| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_energy_matrix_w.F | 70 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fmwork local
106 ALLOCATE (fmwork(2))
107 DO is = 1, SIZE(fmwork)
108 NULLIFY (fmwork(is)%matrix)
109 CALL cp_fm_create(fmwork(is)%matrix, matrix_struct=ao_ao_fmstruct)
117 matrix_s_kp(1, 1)%matrix, sab_nl, fmwork)
119 DO is = 1, SIZE(fmwork)
120 CALL cp_fm_release(fmwork(is)%matrix)
122 DEALLOCATE (fmwork)
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| H A D | qs_energy_utils.F | 94 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fmwork local
130 ALLOCATE (fmwork(2))
131 DO is = 1, SIZE(fmwork)
132 NULLIFY (fmwork(is)%matrix)
133 CALL cp_fm_create(fmwork(is)%matrix, matrix_struct=ao_ao_fmstruct)
141 matrix_s_kp(1, 1)%matrix, sab_nl, fmwork)
143 DO is = 1, SIZE(fmwork)
144 CALL cp_fm_release(fmwork(is)%matrix)
146 DEALLOCATE (fmwork)
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| H A D | qs_scf_diagonalization.F | 362 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fmwork local
395 fmwork => scf_env%scf_work1
436 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1)%matrix)
442 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3)%matrix)
450 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1)%matrix)
452 CALL copy_dbcsr_to_fm(tmpmat, fmwork(2)%matrix)
459 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3)%matrix)
461 CALL copy_dbcsr_to_fm(tmpmat, fmwork(4)%matrix)
556 CALL cp_fm_cleanup_copy_general(fmwork(1)%matrix, info(indx, 1))
557 CALL cp_fm_cleanup_copy_general(fmwork(3)%matrix, info(indx, 2))
[all …]
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| H A D | kpoint_io.F | 297 SUBROUTINE read_kpoints_restart(denmat, kpoints, fmwork, natom, & argument
302 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fmwork local
341 CPASSERT(ASSOCIATED(fmwork))
342 CPASSERT(ASSOCIATED(fmwork(1)%matrix))
344 CALL read_kpoints_restart_low(denmat, kpoints, fmwork(1)%matrix, para_env, &
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| H A D | qs_condnum.F | 77 TYPE(cp_fm_type), POINTER :: fmsmat, fmwork local
117 CALL cp_fm_create(fmwork, matrix_struct)
125 CALL cp_fm_power(fmsmat, fmwork, -1.0_dp, eps_ev, ndep, eigvals=eigvals)
132 CALL cp_fm_release(fmwork)
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| H A D | minbas_methods.F | 96 fma, fmb, fmwork local
280 CALL cp_fm_create(fmwork, fm_struct_e)
284 CALL cp_fm_power(fm6, fmwork, -0.5_dp, 1.0e-12_dp, ndep)
306 CALL cp_fm_release(fmwork)
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| H A D | kpoint_methods.F | 1001 SUBROUTINE kpoint_density_transform(kpoint, denmat, wtype, tempmat, sab_nl, fmwork) argument
1009 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fmwork local
1076 CPASSERT(SIZE(fmwork) >= nc)
1082 … CALL cp_fm_start_copy_general(kp%wmat(ic, ispin)%matrix, fmwork(ic)%matrix, para_env, info(indx))
1084 … CALL cp_fm_start_copy_general(kp%pmat(ic, ispin)%matrix, fmwork(ic)%matrix, para_env, info(indx))
1090 CALL cp_fm_start_copy_general(fmdummy, fmwork(ic)%matrix, para_env, info(indx))
1102 CALL cp_fm_finish_copy_general(fmwork(ic)%matrix, info(indx))
1107 CALL copy_fm_to_dbcsr(fmwork(1)%matrix, rpmat, keep_sparsity=.TRUE.)
1109 CALL copy_fm_to_dbcsr(fmwork(1)%matrix, rpmat, keep_sparsity=.TRUE.)
1111 CALL copy_fm_to_dbcsr(fmwork(2)%matrix, cpmat, keep_sparsity=.TRUE.)
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| H A D | mao_methods.F | 444 TYPE(cp_fm_type), POINTER :: fmksmat, fmsmat, fmvec, fmwork local
455 CALL cp_fm_create(fmwork, matrix_struct)
468 CALL cp_fm_geeig(fmksmat, fmsmat, fmvec, eigenvalues, fmwork)
482 CALL cp_fm_release(fmwork)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_energy_matrix_w.F | 70 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fmwork local
106 ALLOCATE (fmwork(2))
107 DO is = 1, SIZE(fmwork)
108 NULLIFY (fmwork(is)%matrix)
109 CALL cp_fm_create(fmwork(is)%matrix, matrix_struct=ao_ao_fmstruct)
117 matrix_s_kp(1, 1)%matrix, sab_nl, fmwork)
119 DO is = 1, SIZE(fmwork)
120 CALL cp_fm_release(fmwork(is)%matrix)
122 DEALLOCATE (fmwork)
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| H A D | qs_energy_utils.F | 94 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fmwork local
130 ALLOCATE (fmwork(2))
131 DO is = 1, SIZE(fmwork)
132 NULLIFY (fmwork(is)%matrix)
133 CALL cp_fm_create(fmwork(is)%matrix, matrix_struct=ao_ao_fmstruct)
141 matrix_s_kp(1, 1)%matrix, sab_nl, fmwork)
143 DO is = 1, SIZE(fmwork)
144 CALL cp_fm_release(fmwork(is)%matrix)
146 DEALLOCATE (fmwork)
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| H A D | qs_scf_diagonalization.F | 353 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fmwork local
386 fmwork => scf_env%scf_work1
427 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1)%matrix)
433 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3)%matrix)
441 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1)%matrix)
443 CALL copy_dbcsr_to_fm(tmpmat, fmwork(2)%matrix)
450 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3)%matrix)
452 CALL copy_dbcsr_to_fm(tmpmat, fmwork(4)%matrix)
547 CALL cp_fm_cleanup_copy_general(fmwork(1)%matrix, info(indx, 1))
548 CALL cp_fm_cleanup_copy_general(fmwork(3)%matrix, info(indx, 2))
[all …]
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| H A D | kpoint_io.F | 297 SUBROUTINE read_kpoints_restart(denmat, kpoints, fmwork, natom, & argument
302 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fmwork local
341 CPASSERT(ASSOCIATED(fmwork))
342 CPASSERT(ASSOCIATED(fmwork(1)%matrix))
344 CALL read_kpoints_restart_low(denmat, kpoints, fmwork(1)%matrix, para_env, &
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| H A D | qs_condnum.F | 77 TYPE(cp_fm_type), POINTER :: fmsmat, fmwork local
117 CALL cp_fm_create(fmwork, matrix_struct)
125 CALL cp_fm_power(fmsmat, fmwork, -1.0_dp, eps_ev, ndep, eigvals=eigvals)
132 CALL cp_fm_release(fmwork)
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| H A D | minbas_methods.F | 96 fma, fmb, fmwork local
280 CALL cp_fm_create(fmwork, fm_struct_e)
284 CALL cp_fm_power(fm6, fmwork, -0.5_dp, 1.0e-12_dp, ndep)
306 CALL cp_fm_release(fmwork)
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| H A D | kpoint_methods.F | 1001 SUBROUTINE kpoint_density_transform(kpoint, denmat, wtype, tempmat, sab_nl, fmwork) argument
1009 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fmwork local
1076 CPASSERT(SIZE(fmwork) >= nc)
1082 … CALL cp_fm_start_copy_general(kp%wmat(ic, ispin)%matrix, fmwork(ic)%matrix, para_env, info(indx))
1084 … CALL cp_fm_start_copy_general(kp%pmat(ic, ispin)%matrix, fmwork(ic)%matrix, para_env, info(indx))
1090 CALL cp_fm_start_copy_general(fmdummy, fmwork(ic)%matrix, para_env, info(indx))
1102 CALL cp_fm_finish_copy_general(fmwork(ic)%matrix, info(indx))
1107 CALL copy_fm_to_dbcsr(fmwork(1)%matrix, rpmat, keep_sparsity=.TRUE.)
1109 CALL copy_fm_to_dbcsr(fmwork(1)%matrix, rpmat, keep_sparsity=.TRUE.)
1111 CALL copy_fm_to_dbcsr(fmwork(2)%matrix, cpmat, keep_sparsity=.TRUE.)
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| H A D | mao_methods.F | 444 TYPE(cp_fm_type), POINTER :: fmksmat, fmsmat, fmvec, fmwork local
455 CALL cp_fm_create(fmwork, matrix_struct)
468 CALL cp_fm_geeig(fmksmat, fmsmat, fmvec, eigenvalues, fmwork)
482 CALL cp_fm_release(fmwork)
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