| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/ |
| H A D | wfn1_guess_movecs.F | 24 character*256 :: movecs_in
44 nfilename = len(trim(wfn1_param%movecs_in))
45 if (wfn1_param%movecs_in(nfilename-5:nfilename)=="movecs") then
46 movecs_in = wfn1_param%movecs_in
47 covecs_in = wfn1_param%movecs_in(1:nfilename-6)//"covecs"
49 write(luout,*)'movecs_in = ',trim(wfn1_param%movecs_in)
55 status = movecs_read_header(movecs_in, title_vecs, bas_vecs,
60 if (.not.movecs_read(movecs_in, 1, occ, eval,
66 if (.not.movecs_read(movecs_in, 2, occ, eval,
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/ |
| H A D | wfn1_guess_movecs.F | 24 character*256 :: movecs_in
44 nfilename = len(trim(wfn1_param%movecs_in))
45 if (wfn1_param%movecs_in(nfilename-5:nfilename)=="movecs") then
46 movecs_in = wfn1_param%movecs_in
47 covecs_in = wfn1_param%movecs_in(1:nfilename-6)//"covecs"
49 write(luout,*)'movecs_in = ',trim(wfn1_param%movecs_in)
55 status = movecs_read_header(movecs_in, title_vecs, bas_vecs,
60 if (.not.movecs_read(movecs_in, 1, occ, eval,
66 if (.not.movecs_read(movecs_in, 2, occ, eval,
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/cphf/ |
| H A D | mjdtest.F | 17 character*255 movecs_in, movecs_out
33 call mjd_get_db_handles( rtdb, geom, basis, movecs_in,
38 call cphf_poliz(rtdb, geom, basis, movecs_in )
44 subroutine mjd_get_db_handles( rtdb, geom, basis, movecs_in, argument
55 character*(*) movecs_in, movecs_out
66 $ movecs_in)) movecs_in = 'movecs'
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cphf/ |
| H A D | mjdtest.F | 17 character*255 movecs_in, movecs_out
33 call mjd_get_db_handles( rtdb, geom, basis, movecs_in,
38 call cphf_poliz(rtdb, geom, basis, movecs_in )
44 subroutine mjd_get_db_handles( rtdb, geom, basis, movecs_in, argument
55 character*(*) movecs_in, movecs_out
66 $ movecs_in)) movecs_in = 'movecs'
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
| H A D | scf_get_info.F | 104 if (.not. rtdb_cget(rtdb, tag, 1, movecs_in))
105 $ movecs_in = 'atomic'
114 if (movecs_in.eq.'atomic' .or. movecs_in.eq.'hcore' .or.
115 $ movecs_in.eq.'project' .or. movecs_in.eq.'fragment'.or.
116 $ movecs_in.eq.'molden'
117 $ .or.movecs_in.eq.'rotate') then
120 movecs_out = movecs_in
127 if (movecs_in.eq.'atomic' .or. movecs_in.eq.'hcore' .or.
128 $ movecs_in.eq.'project' .or. movecs_in.eq.'fragment'.or.
129 $ movecs_in.eq.'molden'
[all …]
|
| H A D | scf_vec_guess.F | 47 character*255 movecs_in, movecs_out, title, trans
169 if (movecs_in .eq. 'hcore' .or. movecs_in .eq. 'atomic') then
178 if (movecs_in .eq. 'atomic') then
214 else if (movecs_in .eq. 'project') then
244 else if (movecs_in .eq. 'rotate') then
250 else if (movecs_in .eq. 'fragment') then
263 else if (movecs_in .eq. 'molden') then
300 if (.not. movecs_read(movecs_in, 1,
377 movecs_in = 'atomic'
427 if ((movecs_in.eq.'atomic' .or. movecs_in.eq.'hcore')) then
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
| H A D | scf_get_info.F | 104 if (.not. rtdb_cget(rtdb, tag, 1, movecs_in))
105 $ movecs_in = 'atomic'
114 if (movecs_in.eq.'atomic' .or. movecs_in.eq.'hcore' .or.
115 $ movecs_in.eq.'project' .or. movecs_in.eq.'fragment'
116 $ .or.movecs_in.eq.'rotate') then
119 movecs_out = movecs_in
126 if (movecs_in.eq.'atomic' .or. movecs_in.eq.'hcore' .or.
127 $ movecs_in.eq.'project' .or. movecs_in.eq.'fragment'
128 $ .or.movecs_in.eq.'rotate') then
131 call util_file_name_resolve(movecs_in, .false.)
|
| H A D | scf_vec_guess.F | 47 character*255 movecs_in, movecs_out, title, trans
169 if (movecs_in .eq. 'hcore' .or. movecs_in .eq. 'atomic') then
178 if (movecs_in .eq. 'atomic') then
214 else if (movecs_in .eq. 'project') then
244 else if (movecs_in .eq. 'rotate') then
250 else if (movecs_in .eq. 'fragment') then
263 else if (movecs_in .eq. 'molden') then
300 if (.not. movecs_read(movecs_in, 1,
377 movecs_in = 'atomic'
427 if ((movecs_in.eq.'atomic' .or. movecs_in.eq.'hcore')) then
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/moints/ |
| H A D | atwtest.F | 18 character*255 movecs_in, movecs
41 $ movecs_in)) movecs_in = movecs
45 call moint_driver( rtdb, geom, basis, movecs_in )
|
| H A D | direct_mp2.F | 19 character*255 movecs_in
106 $ movecs_in)) call util_file_name
107 $ ('movecs',.false.,.false.,movecs_in)
183 if (.not.rtdb_cget(rtdb,'mp2:input vectors',1,movecs_in)) then
184 if (.not.rtdb_cget(rtdb,'dft:output vectors',1,movecs_in))
185 $ call util_file_name('movecs',.false.,.false.,movecs_in)
188 if (.not.rtdb_cget(rtdb,'mp2:input vectors',1,movecs_in)) then
189 if (.not.rtdb_cget(rtdb,'scf:output vectors',1,movecs_in))
196 if (.not. movecs_read_header(movecs_in, title_vecs,
215 if (.not. movecs_read(movecs_in, 1, dbl_mb(k_occ),
[all …]
|
| H A D | mointdriver.F | 1 subroutine moint_driver( rtdb, geom, basis, movecs_in ) argument
20 character*255 movecs_in
133 if (.not.rtdb_cget(rtdb,'moints:input vectors',1,movecs_in))
135 if (.not.rtdb_cget(rtdb,'scf:output vectors',1,movecs_in))
136 $ call util_file_name('movecs',.false.,.false.,movecs_in)
142 if (.not. movecs_read_header(movecs_in, title_vecs,
151 if (.not. movecs_read(movecs_in, 1, dbl_mb(k_occ),
251 $ vir_lo,vir_hi,movecs_in, noper_core
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/moints/ |
| H A D | atwtest.F | 18 character*255 movecs_in, movecs
41 $ movecs_in)) movecs_in = movecs
45 call moint_driver( rtdb, geom, basis, movecs_in )
|
| H A D | direct_mp2.F | 19 character*255 movecs_in
106 $ movecs_in)) call util_file_name
107 $ ('movecs',.false.,.false.,movecs_in)
183 if (.not.rtdb_cget(rtdb,'mp2:input vectors',1,movecs_in)) then
184 if (.not.rtdb_cget(rtdb,'dft:output vectors',1,movecs_in))
185 $ call util_file_name('movecs',.false.,.false.,movecs_in)
188 if (.not.rtdb_cget(rtdb,'mp2:input vectors',1,movecs_in)) then
189 if (.not.rtdb_cget(rtdb,'scf:output vectors',1,movecs_in))
196 if (.not. movecs_read_header(movecs_in, title_vecs,
215 if (.not. movecs_read(movecs_in, 1, dbl_mb(k_occ),
[all …]
|
| H A D | mointdriver.F | 1 subroutine moint_driver( rtdb, geom, basis, movecs_in ) argument
20 character*255 movecs_in
133 if (.not.rtdb_cget(rtdb,'moints:input vectors',1,movecs_in))
135 if (.not.rtdb_cget(rtdb,'scf:output vectors',1,movecs_in))
136 $ call util_file_name('movecs',.false.,.false.,movecs_in)
142 if (.not. movecs_read_header(movecs_in, title_vecs,
151 if (.not. movecs_read(movecs_in, 1, dbl_mb(k_occ),
251 $ vir_lo,vir_hi,movecs_in, noper_core
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/geninterface/ |
| H A D | geninterface.F | 444 character*256 movecs_in
458 movecs_in = 'atomic'
459 if (.not. rtdb_cput(rtdb, 'dft:input vectors', 1, movecs_in))
494 character*256 movecs_in
506 movecs_in = 'atomic'
507 if (.not. rtdb_cput(rtdb, 'dft:input vectors', 1, movecs_in))
744 character*256 movecs_in local
747 movecs_in = 'atomic'
748 if (.not. rtdb_cput(rtdb, 'dft:input vectors', 1, movecs_in))
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/geninterface/ |
| H A D | geninterface.F | 444 character*256 movecs_in
458 movecs_in = 'atomic'
459 if (.not. rtdb_cput(rtdb, 'dft:input vectors', 1, movecs_in))
494 character*256 movecs_in
506 movecs_in = 'atomic'
507 if (.not. rtdb_cput(rtdb, 'dft:input vectors', 1, movecs_in))
744 character*256 movecs_in local
747 movecs_in = 'atomic'
748 if (.not. rtdb_cput(rtdb, 'dft:input vectors', 1, movecs_in))
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/ |
| H A D | ccsd.F | 20 character*255 movecs_in
75 if (.not. rtdb_cget(rtdb, 'scf:input vectors', 1, movecs_in))
76 $ call util_file_name('movecs', .false.,.false.,movecs_in)
84 Call ccsd_driver( rtdb, geom, basis, movecs_in, oconverged)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/ |
| H A D | ccsd.F | 20 character*255 movecs_in
75 if (.not. rtdb_cget(rtdb, 'scf:input vectors', 1, movecs_in))
76 $ call util_file_name('movecs', .false.,.false.,movecs_in)
84 Call ccsd_driver( rtdb, geom, basis, movecs_in, oconverged)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mp2_grad/ |
| H A D | mp2_grad.F | 19 character*255 movecs_in
131 if (.not. rtdb_cget(rtdb,'dft:input vectors',1,movecs_in))
134 if (.not. rtdb_cget(rtdb,'scf:input vectors',1,movecs_in))
140 call mp2_energy(rtdb, geom, basis, movecs_in, task)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/mp2_grad/ |
| H A D | mp2_grad.F | 19 character*255 movecs_in
131 if (.not. rtdb_cget(rtdb,'dft:input vectors',1,movecs_in))
134 if (.not. rtdb_cget(rtdb,'scf:input vectors',1,movecs_in))
140 call mp2_energy(rtdb, geom, basis, movecs_in, task)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/ |
| H A D | bgj.F | 247 if (.not. rtdb_cget(rtdb, 'dft:input vectors', 1, movecs_in))
258 status = movecs_read_header(movecs_in, title_vecs, basis_vecs,
308 write(6,*)'bgj_get_scf_dens movecs output = ',movecs_in
331 & movecs_read(movecs_in, ispin, dbl_mb(k_occ),
343 write(6,*)'bgj_get_scf_dens movecs output = ',movecs_in
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/util/ |
| H A D | bgj.F | 247 if (.not. rtdb_cget(rtdb, 'dft:input vectors', 1, movecs_in))
258 status = movecs_read_header(movecs_in, title_vecs, basis_vecs,
308 write(6,*)'bgj_get_scf_dens movecs output = ',movecs_in
331 & movecs_read(movecs_in, ispin, dbl_mb(k_occ),
343 write(6,*)'bgj_get_scf_dens movecs output = ',movecs_in
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qmmm/ |
| H A D | qmmm_pes.F | 48 character*255 rst_in, movecs_in, espfile local
154 + 1,movecs_in))
155 + movecs_in = " "
170 if(movecs_in .eq. " ") then
172 movecs_in = prefix
297 write(movecs_perm,22) movecs_in(1:inp_strlen(movecs_in)), ip
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/qmmm/ |
| H A D | qmmm_pes.F | 48 character*255 rst_in, movecs_in, espfile
154 + 1,movecs_in))
155 + movecs_in = " "
170 if(movecs_in .eq. " ") then
172 movecs_in = prefix
297 write(movecs_perm,22) movecs_in(1:inp_strlen(movecs_in)), ip
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/ |
| H A D | hess_init.F | 37 character*255 movecs_in, title_vecs, basis_vecs
151 if (.not. rtdb_cget(rtdb, 'scf:input vectors', 1, movecs_in))
154 if (.not.movecs_read_header(movecs_in,title_vecs,basis_vecs,
225 if (.not. rtdb_cget(rtdb, 'dft:input vectors', 1, movecs_in))
228 if (.not.movecs_read_header(movecs_in,title_vecs,basis_vecs,
353 if (.not. rtdb_cget(rtdb, 'dft:input vectors', 1, movecs_in))
357 if (.not. rtdb_cget(rtdb, 'scf:input vectors', 1, movecs_in))
367 $ nopen, nclosed, scftype, movecs_in, omp2, odft,
|