Repaired QP

src/Bitmask/bitmask_cas_routines.irp.f

@@ -214,13 +214,13 @@ logical function is_a_two_holes_two_particles(key_in)
  integer :: i,i_diff
  i_diff = 0
  if(N_int == 1)then
-   i_diff = i_diff + &
+   i_diff = i_diff  &
     + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
     + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
     + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) 
  else if(N_int == 2)then
-   i_diff = i_diff + &
+   i_diff = i_diff  &
     + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
     + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
@@ -231,7 +231,7 @@ logical function is_a_two_holes_two_particles(key_in)
     + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) 
 
  else if(N_int == 3)then
-   i_diff = i_diff + &
+   i_diff = i_diff  &
     + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
     + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
@@ -245,7 +245,7 @@ logical function is_a_two_holes_two_particles(key_in)
     + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & 
     + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) 
  else if(N_int == 4)then
-   i_diff = i_diff + &
+   i_diff = i_diff  &
     + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
     + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
@@ -263,7 +263,7 @@ logical function is_a_two_holes_two_particles(key_in)
     + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & 
     + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) 
  else if(N_int == 5)then
-   i_diff = i_diff + &
+   i_diff = i_diff  &
     + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
     + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
@@ -285,7 +285,7 @@ logical function is_a_two_holes_two_particles(key_in)
     + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & 
     + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) 
  else if(N_int == 6)then
-   i_diff = i_diff + &
+   i_diff = i_diff  &
     + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
     + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
@@ -311,7 +311,7 @@ logical function is_a_two_holes_two_particles(key_in)
     + popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) & 
     + popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) 
  else if(N_int == 7)then
-   i_diff = i_diff + &
+   i_diff = i_diff  &
     + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
     + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
@@ -341,7 +341,7 @@ logical function is_a_two_holes_two_particles(key_in)
     + popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) & 
     + popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) 
  else if(N_int == 8)then
-   i_diff = i_diff + &
+   i_diff = i_diff  &
     + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
     + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
@@ -378,7 +378,7 @@ logical function is_a_two_holes_two_particles(key_in)
  else
 
   do i = 1, N_int 
-   i_diff = i_diff + &
+   i_diff = i_diff  &
     + popcnt( xor( iand(inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), inact_bitmask(i,1)) )  &   
     + popcnt( xor( iand(inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), inact_bitmask(i,2)) )  &
     + popcnt( iand( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) ), virt_bitmask(i,1)) ) & 

src/Dets/save_for_casino.irp.f

@@ -4,6 +4,7 @@ subroutine save_casino
  character*(128) :: message
  integer                        :: getUnitAndOpen, iunit
  integer, allocatable           :: itmp(:)
+ integer                        :: n_ao_new
  real, allocatable              :: rtmp(:)
  PROVIDE ezfio_filename
 
@@ -75,7 +76,8 @@ subroutine save_casino
     icount += 2*ao_l(i)+1
   endif
  enddo
- write(iunit,*) icount
+ n_ao_new = icount
+ write(iunit,*) n_ao_new
  write(iunit,'(A)') 'Number of Gaussian primitives per primitive cell'
  allocate(itmp(ao_num))
  integer :: l
@@ -175,6 +177,89 @@ subroutine save_casino
  write(iunit,'(A)') 
  
 
+ write(iunit,'(A)') 'MULTIDETERMINANT INFORMATION'
+ write(iunit,'(A)') '----------------------------'
+ write(iunit,'(A)') 'GS'
+ write(iunit,'(A)') 'ORBITAL COEFFICIENTS'
+ write(iunit,'(A)') '------------------------'
+
+ ! Transformation cartesian -> spherical
+ double precision :: tf2(6,5), tf3(10,7), tf4(15,9)
+ integer :: check2(3,6), check3(3,10),  check4(3,15)
+ check2(:,1)  = (/ 2, 0, 0 /)
+ check2(:,2)  = (/ 1, 1, 0 /)
+ check2(:,3)  = (/ 1, 0, 1 /)
+ check2(:,4)  = (/ 0, 2, 0 /)
+ check2(:,5)  = (/ 0, 1, 1 /)
+ check2(:,6)  = (/ 0, 0, 2 /)
+
+ check3(:,1)  = (/ 3, 0, 0 /)
+ check3(:,2)  = (/ 2, 1, 0 /)
+ check3(:,3)  = (/ 2, 0, 1 /)
+ check3(:,4)  = (/ 1, 2, 0 /)
+ check3(:,5)  = (/ 1, 1, 1 /)
+ check3(:,6)  = (/ 1, 0, 2 /)
+ check3(:,7)  = (/ 0, 3, 0 /)
+ check3(:,8)  = (/ 0, 2, 1 /)
+ check3(:,9)  = (/ 0, 1, 2 /)
+ check3(:,10) = (/ 0, 0, 3 /)
+
+ check4(:,1)  = (/ 4, 0, 0 /)
+ check4(:,2)  = (/ 3, 1, 0 /)
+ check4(:,3)  = (/ 3, 0, 1 /)
+ check4(:,4)  = (/ 2, 2, 0 /)
+ check4(:,5)  = (/ 2, 1, 1 /)
+ check4(:,6)  = (/ 2, 0, 2 /)
+ check4(:,7)  = (/ 1, 3, 0 /)
+ check4(:,8)  = (/ 1, 2, 1 /)
+ check4(:,9)  = (/ 1, 1, 2 /)
+ check4(:,10) = (/ 1, 0, 3 /)
+ check4(:,11) = (/ 0, 4, 0 /)
+ check4(:,12) = (/ 0, 3, 1 /)
+ check4(:,13) = (/ 0, 2, 2 /)
+ check4(:,14) = (/ 0, 1, 3 /)
+ check4(:,15) = (/ 0, 0, 4 /)
+
+! tf2 = (/
+!    -0.5, 0, 0, -0.5, 0, 1.0, &
+!    0, 0, 1.0, 0, 0, 0, &
+!    0, 0, 0, 0, 1.0, 0, &
+!    0.86602540378443864676, 0, 0, -0.86602540378443864676, 0, 0, &
+!    0, 1.0, 0, 0, 0, 0, &
+!  /)
+!  tf3 = (/
+!    0, 0, -0.67082039324993690892, 0, 0, 0, 0, -0.67082039324993690892, 0, 1.0, &
+!    -0.61237243569579452455, 0, 0, -0.27386127875258305673, 0, 1.0954451150103322269, 0, 0, 0, 0, &
+!    0, -0.27386127875258305673, 0, 0, 0, 0, -0.61237243569579452455, 0, 1.0954451150103322269, 0, &
+!    0, 0, 0.86602540378443864676, 0, 0, 0, 0, -0.86602540378443864676, 0, 0, &
+!    0, 0, 0, 0, 1.0, 0, 0, 0, 0, 0, &
+!    0.790569415042094833, 0, 0, -1.0606601717798212866, 0, 0, 0, 0, 0, 0, &
+!    0, 1.0606601717798212866, 0, 0, 0, 0, -0.790569415042094833, 0, 0, 0, &
+!  /)
+!  tf4 = (/
+!    0.375, 0, 0, 0.21957751641341996535, 0, -0.87831006565367986142, 0, 0, 0, 0, 0.375, 0, -0.87831006565367986142, 0, 1.0, &
+!    0, 0, -0.89642145700079522998, 0, 0, 0, 0, -0.40089186286863657703, 0, 1.19522860933439364, 0, 0, 0, 0, 0, &
+!    0, 0, 0, 0, -0.40089186286863657703, 0, 0, 0, 0, 0, 0, -0.89642145700079522998, 0, 1.19522860933439364, 0, &
+!    -0.5590169943749474241, 0, 0, 0, 0, 0.9819805060619657157, 0, 0, 0, 0, 0.5590169943749474241, 0, -0.9819805060619657157, 0, 0, &
+!    0, -0.42257712736425828875, 0, 0, 0, 0, -0.42257712736425828875, 0, 1.1338934190276816816, 0, 0, 0, 0, 0, 0, &
+!    0, 0, 0.790569415042094833, 0, 0, 0, 0, -1.0606601717798212866, 0, 0, 0, 0, 0, 0, 0, &
+!    0, 0, 0, 0, 1.0606601717798212866, 0, 0, 0, 0, 0, 0, -0.790569415042094833, 0, 0, 0, &
+!    0.73950997288745200532, 0, 0, -1.2990381056766579701, 0, 0, 0, 0, 0, 0, 0.73950997288745200532, 0, 0, 0, 0, &
+!    0, 1.1180339887498948482, 0, 0, 0, 0, -1.1180339887498948482, 0, 0, 0, 0, 0, 0, 0, 0, &
+!  /)
+!
+  
+
+ allocate(rtmp(ao_num*mo_tot_num))
+ l=0
+ do i=1,mo_tot_num
+   do j=1,ao_num
+     l += 1
+     rtmp(l) = mo_coef(j,i)
+   enddo
+ enddo
+ write(iunit,'(4(1PE20.13))') rtmp(1:l)
+ deallocate(rtmp)
  close(iunit) 
 end
 

src/Properties/need.irp.f

@@ -132,7 +132,7 @@
 ! <fortran>
       double precision function gammp(a,x)
       implicit double precision (a-h,o-z)
-      if(x.lt.0..or.a.le.0.)pause
+      if(x.lt.0..or.a.le.0.)stop 'error in gammp'
       if(x.lt.a+1.)then
         call gser(gammp,a,x,gln)
       else
@@ -169,7 +169,7 @@
       parameter (itmax=100,eps=3.e-7)
       gln=gammln(a)
       if(x.le.0.)then
-        if(x.lt.0.)pause
+        if(x.lt.0.) stop 'error in gser'
         gamser=0.
         return
       endif
@@ -182,7 +182,7 @@
         sum=sum+del
         if(abs(del).lt.abs(sum)*eps)go to 1
 11    continue
-      pause 'a too large, itmax too small'
+      stop 'a too large, itmax too small'
 1     gamser=sum*exp(-x+a*log(x)-gln)
       return
       end
@@ -233,7 +233,7 @@
           gold=g
         endif
 11    continue
-      pause 'a too large, itmax too small'
+      stop 'a too large, itmax too small'
 1     gammcf=exp(-x+a*log(x)-gln)*g
       return
       end

src/Utils/abort.irp.f

@@ -17,16 +17,13 @@ BEGIN_PROVIDER [ logical, abort_here ]
 END_PROVIDER
 
 subroutine trap_signals
-  use ifport
   implicit none
   BEGIN_DOC
   ! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
   END_DOC
   integer, external              :: catch_signal
-  integer                        :: err, flag
   integer, parameter             :: sigusr2 = 12
-  flag = -1
+  call signal (sigusr2, catch_signal)
-  err = signal (sigusr2, catch_signal, flag)
 end subroutine trap_signals
 
 integer function catch_signal(signum)