Merge pull request #12 from marm314/master

HFB SCF

.gitignore

@@ -6,3 +6,8 @@
 __pycache__
 
 .ninja_deps
+calcs/
+calcs/input
+calcs/int
+calcs/mol
+calcs/water.out

PyDuck.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python
+#!/usr/bin/env python3
 
 import os, sys
 import argparse

src/AOtoMO/Hartree_matrix_AO_basis.f90

@@ -1,4 +1,4 @@
-subroutine Hartree_matrix_AO_basis(nBas,P,G,H)
+subroutine Hartree_matrix_AO_basis(nBas,P,ERI,H)
 
 ! Compute Hartree matrix in the AO basis
 
@@ -9,7 +9,7 @@ subroutine Hartree_matrix_AO_basis(nBas,P,G,H)
 
   integer,intent(in)            :: nBas
   double precision,intent(in)   :: P(nBas,nBas)
-  double precision,intent(in)   :: G(nBas,nBas,nBas,nBas)
+  double precision,intent(in)   :: ERI(nBas,nBas,nBas,nBas)
 
 ! Local variables
 
@@ -25,7 +25,7 @@ subroutine Hartree_matrix_AO_basis(nBas,P,G,H)
     do nu=1,nBas
       do la=1,nBas
         do mu=1,nBas
-          H(mu,nu) = H(mu,nu) + P(la,si)*G(mu,la,nu,si)
+          H(mu,nu) = H(mu,nu) + P(la,si)*ERI(mu,la,nu,si)
         end do
       end do
     end do

src/AOtoMO/anomalous_matrix_AO_basis.f90

@@ -0,0 +1,38 @@
+subroutine anomalous_matrix_AO_basis(nBas,sigma,Pa,ERI,L)
+
+! Compute anomalous L matrix in the AO basis
+
+  implicit none
+  include 'parameters.h'
+
+! Input variables
+
+  integer,intent(in)            :: nBas
+  double precision,intent(in)   :: sigma
+  double precision,intent(in)   :: Pa(nBas,nBas)
+  double precision,intent(in)   :: ERI(nBas,nBas,nBas,nBas)
+
+! Local variables
+
+  integer                       :: mu,nu,la,si
+
+! Output variables
+
+  double precision,intent(out)  :: L(nBas,nBas)
+
+  L(:,:) = 0d0
+
+  do nu=1,nBas
+    do si=1,nBas
+      do la=1,nBas
+        do mu=1,nBas
+          L(mu,nu) = L(mu,nu) + sigma*Pa(la,si)*ERI(la,si,mu,nu)
+        end do
+      end do
+    end do
+  end do
+
+end subroutine 
+
+! ---
+

src/AOtoMO/exchange_matrix_AO_basis.f90

@@ -19,7 +19,8 @@ subroutine exchange_matrix_AO_basis(nBas,P,ERI,K)
 
   double precision,intent(out)  :: K(nBas,nBas)
 
-  K = 0d0
+  K(:,:) = 0d0
+
   do nu=1,nBas
     do si=1,nBas
       do la=1,nBas