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added rotate mos
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@ -16,6 +16,6 @@
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# export OMP_NUM_THREADS=16
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# Name of the network interface to be chosen
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# export QP_NIC=ib0
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export QP_NIC=lo
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@ -466,35 +466,17 @@ END_PROVIDER
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BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
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&BEGIN_PROVIDER [ integer, n_core_inact_act_orb ]
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implicit none
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BEGIN_DOC
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! Reunion of the core, inactive and active bitmasks
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END_DOC
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integer :: i,j
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n_core_inact_act_orb = 0
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do i = 1, N_int
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reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1))
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reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1))
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n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
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reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1))
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reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, list_core_inact_act, (n_core_inact_act_orb)]
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&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_num)]
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implicit none
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integer :: occ_inact(N_int*bit_kind_size)
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integer :: itest,i
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occ_inact = 0
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call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int)
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list_inact_reverse = 0
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do i = 1, n_core_inact_act_orb
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list_core_inact_act(i) = occ_inact(i)
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list_core_inact_act_reverse(occ_inact(i)) = i
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
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@ -563,8 +545,8 @@ END_PROVIDER
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END_DOC
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integer :: i,j
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do i = 1, N_int
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reunion_of_cas_inact_bitmask(i,1) = ior(cas_bitmask(i,1,1),inact_bitmask(i,1))
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reunion_of_cas_inact_bitmask(i,2) = ior(cas_bitmask(i,2,1),inact_bitmask(i,2))
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reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1))
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reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2))
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enddo
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END_PROVIDER
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@ -194,3 +194,53 @@ END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_inact_act ]
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implicit none
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n_inact_act = (n_inact_orb+n_act_orb)
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END_PROVIDER
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BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act)]
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integer :: i,itmp
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itmp = 0
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do i = 1, n_inact_orb
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itmp += 1
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list_inact_act(itmp) = list_inact(i)
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enddo
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do i = 1, n_act_orb
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itmp += 1
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list_inact_act(itmp) = list_act(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
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implicit none
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n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb)
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END_PROVIDER
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BEGIN_PROVIDER [integer, list_core_inact_act, (n_core_inact_act_orb)]
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&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (n_core_inact_act_orb)]
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integer :: i,itmp
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itmp = 0
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do i = 1, n_core_orb
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itmp += 1
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list_core_inact_act(itmp) = list_core(i)
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enddo
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do i = 1, n_inact_orb
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itmp += 1
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list_core_inact_act(itmp) = list_inact(i)
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enddo
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do i = 1, n_act_orb
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itmp += 1
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list_core_inact_act(itmp) = list_act(i)
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enddo
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integer :: occ_inact(N_int*bit_kind_size)
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occ_inact = 0
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call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int)
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list_inact_reverse = 0
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do i = 1, n_core_inact_act_orb
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list_core_inact_act_reverse(occ_inact(i)) = i
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enddo
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END_PROVIDER
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@ -27,7 +27,7 @@ subroutine routine
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do i = 1, N_det
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print *, 'Determinant ', i
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call debug_det(psi_det(1,1,i),N_int)
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print '(4E20.12,X)', dabs(psi_coef(i,k), k=1,N_states)
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print '(4E20.12,X)', (psi_coef(i,k), k=1,N_states)
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print *, ''
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print *, ''
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enddo
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18
src/tools/rotate_mos.irp.f
Normal file
18
src/tools/rotate_mos.irp.f
Normal file
@ -0,0 +1,18 @@
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program rotate_mos
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implicit none
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integer :: iorb,jorb
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read(5,*)iorb,jorb
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double precision, allocatable :: mo_coef_tmp(:,:)
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allocate(mo_coef_tmp(ao_num,mo_num))
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mo_coef_tmp = mo_coef
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integer :: i,j
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double precision :: dsqrt2_inv
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dsqrt2_inv = 1.d0/dsqrt(2.d0)
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do i = 1, ao_num
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mo_coef(i,iorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) + mo_coef_tmp(i,jorb) )
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mo_coef(i,jorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) - mo_coef_tmp(i,jorb) )
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enddo
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touch mo_coef
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call save_mos
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end
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