From 504d46f6934e07a7e8ffb6152d3e43e01b9a963e Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Sat, 1 Apr 2023 18:41:47 +0200
Subject: [PATCH] added print_mos

---
 external/qp2-dependencies     |  2 +-
 src/kohn_sham/print_mos.irp.f | 30 ++++++++++++++++++++++++++++++
 2 files changed, 31 insertions(+), 1 deletion(-)
 create mode 100644 src/kohn_sham/print_mos.irp.f

diff --git a/external/qp2-dependencies b/external/qp2-dependencies
index ce14f57b..6e23ebac 160000
--- a/external/qp2-dependencies
+++ b/external/qp2-dependencies
@@ -1 +1 @@
-Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4
+Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a
diff --git a/src/kohn_sham/print_mos.irp.f b/src/kohn_sham/print_mos.irp.f
new file mode 100644
index 00000000..5e728444
--- /dev/null
+++ b/src/kohn_sham/print_mos.irp.f
@@ -0,0 +1,30 @@
+program print_mos
+ implicit none
+ integer :: i,nx
+ double precision :: r(3), xmax, dx, accu
+ double precision, allocatable :: mos_array(:)
+ double precision:: alpha,envelop
+ allocate(mos_array(mo_num))
+ xmax = 5.d0
+ nx = 1000
+ dx=xmax/dble(nx)
+ r = 0.d0
+ alpha = 0.5d0
+ do i = 1, nx
+  call give_all_mos_at_r(r,mos_array)
+  accu = mos_array(3)**2+mos_array(4)**2+mos_array(5)**2
+  accu = dsqrt(accu)
+  envelop = (1.d0 - dexp(-alpha * r(3)**2))
+  write(33,'(100(F16.10,X))')r(3), mos_array(1), mos_array(2), accu, envelop
+  r(3) += dx
+ enddo
+
+end
+
+double precision function f_mu(x)
+ implicit none
+ double precision, intent(in) :: x
+ 
+
+
+end