_assert(rc, TREXIO_SUCCESS)
+    rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+
+    if (do_pseudo) then
+      rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    endif
+
+    rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals)
+    call trexio_assert(rc, TREXIO_SUCCESS)
+  end if
 
 ! Two-e MO integrals
 ! ------------------
 
-  if (export_mo_ints) then
+  if (export_mo_two_e_ints) then
+    print *, 'MO two-e integrals'
     PROVIDE mo_two_e_integrals_in_map
 
     double precision, external :: mo_two_e_integral
@@ -420,6 +426,7 @@ subroutine run
 
   if (export_rdm) then
     PROVIDE two_e_dm_mo
+    print *, 'Two-e RDM'
 
     icount = 0_8
     offset = 0_8
diff --git a/devel/trexio/qp_import_trexio.py b/devel/trexio/qp_import_trexio.py
index 6457df4..9de0940 100755
--- a/devel/trexio/qp_import_trexio.py
+++ b/devel/trexio/qp_import_trexio.py
@@ -373,7 +373,8 @@ def get_full_path(file_path):
 if __name__ == '__main__':
     ARGUMENTS = docopt(__doc__)
 
-    trexio_filename = get_full_path(ARGUMENTS['FILE'])
+    FILE = get_full_path(ARGUMENTS['FILE'])
+    trexio_filename = FILE
 
     if ARGUMENTS["--output"]:
         EZFIO_FILE = get_full_path(ARGUMENTS["--output"])