Merge branch 'dev-stable' into dev-stable

Author: AbdAmmar

src/ao_basis/EZFIO.cfg

@@ -67,15 +67,27 @@ doc: Use normalized primitive functions
 interface: ezfio, provider
 default: true
 
-[ao_expoim_cosgtos]
+[use_cgtos]
+type: logical
+doc: If true, use cgtos for AO integrals
+interface: ezfio
+default: False
+
+[ao_expo_im_cgtos]
 type: double precision
-doc: imag part for Exponents for each primitive of each cosGTOs |AO|
+doc: imag part for Exponents for each primitive of each cGTOs |AO|
 size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
 interface: ezfio, provider
 
-[use_cosgtos]
-type: logical
-doc: If true, use cosgtos for AO integrals
-interface: ezfio
-default: False
+[ao_expo_pw]
+type: double precision
+doc: plane wave part for each primitive GTOs |AO|
+size: (3,ao_basis.ao_num,ao_basis.ao_prim_num_max)
+interface: ezfio, provider
+
+[ao_expo_phase]
+type: double precision
+doc: phase shift for each primitive GTOs |AO|
+size: (3,ao_basis.ao_num,ao_basis.ao_prim_num_max)
+interface: ezfio, provider
 

src/ao_basis/cgtos.irp.f

@@ -0,0 +1,37 @@
+
+BEGIN_PROVIDER [logical, use_cgtos]
+
+  implicit none
+
+  BEGIN_DOC
+  ! If true, use cgtos for AO integrals
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  use_cgtos = .False.
+  if (mpi_master) then
+    call ezfio_has_ao_basis_use_cgtos(has)
+    if (has) then
+!      write(6,'(A)') '.. >>>>> [ IO READ: use_cgtos ] <<<<< ..'
+      call ezfio_get_ao_basis_use_cgtos(use_cgtos)
+    else
+      call ezfio_set_ao_basis_use_cgtos(use_cgtos)
+    endif
+  endif
+  IRP_IF MPI_DEBUG
+    print *,  irp_here, mpi_rank
+    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+  IRP_ENDIF
+  IRP_IF MPI
+    include 'mpif.h'
+    integer :: ierr
+    call MPI_BCAST( use_cgtos, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
+    if (ierr /= MPI_SUCCESS) then
+      stop 'Unable to read use_cgtos with MPI'
+    endif
+  IRP_ENDIF
+
+!  call write_time(6)
+
+END_PROVIDER

src/ao_basis/cosgtos.irp.f

@@ -1,10 +1,10 @@
 
 ! ---
 
- BEGIN_PROVIDER [ double precision, ao_overlap  , (ao_num, ao_num) ]
-&BEGIN_PROVIDER [ double precision, ao_overlap_x, (ao_num, ao_num) ]
-&BEGIN_PROVIDER [ double precision, ao_overlap_y, (ao_num, ao_num) ]
-&BEGIN_PROVIDER [ double precision, ao_overlap_z, (ao_num, ao_num) ]
+ BEGIN_PROVIDER [double precision, ao_overlap  , (ao_num, ao_num)]
+&BEGIN_PROVIDER [double precision, ao_overlap_x, (ao_num, ao_num)]
+&BEGIN_PROVIDER [double precision, ao_overlap_y, (ao_num, ao_num)]
+&BEGIN_PROVIDER [double precision, ao_overlap_z, (ao_num, ao_num)]
 
   BEGIN_DOC
   ! Overlap between atomic basis functions:
@@ -30,15 +30,14 @@
 
   else
 
-    if(use_cosgtos) then
-      !print*, ' use_cosgtos for ao_overlap ?', use_cosgtos
+    if(use_cgtos) then
 
       do j = 1, ao_num
         do i = 1, ao_num
-          ao_overlap  (i,j) = ao_overlap_cosgtos  (i,j) 
-          ao_overlap_x(i,j) = ao_overlap_cosgtos_x(i,j)
-          ao_overlap_y(i,j) = ao_overlap_cosgtos_y(i,j)
-          ao_overlap_z(i,j) = ao_overlap_cosgtos_z(i,j)
+          ao_overlap  (i,j) = ao_overlap_cgtos  (i,j) 
+          ao_overlap_x(i,j) = ao_overlap_cgtos_x(i,j)
+          ao_overlap_y(i,j) = ao_overlap_cgtos_y(i,j)
+          ao_overlap_z(i,j) = ao_overlap_cgtos_z(i,j)
         enddo
       enddo
 
@@ -49,7 +48,7 @@
       !$OMP DEFAULT(NONE) &
       !$OMP PRIVATE(A_center,B_center,power_A,power_B,&
       !$OMP  overlap_x,overlap_y, overlap_z, overlap, &
-      !$OMP  alpha, beta,i,j,c) &
+      !$OMP  alpha, beta,i,j,n,l,c) &
       !$OMP SHARED(nucl_coord,ao_power,ao_prim_num, &
       !$OMP  ao_overlap_x,ao_overlap_y,ao_overlap_z,ao_overlap,ao_num,ao_coef_normalized_ordered_transp,ao_nucl, &
       !$OMP  ao_expo_ordered_transp,dim1)