starting kpts

src/ao_one_e_ints/EZFIO.cfg

@@ -10,6 +10,12 @@ doc: Complex nucleus-electron integrals in |AO| basis set
 size: (2,ao_basis.ao_num,ao_basis.ao_num)
 interface: ezfio
 
+[ao_integrals_n_e_kpts]
+type: double precision
+doc: Complex nucleus-electron integrals in |AO| basis set
+size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
+interface: ezfio
+
 [io_ao_integrals_n_e]
 type: Disk_access
 doc: Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ]
@@ -29,6 +35,12 @@ doc: Complex kinetic energy integrals in |AO| basis set
 size: (2,ao_basis.ao_num,ao_basis.ao_num)
 interface: ezfio
 
+[ao_integrals_kinetic_kpts]
+type: double precision
+doc: Complex kinetic energy integrals in |AO| basis set
+size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
+interface: ezfio
+
 [io_ao_integrals_kinetic]
 type: Disk_access
 doc: Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ]
@@ -48,6 +60,12 @@ doc: Complex pseudopotential integrals in |AO| basis set
 size: (2,ao_basis.ao_num,ao_basis.ao_num)
 interface: ezfio
 
+[ao_integrals_pseudo_kpts]
+type: double precision
+doc: Complex pseudopotential integrals in |AO| basis set
+size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
+interface: ezfio
+
 [io_ao_integrals_pseudo]
 type: Disk_access
 doc: Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ]
@@ -67,6 +85,12 @@ doc: Complex overlap integrals in |AO| basis set
 size: (2,ao_basis.ao_num,ao_basis.ao_num)
 interface: ezfio
 
+[ao_integrals_overlap_kpts]
+type: double precision
+doc: Complex overlap integrals in |AO| basis set
+size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num)
+interface: ezfio
+
 [io_ao_integrals_overlap]
 type: Disk_access
 doc: Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ]
@@ -86,6 +110,12 @@ doc: Complex combined integrals in |AO| basis set
 size: (2,ao_basis.ao_num,ao_basis.ao_num) 
 interface: ezfio
 
+[ao_one_e_integrals_kpts]
+type: double precision
+doc: Complex combined integrals in |AO| basis set
+size: (2,ao_basis.ao_num_per_kpt,ao_basis.ao_num_per_kpt,nuclei.kpt_num) 
+interface: ezfio
+
 [io_ao_one_e_integrals]
 type: Disk_access
 doc: Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]

src/ao_one_e_ints/ao_one_e_ints.irp.f

@@ -82,3 +82,33 @@ END_PROVIDER
   ENDIF
 END_PROVIDER
 
+ BEGIN_PROVIDER [ complex*16, ao_one_e_integrals_kpts,(ao_num_per_kpt,ao_num_per_kpt,kpt_num)]
+&BEGIN_PROVIDER [ double precision, ao_one_e_integrals_diag_kpts,(ao_num_per_kpt,kpt_num)]
+  implicit none
+  integer :: j,k
+  BEGIN_DOC
+ ! One-electron Hamiltonian in the |AO| basis.
+  END_DOC
+  
+  if (read_ao_one_e_integrals) then
+     call ezfio_get_ao_one_e_ints_ao_one_e_integrals_kpts(ao_one_e_integrals_kpts)
+  else
+        ao_one_e_integrals_kpts = ao_integrals_n_e_kpts + ao_kinetic_integrals_kpts
+
+        if (do_pseudo) then
+              ao_one_e_integrals_kpts += ao_pseudo_integrals_kpts
+        endif
+  endif
+
+  do k = 1, kpt_num
+    do j = 1, ao_num_per_kpt
+      ao_one_e_integrals_diag_kpts(j,k) = dble(ao_one_e_integrals_kpts(j,j,k))
+    enddo
+  enddo
+
+  if (write_ao_one_e_integrals) then
+       call ezfio_set_ao_one_e_ints_ao_one_e_integrals_kpts(ao_one_e_integrals_kpts)
+       print *,  'AO one-e integrals written to disk'
+  endif
+END_PROVIDER
+

src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f

@@ -1,4 +1,4 @@
-
+!todo: add kpts
 BEGIN_PROVIDER [ complex*16, ao_cart_to_sphe_coef_complex, (ao_num,ao_cart_to_sphe_num) ]
  implicit none
  BEGIN_DOC

src/ao_one_e_ints/ao_overlap.irp.f

@@ -104,6 +104,23 @@ BEGIN_PROVIDER [ complex*16, ao_overlap_complex, (ao_num, ao_num) ]
   endif
 END_PROVIDER
 
+BEGIN_PROVIDER [ complex*16, ao_overlap_kpts, (ao_num_per_kpt, ao_num_per_kpt, kpt_num) ]
+  implicit none
+  BEGIN_DOC
+  ! Overlap for complex AOs
+  END_DOC
+  if (read_ao_integrals_overlap) then
+    call ezfio_get_ao_one_e_ints_ao_integrals_overlap_kpts(ao_overlap_kpts)
+    print *,  'AO overlap integrals read from disk'
+  else
+    print*,'complex AO overlap ints must be provided',irp_here
+  endif
+  if (write_ao_integrals_overlap) then
+     call ezfio_set_ao_one_e_ints_ao_integrals_overlap_kpts(ao_overlap_kpts)
+     print *,  'AO overlap integrals written to disk'
+  endif
+END_PROVIDER
+
 
 
 
@@ -123,9 +140,14 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num,ao_num) ]
   integer :: power_A(3), power_B(3)
   double precision :: lower_exp_val, dx
   if (is_complex) then
-    do j=1,ao_num
-      do i= 1,ao_num
-        ao_overlap_abs(i,j)= cdabs(ao_overlap_complex(i,j))
+    ao_overlap_abs = 0.d0
+    integer :: k, ishift
+    do k=1,kpt_num
+      ishift = (k-1)*ao_num_per_kpt
+      do j=1,ao_num_per_kpt
+        do i= 1,ao_num_per_kpt
+          ao_overlap_abs(ishift+i,ishift+j)= cdabs(ao_overlap_kpts(i,j,k))
+        enddo
       enddo
     enddo
   else

src/ao_one_e_ints/kin_ao_ints.irp.f

@@ -191,3 +191,24 @@ BEGIN_PROVIDER [complex*16, ao_kinetic_integrals_complex, (ao_num,ao_num)]
     print *,  'AO kinetic integrals written to disk'
   endif
 END_PROVIDER
+
+BEGIN_PROVIDER [complex*16, ao_kinetic_integrals_kpts, (ao_num_per_kpt,ao_num_per_kpt,kpt_num)]
+  implicit none
+  BEGIN_DOC
+  ! Kinetic energy integrals in the |AO| basis.
+  !
+  ! $\langle \chi_i |\hat{T}| \chi_j \rangle$
+  !
+  END_DOC
+  if (read_ao_integrals_kinetic) then
+    call ezfio_get_ao_one_e_ints_ao_integrals_kinetic_kpts(ao_kinetic_integrals_kpts)
+    print *,  'AO kinetic integrals read from disk'
+  else
+    print *,  irp_here, ': Not yet implemented'
+    stop -1
+  endif
+  if (write_ao_integrals_kinetic) then
+    call ezfio_set_ao_one_e_ints_ao_integrals_kinetic_kpts(ao_kinetic_integrals_kpts)
+    print *,  'AO kinetic integrals written to disk'
+  endif
+END_PROVIDER

src/ao_one_e_ints/pot_ao_ints.irp.f

@@ -120,6 +120,21 @@ BEGIN_PROVIDER [complex*16, ao_integrals_n_e_complex, (ao_num,ao_num)]
   endif
 END_PROVIDER
 
+BEGIN_PROVIDER [complex*16, ao_integrals_n_e_kpts, (ao_num_per_kpt,ao_num_per_kpt,kpt_num)]
+  implicit none
+  BEGIN_DOC
+  !  Nucleus-electron interaction, in the |AO| basis set.
+  !
+  !  :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
+  END_DOC
+  if (read_ao_integrals_n_e) then
+    call ezfio_get_ao_one_e_ints_ao_integrals_n_e_kpts(ao_integrals_n_e_kpts)
+    print *,  'AO N-e integrals read from disk'
+  else
+   print *,  irp_here, ': Not yet implemented'
+  endif
+END_PROVIDER
+
 BEGIN_PROVIDER [ double precision, ao_integrals_n_e_per_atom, (ao_num,ao_num,nucl_num)]
   BEGIN_DOC
 ! Nucleus-electron interaction in the |AO| basis set, per atom A.

src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f

@@ -62,6 +62,24 @@ BEGIN_PROVIDER [ complex*16, ao_pseudo_integrals_complex, (ao_num, ao_num) ]
   endif
 END_PROVIDER
 
+BEGIN_PROVIDER [ complex*16, ao_pseudo_integrals_kpts, (ao_num_per_kpt, ao_num_per_kpt, kpt_num) ]
+  implicit none
+  BEGIN_DOC
+  ! Overlap for complex AOs
+  END_DOC
+  if (read_ao_integrals_pseudo) then
+     call ezfio_get_ao_one_e_ints_ao_integrals_pseudo_kpts(ao_pseudo_integrals_kpts)
+     print *,  'AO pseudo_integrals integrals read from disk'
+  else
+    print*,irp_here,'not implemented'
+    stop -1
+  endif
+  if (write_ao_integrals_pseudo) then
+     call ezfio_set_ao_one_e_ints_ao_integrals_pseudo_kpts(ao_pseudo_integrals_kpts)
+     print *,  'AO pseudo_integrals integrals written to disk'
+  endif
+END_PROVIDER
+
 BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
   implicit none
   BEGIN_DOC