WIP

RELEASE_NOTES.org

@@ -2,8 +2,6 @@
 
 * Version 2.2
 
-** New features
-
 ** Changes
 
   - Python3 replaces Python2
@@ -73,6 +71,10 @@
     - S^2 in single precision
     - Added Shank function
     - Added utilities for periodic calculations
+    - Added ~V_ne_psi_energy~
+    - Added ~h_core_huess~ routine
+    - Fixed Laplacians in real space (indices)
+    - 
 
     ao_one_e_integral_zero
     banned_excitations

ocaml/Makefile

@@ -80,7 +80,7 @@ git:
 	./create_git_sha1.sh
 
 ${QP_EZFIO}/Ocaml/ezfio.ml: 
-	$(NINJA) -C ${QP_ROOT}/config ${QP_ROOT}/lib/libezfio_irp.a
+	ninja -C ${QP_ROOT}/config ${QP_ROOT}/lib/libezfio_irp.a
 
 qp_edit.ml: ../scripts/ezfio_interface/qp_edit_template
 

src/fci/pt2.irp.f

@@ -1,3 +1,4 @@
+! -*- mode: f90 -*-
 program pt2
   implicit none
   BEGIN_DOC
@@ -15,51 +16,51 @@ program pt2
   !
   END_DOC
   if (.not. is_zmq_slave) then
-    read_wf = .True.
-    threshold_generators = 1.d0
-    SOFT_TOUCH read_wf threshold_generators
-    PROVIDE mo_two_e_integrals_in_map
-    PROVIDE psi_energy
-    call run
+     read_wf = .True.
+     threshold_generators = 1.d0
+     SOFT_TOUCH read_wf threshold_generators
+     PROVIDE mo_two_e_integrals_in_map
+     PROVIDE psi_energy
+     call run
   else
-    call run_slave_cipsi
+     call run_slave_cipsi
   endif
-end
+end program pt2
 
 subroutine run
   implicit none
   use selection_types
   integer                        :: i,j,k
   logical, external              :: detEq
-
+  
   type(pt2_type)                 :: pt2_data, pt2_data_err
   integer                        :: degree
   integer                        :: n_det_before, to_select
   double precision               :: threshold_davidson_in
-
+  
   double precision               :: relative_error
   double precision, allocatable  :: E_CI_before(:)
-
+  
   allocate ( E_CI_before(N_states))
   call pt2_alloc(pt2_data, N_states)
   call pt2_alloc(pt2_data_err, N_states)
-
+  
   E_CI_before(:) = psi_energy(:) + nuclear_repulsion
   relative_error=PT2_relative_error
-
+  
   if (do_pt2) then
-    call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, relative_error, 0) ! Stochastic PT2
+     call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, relative_error, 0) ! Stochastic PT2
   else
-    call ZMQ_selection(0, pt2_data)
+     call ZMQ_selection(0, pt2_data)
   endif
 
   call print_summary(psi_energy_with_nucl_rep(1:N_states), &
-    pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
-
+       pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
+  
   call save_energy(E_CI_before, pt2_data % pt2)
   call pt2_dealloc(pt2_data)
   call pt2_dealloc(pt2_data_err)
   deallocate(E_CI_before)
-end
+end subroutine run
 
 

src/utils/linear_algebra.irp.f

@@ -28,14 +28,14 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
   ! Find optimal size for temp arrays
   allocate(work(1))
   lwork = -1
-  call dgesvd('A','A', m, n, A_tmp, LDA,                             &
+  call dgesvd('S','S', m, n, A_tmp, LDA,                             &
       D, U, LDU, Vt, LDVt, work, lwork, info)
   ! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
-  lwork = max(int(work(1)), 5*MIN(M,N))
+  lwork = max(int(work(1)), 10*MIN(M,N))
   deallocate(work)
 
   allocate(work(lwork))
-  call dgesvd('A','A', m, n, A_tmp, LDA,                             &
+  call dgesvd('S','S', m, n, A_tmp, LDA,                             &
       D, U, LDU, Vt, LDVt, work, lwork, info)
   deallocate(A_tmp,work)