modifications for kpts

{ao,mo}_num_per_kpt were being set as floats in python
now imported explicitly as ints
no default (could maybe fix with // ?)

src/ao_basis/EZFIO.cfg

@@ -69,7 +69,6 @@ default: true
 
 [ao_num_per_kpt]
 type: integer
-doc: Number of |AOs| per kpt
+doc: Max number of |AOs| per kpt
-default: =(ao_basis.ao_num/nuclei.kpt_num)
+interface: ezfio, provider
-interface: ezfio
 

src/ao_basis/aos_cplx.irp.f

@@ -1,7 +1,7 @@
-BEGIN_PROVIDER [ integer, ao_num_per_kpt ]
+!BEGIN_PROVIDER [ integer, ao_num_per_kpt ]
- implicit none
+! implicit none
- BEGIN_DOC
+! BEGIN_DOC
- ! number of aos per kpt.
+! ! number of aos per kpt.
- END_DOC
+! END_DOC
- ao_num_per_kpt = ao_num/kpt_num
+! ao_num_per_kpt = ao_num/kpt_num
-END_PROVIDER
+!END_PROVIDER

src/determinants/density_matrix_cplx.irp.f

@@ -441,8 +441,8 @@ END_PROVIDER
       !$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,&
       !$OMP  tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2,ih1,ip1,kh1,kp1,kk,&
       !$OMP  tmp_det_kpts,k_shft,ii)&
-      !$OMP SHARED(psi_det,psi_coef_complex,N_int,N_states,elec_alpha_num_kpts,  &
+      !$OMP SHARED(psi_det,psi_coef_complex,N_int,N_states,  &
-      !$OMP  elec_beta_num_kpts,one_e_dm_mo_alpha_kpts,one_e_dm_mo_beta_kpts,N_det,&
+      !$OMP  one_e_dm_mo_alpha_kpts,one_e_dm_mo_beta_kpts,N_det,&
       !$OMP  mo_num_per_kpt,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,&
       !$OMP  psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,&
       !$OMP  psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,&

src/mo_basis/EZFIO.cfg

@@ -52,6 +52,5 @@ interface: ezfio
 [mo_num_per_kpt]
 type: integer
 doc: Number of |MOs| per kpt
-default: =(mo_basis.mo_num/nuclei.kpt_num)
 interface: ezfio
 

src/mo_basis/mos.irp.f

@@ -39,6 +39,47 @@ BEGIN_PROVIDER [ integer, mo_num ]
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ integer, mo_num_per_kpt ]
+  implicit none
+  BEGIN_DOC
+  ! Number of MOs per kpt
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  if (mpi_master) then
+    call ezfio_has_mo_basis_mo_num_per_kpt(has)
+  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( has, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr)
+    if (ierr /= MPI_SUCCESS) then
+      stop 'Unable to read mo_num_per_kpt with MPI'
+    endif
+  IRP_ENDIF
+  if (.not.has) then
+    mo_num_per_kpt = ao_ortho_canonical_num_per_kpt_max
+  else
+    if (mpi_master) then
+      call ezfio_get_mo_basis_mo_num_per_kpt(mo_num_per_kpt)
+    endif
+    IRP_IF MPI
+      call MPI_BCAST( mo_num_per_kpt, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
+      if (ierr /= MPI_SUCCESS) then
+        stop 'Unable to read mo_num_per_kpt with MPI'
+      endif
+    IRP_ENDIF
+  endif
+  call write_int(6,mo_num_per_kpt,'mo_num_per_kpt')
+  ASSERT (mo_num_per_kpt > 0)
+
+END_PROVIDER
+
 
 BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_num) ]
   implicit none

src/mo_basis/mos_cplx.irp.f

@@ -1,10 +1,10 @@
-BEGIN_PROVIDER [ integer, mo_num_per_kpt ]
+!BEGIN_PROVIDER [ integer, mo_num_per_kpt ]
- implicit none
+! implicit none
- BEGIN_DOC
+! BEGIN_DOC
- ! number of mos per kpt.
+! ! number of mos per kpt.
- END_DOC
+! END_DOC
- mo_num_per_kpt = mo_num/kpt_num
+! mo_num_per_kpt = mo_num/kpt_num
-END_PROVIDER
+!END_PROVIDER
 
 BEGIN_PROVIDER [ complex*16, mo_coef_complex, (ao_num,mo_num) ]
   implicit none

src/utils_complex/create_ezfio_complex_3idx.py

@@ -34,6 +34,8 @@ def convert_kpts(filename,qph5path):
     # need to change if we want to truncate orbital space within pyscf
     ezfio.set_ao_basis_ao_num(ao_num)
     ezfio.set_mo_basis_mo_num(mo_num)
+    ezfio.set_ao_basis_ao_num_per_kpt(ao_num//kpt_num)
+    ezfio.set_mo_basis_mo_num_per_kpt(mo_num//kpt_num)
     ezfio.electrons_elec_alpha_num = elec_alpha_num
     ezfio.electrons_elec_beta_num  = elec_beta_num