From 46653575870d810c0af76e159daf84f339455a67 Mon Sep 17 00:00:00 2001
From: AbdAmmar <abd.ammar.phys@gmail.com>
Date: Wed, 7 Sep 2022 15:38:07 +0200
Subject: [PATCH] dav_general NEED ok

---
 src/davidson/EZFIO.cfg                        | 35 -------------------
 src/davidson/NEED                             |  1 +
 src/davidson/davidson_parallel.irp.f          | 26 +++++++-------
 .../diagonalization_hs2_dressed.irp.f         | 16 ++++-----
 4 files changed, 22 insertions(+), 56 deletions(-)

diff --git a/src/davidson/EZFIO.cfg b/src/davidson/EZFIO.cfg
index de814b94..40bc8a09 100644
--- a/src/davidson/EZFIO.cfg
+++ b/src/davidson/EZFIO.cfg
@@ -1,14 +1,3 @@
-[threshold_davidson]
-type: Threshold
-doc: Thresholds of Davidson's algorithm if threshold_davidson_from_pt2 is false.
-interface: ezfio,provider,ocaml
-default: 1.e-10
-
-[threshold_nonsym_davidson]
-type: Threshold
-doc: Thresholds of non-symetric Davidson's algorithm 
-interface: ezfio,provider,ocaml
-default: 1.e-5
 
 [threshold_davidson_from_pt2]
 type: logical
@@ -16,30 +5,6 @@ doc: Thresholds of Davidson's algorithm is set to E(rPT2)*threshold_davidson_fro
 interface: ezfio,provider,ocaml
 default: false
 
-[n_states_diag]
-type: States_number
-doc: Controls the number of states to consider during the Davdison diagonalization. The number of states is n_states * n_states_diag
-default: 4
-interface: ezfio,ocaml
-
-[davidson_sze_max]
-type: Strictly_positive_int
-doc: Number of micro-iterations before re-contracting
-default: 15
-interface: ezfio,provider,ocaml
-
-[state_following]
-type: logical
-doc: If |true|, the states are re-ordered to match the input states
-default: False
-interface: ezfio,provider,ocaml
-
-[disk_based_davidson]
-type: logical
-doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available
-default: True
-interface: ezfio,provider,ocaml
-
 [csf_based]
 type: logical
 doc: If |true|, use the CSF-based algorithm
diff --git a/src/davidson/NEED b/src/davidson/NEED
index bfe31bd0..bd0abe2f 100644
--- a/src/davidson/NEED
+++ b/src/davidson/NEED
@@ -1 +1,2 @@
 csf
+davidson_keywords
diff --git a/src/davidson/davidson_parallel.irp.f b/src/davidson/davidson_parallel.irp.f
index 8fd023da..9e212094 100644
--- a/src/davidson/davidson_parallel.irp.f
+++ b/src/davidson/davidson_parallel.irp.f
@@ -546,19 +546,19 @@ end
 
 
 
-BEGIN_PROVIDER [ integer, nthreads_davidson ]
- implicit none
- BEGIN_DOC
- ! Number of threads for Davidson
- END_DOC
- nthreads_davidson = nproc
- character*(32) :: env
- call getenv('QP_NTHREADS_DAVIDSON',env)
- if (trim(env) /= '') then
-   read(env,*) nthreads_davidson
-   call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
- endif
-END_PROVIDER
+!BEGIN_PROVIDER [ integer, nthreads_davidson ]
+! implicit none
+! BEGIN_DOC
+! ! Number of threads for Davidson
+! END_DOC
+! nthreads_davidson = nproc
+! character*(32) :: env
+! call getenv('QP_NTHREADS_DAVIDSON',env)
+! if (trim(env) /= '') then
+!   read(env,*) nthreads_davidson
+!   call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
+! endif
+!END_PROVIDER
 
 
 integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f
index 0f5b38e3..bd8cfbe4 100644
--- a/src/davidson/diagonalization_hs2_dressed.irp.f
+++ b/src/davidson/diagonalization_hs2_dressed.irp.f
@@ -14,14 +14,14 @@ BEGIN_PROVIDER [ character*(64), diag_algorithm ]
   endif
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, threshold_davidson_pt2 ]
- implicit none
- BEGIN_DOC
- ! Threshold of Davidson's algorithm, using PT2 as a guide
- END_DOC
- threshold_davidson_pt2 = threshold_davidson
-
-END_PROVIDER
+!BEGIN_PROVIDER [ double precision, threshold_davidson_pt2 ]
+! implicit none
+! BEGIN_DOC
+! ! Threshold of Davidson's algorithm, using PT2 as a guide
+! END_DOC
+! threshold_davidson_pt2 = threshold_davidson
+!
+!END_PROVIDER