scf kpts

src/mo_basis/EZFIO.cfg

@@ -15,6 +15,12 @@ doc: Complex MO coefficient of the i-th |AO| on the j-th |MO|
 interface: ezfio
 size: (2,ao_basis.ao_num,mo_basis.mo_num)
 
+[mo_coef_kpts]
+type: double precision
+doc: Complex MO coefficient of the i-th |AO| on the j-th |MO|
+interface: ezfio
+size: (2,ao_basis.ao_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
+
 [mo_label]
 type: character*(64)
 doc: Label characterizing the MOS (Local, Canonical, Natural, *etc*)
@@ -26,6 +32,12 @@ doc: |MO| occupation numbers
 interface: ezfio
 size: (mo_basis.mo_num)
 
+[mo_occ_kpts]
+type: double precision
+doc: |MO| occupation numbers
+interface: ezfio
+size: (mo_basis.mo_num_per_kpt,nuclei.kpt_num)
+
 [mo_class]
 type: MO_class
 doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`

src/mo_basis/utils.irp.f

@@ -1,8 +1,8 @@
 subroutine save_mos
   implicit none
   double precision, allocatable  :: buffer(:,:)
-  complex*16, allocatable        :: buffer_c(:,:)
+  complex*16, allocatable        :: buffer_c(:,:),buffer_k(:,:,:)
-  integer                        :: i,j
+  integer                        :: i,j,k
   !TODO: change this for periodic?
   !      save real/imag parts of mo_coef_complex
   !      otherwise need to make sure mo_coef and mo_coef_imag
@@ -13,14 +13,18 @@ subroutine save_mos
   call ezfio_set_mo_basis_ao_md5(ao_md5)
   if (is_complex) then
     allocate ( buffer_c(ao_num,mo_num))
-    buffer_c = (0.d0,0.d0)
+    allocate ( buffer_k(ao_num_per_kpt,mo_num_per_kpt,kpt_num))
-    do j = 1, mo_num
+    buffer_k = (0.d0,0.d0)
-      do i = 1, ao_num
+    do k=1,kpt_num
-        buffer_c(i,j) = mo_coef_complex(i,j)
+      do j = 1, mo_num_per_kpt
+        do i = 1, ao_num_per_kpt
+          buffer_k(i,j,k) = mo_coef_kpts(i,j,k)
+        enddo
       enddo
     enddo
-    call ezfio_set_mo_basis_mo_coef_complex(buffer_c)
+    call ezfio_set_mo_basis_mo_coef_kpts(buffer_k)
-    deallocate (buffer_c)
+    deallocate (buffer_k)
+    call ezfio_set_mo_basis_mo_occ_kpts(mo_occ_kpts)
   else
     allocate ( buffer(ao_num,mo_num) )
     buffer = 0.d0
@@ -31,8 +35,8 @@ subroutine save_mos
     enddo
     call ezfio_set_mo_basis_mo_coef(buffer)
     deallocate (buffer)
+    call ezfio_set_mo_basis_mo_occ(mo_occ)
   endif
-  call ezfio_set_mo_basis_mo_occ(mo_occ)
   call ezfio_set_mo_basis_mo_class(mo_class)
 
 end

src/mo_one_e_ints/EZFIO.cfg

@@ -10,6 +10,12 @@ doc: Complex nucleus-electron integrals in |MO| basis set
 size: (2,mo_basis.mo_num,mo_basis.mo_num)
 interface: ezfio
 
+[mo_integrals_e_n_kpts]
+type: double precision
+doc: Complex nucleus-electron integrals in |MO| basis set
+size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
+interface: ezfio
+
 [io_mo_integrals_e_n]
 type: Disk_access
 doc: Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
@@ -29,6 +35,12 @@ doc: Complex kinetic energy integrals in |MO| basis set
 size: (2,mo_basis.mo_num,mo_basis.mo_num)
 interface: ezfio
 
+[mo_integrals_kinetic_kpts]
+type: double precision
+doc: Complex kinetic energy integrals in |MO| basis set
+size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
+interface: ezfio
+
 [io_mo_integrals_kinetic]
 type: Disk_access
 doc: Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ]
@@ -48,6 +60,12 @@ doc: Complex pseudopotential integrals in |MO| basis set
 size: (2,mo_basis.mo_num,mo_basis.mo_num)
 interface: ezfio
 
+[mo_integrals_pseudo_kpts]
+type: double precision
+doc: Complex pseudopotential integrals in |MO| basis set
+size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
+interface: ezfio
+
 [io_mo_integrals_pseudo]
 type: Disk_access
 doc: Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ]
@@ -67,6 +85,12 @@ doc: Complex one-electron integrals in |MO| basis set
 size: (2,mo_basis.mo_num,mo_basis.mo_num)
 interface: ezfio
 
+[mo_one_e_integrals_kpts]
+type: double precision
+doc: Complex one-electron integrals in |MO| basis set
+size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
+interface: ezfio
+
 [io_mo_one_e_integrals]
 type: Disk_access
 doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]

src/mo_one_e_ints/kin_mo_ints_cplx.irp.f

@@ -25,3 +25,36 @@ BEGIN_PROVIDER [complex*16, mo_kinetic_integrals_complex, (mo_num,mo_num)]
 
 END_PROVIDER
 
+!============================================!
+!                                            !
+!                    kpts                    !
+!                                            !
+!============================================!
+
+BEGIN_PROVIDER [complex*16, mo_kinetic_integrals_kpts, (mo_num_per_kpt,mo_num_per_kpt,kpt_num)]
+  implicit none
+  BEGIN_DOC
+  !  Kinetic energy integrals in the MO basis
+  END_DOC
+  integer :: i,j
+
+  print *, 'Providing MO kinetic integrals'
+  if (read_mo_integrals_kinetic) then
+    call ezfio_get_mo_one_e_ints_mo_integrals_kinetic_kpts(mo_kinetic_integrals_kpts)
+    print *,  'MO kinetic integrals read from disk'
+  else
+  print *, 'Providing MO kinetic integrals from AO kinetic integrals'
+    call ao_to_mo_kpts(                                            &
+        ao_kinetic_integrals_kpts,                                 &
+        size(ao_kinetic_integrals_kpts,1),                         &
+        mo_kinetic_integrals_kpts,                                 &
+        size(mo_kinetic_integrals_kpts,1)                          &
+        )
+  endif
+  if (write_mo_integrals_kinetic) then
+    call ezfio_set_mo_one_e_ints_mo_integrals_kinetic_kpts(mo_kinetic_integrals_kpts)
+    print *,  'MO kinetic integrals written to disk'
+  endif
+
+END_PROVIDER
+

src/mo_one_e_ints/mo_one_e_ints_cplx.irp.f

@@ -26,3 +26,36 @@ BEGIN_PROVIDER [ complex*16, mo_one_e_integrals_complex,(mo_num,mo_num)]
 
 END_PROVIDER
 
+!============================================!
+!                                            !
+!                    kpts                    !
+!                                            !
+!============================================!
+
+BEGIN_PROVIDER [ complex*16, mo_one_e_integrals_kpts,(mo_num_per_kpt,mo_num_per_kpt,kpt_num)]
+  implicit none
+  integer                        :: i,j,n,l
+  BEGIN_DOC
+  ! array of the one-electron Hamiltonian on the |MO| basis :
+  ! sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed)
+  END_DOC
+  print*,'Providing the one-electron integrals'
+
+  IF (read_mo_one_e_integrals) THEN
+    call ezfio_get_mo_one_e_ints_mo_one_e_integrals_kpts(mo_one_e_integrals_kpts)
+  ELSE
+    mo_one_e_integrals_kpts  = mo_integrals_n_e_kpts + mo_kinetic_integrals_kpts
+
+    IF (do_pseudo) THEN
+      mo_one_e_integrals_kpts  += mo_pseudo_integrals_kpts
+    ENDIF
+
+  ENDIF
+
+  IF (write_mo_one_e_integrals) THEN
+    call ezfio_set_mo_one_e_ints_mo_one_e_integrals_kpts(mo_one_e_integrals_kpts)
+    print *,  'MO one-e integrals written to disk'
+  ENDIF
+  print*,'Provided the one-electron integrals'
+
+END_PROVIDER

src/mo_one_e_ints/pot_mo_ints_cplx.irp.f

@@ -25,4 +25,35 @@ BEGIN_PROVIDER [complex*16, mo_integrals_n_e_complex, (mo_num,mo_num)]
 
 END_PROVIDER
 
+!============================================!
+!                                            !
+!                    kpts                    !
+!                                            !
+!============================================!
 
+BEGIN_PROVIDER [complex*16, mo_integrals_n_e_kpts, (mo_num_per_kpt,mo_num_per_kpt,kpt_num)]
+  implicit none
+  BEGIN_DOC
+  !  Kinetic energy integrals in the MO basis
+  END_DOC
+  integer :: i,j
+  
+  print *, 'Providing MO N-e integrals'
+  if (read_mo_integrals_e_n) then
+    call ezfio_get_mo_one_e_ints_mo_integrals_e_n_kpts(mo_integrals_n_e_kpts)
+    print *,  'MO N-e integrals read from disk'
+  else
+  print *, 'Providing MO N-e integrals from AO N-e integrals'
+    call ao_to_mo_kpts(                                            &
+        ao_integrals_n_e_kpts,                                 &
+        size(ao_integrals_n_e_kpts,1),                         &
+        mo_integrals_n_e_kpts,                                 &
+        size(mo_integrals_n_e_kpts,1)                          &
+        )
+  endif
+  if (write_mo_integrals_e_n) then
+    call ezfio_set_mo_one_e_ints_mo_integrals_e_n_kpts(mo_integrals_n_e_kpts)
+    print *,  'MO N-e integrals written to disk'
+  endif
+
+END_PROVIDER

src/mo_one_e_ints/pot_mo_pseudo_ints_cplx.irp.f

@@ -25,4 +25,35 @@ BEGIN_PROVIDER [complex*16, mo_pseudo_integrals_complex, (mo_num,mo_num)]
 
 END_PROVIDER
 
+!============================================!
+!                                            !
+!                    kpts                    !
+!                                            !
+!============================================!
 
+BEGIN_PROVIDER [complex*16, mo_pseudo_integrals_kpts, (mo_num_per_kpt,mo_num_per_kpt,kpt_num)]
+  implicit none
+  BEGIN_DOC
+  ! Pseudopotential integrals in |MO| basis
+  END_DOC
+  integer :: i,j
+
+  if (read_mo_integrals_pseudo) then
+    call ezfio_get_mo_one_e_ints_mo_integrals_pseudo_kpts(mo_pseudo_integrals_kpts)
+    print *,  'MO pseudopotential integrals read from disk'
+  else if (do_pseudo) then
+    call ao_to_mo_kpts(                                            &
+        ao_pseudo_integrals_kpts,                                 &
+        size(ao_pseudo_integrals_kpts,1),                         &
+        mo_pseudo_integrals_kpts,                                 &
+        size(mo_pseudo_integrals_kpts,1)                          &
+        )
+  else
+    mo_pseudo_integrals_kpts = (0.d0,0.d0)
+  endif
+  if (write_mo_integrals_pseudo) then
+    call ezfio_set_mo_one_e_ints_mo_integrals_pseudo_kpts(mo_pseudo_integrals_kpts)
+    print *,  'MO pseudopotential integrals written to disk'
+  endif
+
+END_PROVIDER

src/scf_utils/fock_matrix_cplx.irp.f

@@ -543,7 +543,7 @@ END_PROVIDER
  
   ao_two_e_integral_alpha_kpts = (0.d0,0.d0)
   ao_two_e_integral_beta_kpts  = (0.d0,0.d0)
-  PROVIDE ao_two_e_integrals_in_map
+  PROVIDE ao_two_e_integrals_in_map scf_density_matrix_ao_alpha_kpts scf_density_matrix_ao_beta_kpts
  
   integer(omp_lock_kind) :: lck(ao_num)
   integer(map_size_kind)     :: i8

src/scf_utils/huckel_cplx.irp.f

@@ -84,7 +84,7 @@ subroutine huckel_guess_kpts
   !TOUCH fock_matrix_ao_alpha_complex fock_matrix_ao_beta_kpts
   TOUCH fock_matrix_ao_alpha_kpts fock_matrix_ao_beta_kpts
   mo_coef_kpts = eigenvectors_fock_matrix_mo_kpts
-  SOFT_TOUCH mo_coef_complex
+  SOFT_TOUCH mo_coef_kpts
   call save_mos
   deallocate(A)