From 9926f50ef4b169a281f1e7a40fe14b0f1536c7bc Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Sat, 5 Oct 2019 23:32:17 +0200
Subject: [PATCH] new keyword for ppRPA

---
 input/methods              |  4 ++--
 src/QuAcK/ppRPA.f90        |  6 +++---
 src/QuAcK/read_methods.f90 | 32 +++++++++++++++++---------------
 3 files changed, 22 insertions(+), 20 deletions(-)

diff --git a/input/methods b/input/methods
index 2b692b1..c03cfd5 100644
--- a/input/methods
+++ b/input/methods
@@ -4,8 +4,8 @@
   F   F   F
 # CCD CCSD CCSD(T)
   F   F    F
-# CIS TDHF ADC
-  F   T    F
+# CIS TDHF ppRPA ADC
+  F   T    T     F
 # GF2 GF3
   F   F
 # G0W0 evGW qsGW
diff --git a/src/QuAcK/ppRPA.f90 b/src/QuAcK/ppRPA.f90
index 594a556..5b82091 100644
--- a/src/QuAcK/ppRPA.f90
+++ b/src/QuAcK/ppRPA.f90
@@ -35,9 +35,9 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENuc,ERHF
 ! Hello world
 
   write(*,*)
-  write(*,*)'************************************************'
-  write(*,*)'|  Time-dependent Hartree-Fock calculation     |'
-  write(*,*)'************************************************'
+  write(*,*)'****************************************'
+  write(*,*)'|  particle-particle RPA calculation   |'
+  write(*,*)'****************************************'
   write(*,*)
 
 ! Initialization
diff --git a/src/QuAcK/read_methods.f90 b/src/QuAcK/read_methods.f90
index b9978c2..5866a97 100644
--- a/src/QuAcK/read_methods.f90
+++ b/src/QuAcK/read_methods.f90
@@ -1,9 +1,9 @@
-subroutine read_methods(doRHF,doUHF,doMOM,    & 
-                        doMP2,doMP3,doMP2F12, & 
-                        doCCD,doCCSD,doCCSDT, & 
-                        doCIS,doTDHF,doADC,   & 
-                        doGF2,doGF3,          & 
-                        doG0W0,doevGW,doqsGW, & 
+subroutine read_methods(doRHF,doUHF,doMOM,          & 
+                        doMP2,doMP3,doMP2F12,       & 
+                        doCCD,doCCSD,doCCSDT,       & 
+                        doCIS,doTDHF,doppRPA,doADC, & 
+                        doGF2,doGF3,                & 
+                        doG0W0,doevGW,doqsGW,       & 
                         doMCMP2)
 
 ! Read desired methods 
@@ -15,14 +15,14 @@ subroutine read_methods(doRHF,doUHF,doMOM,    &
   logical,intent(out)           :: doRHF,doUHF,doMOM
   logical,intent(out)           :: doMP2,doMP3,doMP2F12
   logical,intent(out)           :: doCCD,doCCSD,doCCSDT
-  logical,intent(out)           :: doCIS,doTDHF,doADC
+  logical,intent(out)           :: doCIS,doTDHF,doppRPA,doADC
   logical,intent(out)           :: doGF2,doGF3  
   logical,intent(out)           :: doG0W0,doevGW,doqsGW
   logical,intent(out)           :: doMCMP2
 
 ! Local variables
 
-  character(len=1)              :: answer1,answer2,answer3
+  character(len=1)              :: answer1,answer2,answer3,answer4
 
 ! Open file with method specification
 
@@ -42,9 +42,10 @@ subroutine read_methods(doRHF,doUHF,doMOM,    &
   doCCSD  = .false.
   doCCSDT = .false.
 
-  doCIS  = .false.
-  doTDHF = .false.
-  doADC  = .false.
+  doCIS   = .false.
+  doTDHF  = .false.
+  doppRPA = .false.
+  doADC   = .false.
 
   doGF2 = .false.
   doGF3 = .false.
@@ -82,10 +83,11 @@ subroutine read_methods(doRHF,doUHF,doMOM,    &
 ! Read excited state methods
 
   read(1,*) 
-  read(1,*) answer1,answer2,answer3
-  if(answer1 == 'T') doCIS  = .true.
-  if(answer2 == 'T') doTDHF = .true.
-  if(answer3 == 'T') doADC  = .true.
+  read(1,*) answer1,answer2,answer3,answer4
+  if(answer1 == 'T') doCIS   = .true.
+  if(answer2 == 'T') doTDHF  = .true.
+  if(answer3 == 'T') doppRPA = .true.
+  if(answer4 == 'T') doADC   = .true.
 
 ! Read Green function methods